From d845ef5e8f482e383e8f995b435dc6148df43c30 Mon Sep 17 00:00:00 2001
From: jatempl <jatempl@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 20 Nov 2014 18:59:07 +0000
Subject: [PATCH] ATC version 2.0, date: Nov20

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12758 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 examples/USER/atc/hardy/consistency.screen    |  850 +-----
 .../atc/hardy/eam_kernel_convergence.screen   | 2462 +----------------
 .../USER/atc/hardy/eam_unistrain_cell.screen  |   78 +-
 .../USER/atc/hardy/eam_unistrain_mesh.screen  |  118 +-
 .../atc/hardy/eam_unistrain_qcylinder.screen  |   75 +-
 .../atc/hardy/eam_unistrain_qsphere.screen    |   75 +-
 .../USER/atc/hardy/eam_unistrain_step.screen  |  117 +-
 .../USER/atc/hardy/eam_volume_stretch.screen  |  121 +-
 examples/USER/atc/hardy/eshelby_static.screen | 1280 +--------
 examples/USER/atc/hardy/nvt.screen            |   99 +-
 10 files changed, 90 insertions(+), 5185 deletions(-)

diff --git a/examples/USER/atc/hardy/consistency.screen b/examples/USER/atc/hardy/consistency.screen
index 6f8d61d90d..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/consistency.screen
+++ b/examples/USER/atc/hardy/consistency.screen
@@ -1,843 +1,11 @@
-LAMMPS (30 Aug 2013)
-units		metal
-atom_style	atomic
-variable L equal 16
-variable E equal 8
-# create domain
-lattice         fcc 3.615 origin 0.25 0.25 0.25
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-region		mdRegion block 0 $L -3 3 -3 3
-region		mdRegion block 0 16 -3 3 -3 3
-boundary	p p p
-create_box	1 mdRegion
-Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
-  4 by 1 by 1 MPI processor grid
-# create atoms
-create_atoms	1 region mdRegion
-Created 2304 atoms
-mass		1 63.550
-group		internal region mdRegion
-2304 atoms in group internal
-# specify inter-atomic potential
-pair_style	eam
-pair_coeff  	* * ../../../../potentials/Cu_u3.eam
-# specify neighbor/re-neighboring parameters
-neighbor	0.3 bin
-#neigh_modify	every 10 delay 0 check no
-neigh_modify	delay 10000 check no
-min_modify line quadratic
-minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
-Memory usage per processor = 2.95316 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0     -8156.16            0     -8156.16 -0.027860375 
-       1            0     -8156.16            0     -8156.16 -0.027860375 
-Loop time of 0.00680125 on 4 procs for 1 steps with 2304 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8156.16000524     -8156.16000524     -8156.16000524
-  Force two-norm initial, final = 8.48911e-13 8.39584e-13
-  Force max component initial, final = 3.2252e-14 3.01703e-14
-  Final line search alpha, max atom move = 1 3.01703e-14
-  Iterations, force evaluations = 1 2
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Pair  time (%) = 0.00625521 (91.9715)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000327826 (4.82008)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000218213 (3.20842)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15600 max 15504 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 62208
-Ave neighs/atom = 27
-Neighbor list builds = 0
-Dangerous builds = 0
-#               ID  group atc PhysicsType ParameterFile
-fix             AtC internal   atc field
-ATC: constructing shape function field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-fix_modify      AtC mesh  create $E 1 1 mdRegion f p p
-fix_modify      AtC mesh  create 8 1 1 mdRegion f p p
- ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
-fix_modify      AtC fields none
-fix_modify      AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
-fix_modify      AtC gradients add displacement
-fix_modify      AtC set reference_potential_energy
-#fix_modify      AtC  hardy_reset 1
-# output
-thermo		10
-thermo_style custom step pe ke press lx ly lz
-fix_modify	AtC  output        consistencyFE 1 text tensor_components
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-# displace atoms
-# NOTE we need to figure out how to output post minimize w/o a "run"
-#   or try to interface with "dump"
-# this is fine, no integrator is being used
-timestep 0.0
-# initial before minimization?
-run 	1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1     -8156.16            0 -0.027860375        57.84        21.69        21.69 
-       2     -8156.16            0 -0.027860375        57.84        21.69        21.69 
-Loop time of 0.0255541 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00240105 (9.39598)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000230432 (0.901741)
-Outpt time (%) = 0.000131726 (0.515481)
-Other time (%) = 0.0227908 (89.1868)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15678 max 15411 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment
-variable n equal 10
-variable i loop $n
-variable i loop 10
-# NOTE this does not generate KE
-label loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.02892 -10.845 -10.845) to (57.8689 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       2   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
-       3   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
-Loop time of 0.00759006 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8156.14582163     -8156.14582163     -8156.14582163
-  Force two-norm initial, final = 1.20171e-12 7.98441e-13
-  Force max component initial, final = 5.47843e-14 2.98234e-14
-  Final line search alpha, max atom move = 1 2.98234e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00667787 (87.9818)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000374675 (4.93639)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000537515 (7.08183)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15597 max 15508 min
-Histogram: 1 0 0 0 1 1 0 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       3   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
-       4   -8156.1458            0   -1381.2949     57.89784        21.69        21.69 
-Loop time of 0.0305048 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00235128 (7.70792)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000155747 (0.510566)
-Outpt time (%) = 0.000559568 (1.83436)
-Other time (%) = 0.0274382 (89.9471)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15623 max 15488 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.0578689 -10.845 -10.845) to (57.8979 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       4   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
-       5   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
-Loop time of 0.00743103 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8156.10329875     -8156.10329875     -8156.10329875
-  Force two-norm initial, final = 1.39476e-12 8.93933e-13
-  Force max component initial, final = 1.06757e-13 5.59136e-14
-  Final line search alpha, max atom move = 1 5.59136e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00667727 (89.8566)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000433147 (5.8289)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000320613 (4.31452)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15563 max 15540 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       5   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
-       6   -8156.1033            0   -2755.9958    57.955738        21.69        21.69 
-Loop time of 0.0286701 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00227046 (7.91927)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000166774 (0.5817)
-Outpt time (%) = 0.000535548 (1.86797)
-Other time (%) = 0.0256973 (89.6311)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15650 max 15466 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.0868468 -10.845 -10.845) to (57.9268 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       6   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
-       7   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
-Loop time of 0.00750422 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8156.03247785     -8156.03247785     -8156.03247785
-  Force two-norm initial, final = 2.13199e-12 8.14844e-13
-  Force max component initial, final = 1.57712e-13 5.37209e-14
-  Final line search alpha, max atom move = 1 5.37209e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00677872 (90.332)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00043571 (5.8062)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000289798 (3.8618)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15567 max 15532 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       7   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
-       8   -8156.0325            0   -4124.1199    58.013694        21.69        21.69 
-Loop time of 0.0287238 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00232071 (8.07938)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000146508 (0.510058)
-Outpt time (%) = 0.000488341 (1.70012)
-Other time (%) = 0.0257683 (89.7104)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15659 max 15491 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.115854 -10.845 -10.845) to (57.9559 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       8   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
-       9   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
-Loop time of 0.00728536 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8155.93340042     -8155.93340042     -8155.93340042
-  Force two-norm initial, final = 1.09341e-12 6.35419e-13
-  Force max component initial, final = 5.68295e-14 3.66235e-14
-  Final line search alpha, max atom move = 1 3.66235e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00666147 (91.4365)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000346005 (4.74932)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000277877 (3.81418)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15569 max 15539 min
-Histogram: 1 0 0 1 1 0 0 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       9   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
-      10   -8155.9334            0   -5485.7179    58.071707        21.69        21.69 
-Loop time of 0.0293248 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00235546 (8.03231)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000166237 (0.566884)
-Outpt time (%) = 0.000518978 (1.76976)
-Other time (%) = 0.0262841 (89.631)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15643 max 15487 min
-Histogram: 1 0 0 2 0 0 0 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.144889 -10.845 -10.845) to (57.9849 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      10   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
-      11   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
-Loop time of 0.00727099 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8155.80610648     -8155.80610648     -8155.80610648
-  Force two-norm initial, final = 1.05408e-12 6.84939e-13
-  Force max component initial, final = 5.43732e-14 3.31436e-14
-  Final line search alpha, max atom move = 1 3.31436e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00667995 (91.8713)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00033623 (4.62426)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.00025481 (3.50447)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15561 max 15539 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      11   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
-      12   -8155.8061            0   -6840.8461    58.129779        21.69        21.69 
-Loop time of 0.0302055 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00233757 (7.73891)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000163257 (0.540488)
-Outpt time (%) = 0.000486493 (1.61061)
-Other time (%) = 0.0272182 (90.11)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15606 max 15482 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.173954 -10.845 -10.845) to (58.014 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      12   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
-      13   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
-Loop time of 0.00774026 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8155.65063641     -8155.65063641     -8155.65063641
-  Force two-norm initial, final = 1.14329e-12 6.31554e-13
-  Force max component initial, final = 7.85249e-14 4.52208e-14
-  Final line search alpha, max atom move = 1 4.52208e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00686681 (88.7155)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000567853 (7.33636)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000305593 (3.9481)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15560 max 15537 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      13   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
-      14   -8155.6506            0   -8189.4905    58.187909        21.69        21.69 
-Loop time of 0.0298388 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00234622 (7.86298)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000140786 (0.471822)
-Outpt time (%) = 0.000484467 (1.62361)
-Other time (%) = 0.0268673 (90.0416)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15642 max 15467 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.203048 -10.845 -10.845) to (58.043 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      14    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
-      15    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
-Loop time of 0.00734794 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8155.46703122     -8155.46703122     -8155.46703122
-  Force two-norm initial, final = 1.009e-12 7.09731e-13
-  Force max component initial, final = 5.45874e-14 4.54584e-14
-  Final line search alpha, max atom move = 1 4.54584e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00674921 (91.8517)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00032419 (4.41198)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000274539 (3.73627)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15572 max 15532 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      15    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
-      16    -8155.467            0   -9531.6689    58.246097        21.69        21.69 
-Loop time of 0.0295253 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00237668 (8.04961)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00020659 (0.699703)
-Outpt time (%) = 0.00047797 (1.61885)
-Other time (%) = 0.0264641 (89.6318)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15669 max 15428 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.232171 -10.845 -10.845) to (58.0722 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      16   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
-      17   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
-Loop time of 0.00736821 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8155.25533188     -8155.25533188     -8155.25533188
-  Force two-norm initial, final = 1.43358e-12 7.91452e-13
-  Force max component initial, final = 8.69461e-14 3.39728e-14
-  Final line search alpha, max atom move = 1 3.39728e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00677371 (91.9316)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000338376 (4.59237)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000256121 (3.47603)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15577 max 15529 min
-Histogram: 2 0 0 0 0 0 0 0 1 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      17   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
-      18   -8155.2553            0   -10867.404    58.304343        21.69        21.69 
-Loop time of 0.0307941 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00236946 (7.69453)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000199497 (0.64784)
-Outpt time (%) = 0.000513554 (1.6677)
-Other time (%) = 0.0277116 (89.9899)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15638 max 15446 min
-Histogram: 1 0 0 0 1 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.261324 -10.845 -10.845) to (58.1013 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      18   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
-      19   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
-Loop time of 0.00725049 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8155.01558008     -8155.01558008     -8155.01558008
-  Force two-norm initial, final = 1.28582e-12 5.73333e-13
-  Force max component initial, final = 7.8125e-14 4.13116e-14
-  Final line search alpha, max atom move = 1 4.13116e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00671351 (92.5939)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000296533 (4.08984)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.000240445 (3.31626)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15592 max 15514 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      19   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
-      20   -8155.0156            0   -12196.682    58.362647        21.69        21.69 
-Loop time of 0.0297967 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00233924 (7.85069)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00017792 (0.597113)
-Outpt time (%) = 0.000502944 (1.68792)
-Other time (%) = 0.0267766 (89.8643)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15677 max 15419 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
-  change_box all x scale 1.001 remap
-Changing box ...
-  orthogonal box = (-0.290505 -10.845 -10.845) to (58.1305 10.845 10.845)
-  minimize  1.e-10 1.e-10 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3939 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      20   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
-      21   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
-Loop time of 0.00733876 on 4 procs for 1 steps with 2304 atoms
-
-Minimization stats:
-  Stopping criterion = energy tolerance
-  Energy initial, next-to-last, final = 
-        -8154.74781829     -8154.74781829     -8154.74781829
-  Force two-norm initial, final = 1.23916e-12 7.54091e-13
-  Force max component initial, final = 6.14256e-14 4.77318e-14
-  Final line search alpha, max atom move = 1 4.77318e-14
-  Iterations, force evaluations = 1 2
-
-Pair  time (%) = 0.00675911 (92.1015)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000314295 (4.28267)
-Outpt time (%) = 0 (0)
-Other time (%) = 0.00026536 (3.61587)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15601 max 15502 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-  velocity all set 0 0 0
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.4019 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-      21   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
-      22   -8154.7478            0   -13519.498     58.42101        21.69        21.69 
-Loop time of 0.0291134 on 4 procs for 1 steps with 2304 atoms
-
-Pair  time (%) = 0.00235003 (8.07199)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000175238 (0.601914)
-Outpt time (%) = 0.000495434 (1.70174)
-Other time (%) = 0.0260927 (89.6244)
-
-Nlocal:    576 ave 576 max 576 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1692 ave 1692 max 1692 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    15552 ave 15703 max 15408 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-FullNghs:  31104 ave 31104 max 31104 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 124416
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.consistency loop_i
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_kernel_convergence.screen b/examples/USER/atc/hardy/eam_kernel_convergence.screen
index f717769651..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_kernel_convergence.screen
+++ b/examples/USER/atc/hardy/eam_kernel_convergence.screen
@@ -1,2455 +1,11 @@
-LAMMPS (30 Aug 2013)
-log    eam_kernel_convergence.log
-units    metal
-dimension  3
-boundary  p p p
-atom_style      atomic
-# create system
-variable a equal 4.08
-lattice		fcc $a
-lattice		fcc 4.0800000000000000711
-Lattice spacing in x,y,z = 4.08 4.08 4.08
-region    SYSTEM    block -6 6 -6 6 -6 6
-create_box  1 SYSTEM
-Created orthogonal box = (-24.48 -24.48 -24.48) to (24.48 24.48 24.48)
-  1 by 2 by 2 MPI processor grid
-create_atoms  1 region SYSTEM
-Created 6912 atoms
-mass    1 196.97
-group    internal region SYSTEM
-6912 atoms in group internal
-# n-th shell at sqrt(n/2) * a for FCC
-# distances 1:2.9   2:4.1  3:5.1   4:5.8   5:6.5
-# counts    1:12:12 2:6:18 3:24:42 4:12:54 5:24:78
-pair_style  eam
-pair_coeff    * * ../../../../potentials/Au_u3.eam
-# specify neighbor/re-neighboring parameters
-neighbor  0.3 bin
-neigh_modify  delay 1000000
-thermo    10
-thermo_style	custom step ke pe pxx pyy pzz pxy
-timestep  0.0
-reset_timestep  0
-velocity	all set 0.0 0.0 0.0 sum no units box
-fix         ATC internal atc hardy
-ATC: constructing kernel field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-fix_modify  ATC mesh create 1 1 1 SYSTEM p p p
- ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
-fix_modify  ATC  fields none
-fix_modify  ATC  fields add mass_density stress number_density
-##fix_modify  ATC  set reference_potential_energy
-fix_modify  ATC  output        eam_kernel_convergenceFE 1 text tensor_components
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-##fix_modify  ATC  on_the_fly kernel on  ## NOTE HACK REJ 8Jan13 temporary
-##fix_modify  ATC  on_the_fly bond on
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-# relative to a
-variable d equal 0.1
-variable n equal 60
-variable i loop $n
-variable i loop 60
-label loop_i
-  variable R equal $i*$d
-  variable R equal 1*$d
-  variable R equal 1*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.10000000000000000555*$a
-  variable Ra equal 0.10000000000000000555*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 0.40800000000000002931
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       0            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       1            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0388415 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00668323 (17.2064)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000434041 (1.11747)
-Outpt time (%) = 0.00015521 (0.3996)
-Other time (%) = 0.031569 (81.2765)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 2*$d
-  variable R equal 2*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.2000000000000000111*$a
-  variable Ra equal 0.2000000000000000111*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 0.81600000000000005862
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       1            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       2            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0444712 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00655448 (14.7387)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000383198 (0.861677)
-Outpt time (%) = 0.00036943 (0.830716)
-Other time (%) = 0.0371641 (83.5689)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 3*$d
-  variable R equal 3*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.30000000000000004441*$a
-  variable Ra equal 0.30000000000000004441*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 1.224000000000000199
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       2            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       3            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.04445 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00666296 (14.9898)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000398874 (0.897354)
-Outpt time (%) = 0.000319004 (0.717669)
-Other time (%) = 0.0370692 (83.3952)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 4*$d
-  variable R equal 4*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.4000000000000000222*$a
-  variable Ra equal 0.4000000000000000222*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 1.6320000000000001172
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       3            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       4            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0450163 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00657719 (14.6107)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000380218 (0.844623)
-Outpt time (%) = 0.000315726 (0.701359)
-Other time (%) = 0.0377432 (83.8433)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 5*$d
-  variable R equal 5*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.5*$a
-  variable Ra equal 0.5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 2.0400000000000000355
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       4            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       5            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0467604 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00669754 (14.3231)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000395298 (0.845368)
-Outpt time (%) = 0.000298798 (0.638998)
-Other time (%) = 0.0393688 (84.1926)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 6*$d
-  variable R equal 6*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.60000000000000008882*$a
-  variable Ra equal 0.60000000000000008882*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 2.4480000000000003979
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       5            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       6            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0444613 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00662082 (14.8912)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000426888 (0.960136)
-Outpt time (%) = 0.000336528 (0.756901)
-Other time (%) = 0.037077 (83.3917)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 7*$d
-  variable R equal 7*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.70000000000000006661*$a
-  variable Ra equal 0.70000000000000006661*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 2.8560000000000003162
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       6            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       7            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.043804 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00669903 (15.2932)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000481784 (1.09986)
-Outpt time (%) = 0.000290036 (0.662122)
-Other time (%) = 0.0363332 (82.9449)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 8*$d
-  variable R equal 8*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.80000000000000004441*$a
-  variable Ra equal 0.80000000000000004441*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 3.2640000000000002345
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       7            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       8            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0430405 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00658572 (15.3012)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000426412 (0.990723)
-Outpt time (%) = 0.000294507 (0.684255)
-Other time (%) = 0.0357338 (83.0238)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 9*$d
-  variable R equal 9*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 0.9000000000000000222*$a
-  variable Ra equal 0.9000000000000000222*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 3.6720000000000001528
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       8            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-       9            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0435542 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00668299 (15.3441)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000415802 (0.954676)
-Outpt time (%) = 0.000314295 (0.721618)
-Other time (%) = 0.0361412 (82.9796)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 10*$d
-  variable R equal 10*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1*$a
-  variable Ra equal 1*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 4.0800000000000000711
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-       9            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      10            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0486593 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00675815 (13.8887)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00060457 (1.24245)
-Outpt time (%) = 0.000319958 (0.657547)
-Other time (%) = 0.0409766 (84.2113)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 11*$d
-  variable R equal 11*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.1000000000000000888*$a
-  variable Ra equal 1.1000000000000000888*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 4.4880000000000004334
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      10            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      11            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.043182 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00663495 (15.3651)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000424802 (0.983748)
-Outpt time (%) = 0.000311017 (0.720247)
-Other time (%) = 0.0358112 (82.9309)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 12*$d
-  variable R equal 12*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.2000000000000001776*$a
-  variable Ra equal 1.2000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 4.8960000000000007958
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      11            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      12            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0425012 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00653344 (15.3724)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000374615 (0.881422)
-Outpt time (%) = 0.000294507 (0.692937)
-Other time (%) = 0.0352986 (83.0533)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 13*$d
-  variable R equal 13*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.3000000000000000444*$a
-  variable Ra equal 1.3000000000000000444*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 5.30400000000000027
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      12            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      13            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0425894 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00661176 (15.5244)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000386238 (0.906887)
-Outpt time (%) = 0.00029546 (0.693741)
-Other time (%) = 0.035296 (82.8749)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 14*$d
-  variable R equal 14*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.4000000000000001332*$a
-  variable Ra equal 1.4000000000000001332*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 5.7120000000000006324
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      13            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      14            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0442333 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00668049 (15.1028)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00046289 (1.04647)
-Outpt time (%) = 0.000296593 (0.670519)
-Other time (%) = 0.0367934 (83.1802)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 15*$d
-  variable R equal 15*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.5*$a
-  variable Ra equal 1.5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 6.1200000000000001066
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      14            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      15            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0436885 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00662446 (15.1629)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000436783 (0.999765)
-Outpt time (%) = 0.000319958 (0.732361)
-Other time (%) = 0.0363073 (83.1049)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 16*$d
-  variable R equal 16*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.6000000000000000888*$a
-  variable Ra equal 1.6000000000000000888*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 6.528000000000000469
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      15            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      16            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0439955 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00660646 (15.0162)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000481367 (1.09413)
-Outpt time (%) = 0.000303268 (0.689317)
-Other time (%) = 0.0366044 (83.2003)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 17*$d
-  variable R equal 17*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.7000000000000001776*$a
-  variable Ra equal 1.7000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 6.9360000000000008313
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      16            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      17            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0434833 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00669628 (15.3997)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000483215 (1.11127)
-Outpt time (%) = 0.000315428 (0.725401)
-Other time (%) = 0.0359883 (82.7636)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 18*$d
-  variable R equal 18*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.8000000000000000444*$a
-  variable Ra equal 1.8000000000000000444*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 7.3440000000000003055
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      17            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      18            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0477023 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00672126 (14.09)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000448525 (0.940258)
-Outpt time (%) = 0.000302494 (0.634128)
-Other time (%) = 0.04023 (84.3356)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 19*$d
-  variable R equal 19*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 1.9000000000000001332*$a
-  variable Ra equal 1.9000000000000001332*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 7.7520000000000006679
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      18            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      19            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0470713 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00674224 (14.3234)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000493646 (1.04872)
-Outpt time (%) = 0.000291288 (0.618822)
-Other time (%) = 0.0395442 (84.009)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 20*$d
-  variable R equal 20*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2*$a
-  variable Ra equal 2*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 8.1600000000000001421
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      19            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      20            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.048237 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00677496 (14.0452)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000567019 (1.17549)
-Outpt time (%) = 0.00029999 (0.621909)
-Other time (%) = 0.040595 (84.1574)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 21*$d
-  variable R equal 21*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.1000000000000000888*$a
-  variable Ra equal 2.1000000000000000888*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 8.5680000000000013927
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      20            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      21            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0509337 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00661951 (12.9963)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00161797 (3.17662)
-Outpt time (%) = 0.000371218 (0.728826)
-Other time (%) = 0.042325 (83.0982)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 22*$d
-  variable R equal 22*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.2000000000000001776*$a
-  variable Ra equal 2.2000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 8.9760000000000008669
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      21            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      22            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0464286 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.0066936 (14.417)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000405967 (0.874391)
-Outpt time (%) = 0.000337005 (0.725856)
-Other time (%) = 0.038992 (83.9828)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 23*$d
-  variable R equal 23*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.3000000000000002665*$a
-  variable Ra equal 2.3000000000000002665*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 9.3840000000000021174
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      22            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      23            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0457432 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00663924 (14.5142)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000397205 (0.868337)
-Outpt time (%) = 0.000336826 (0.73634)
-Other time (%) = 0.03837 (83.8812)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 24*$d
-  variable R equal 24*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.4000000000000003553*$a
-  variable Ra equal 2.4000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 9.7920000000000015916
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      23            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      24            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0460812 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00662678 (14.3807)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000387967 (0.84192)
-Outpt time (%) = 0.0003317 (0.719816)
-Other time (%) = 0.0387347 (84.0576)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 25*$d
-  variable R equal 25*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.5*$a
-  variable Ra equal 2.5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 10.199999999999999289
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      24            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      25            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0444973 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00659299 (14.8166)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000383079 (0.860905)
-Outpt time (%) = 0.000355303 (0.798484)
-Other time (%) = 0.0371659 (83.524)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 26*$d
-  variable R equal 26*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.6000000000000000888*$a
-  variable Ra equal 2.6000000000000000888*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 10.60800000000000054
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      25            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      26            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0452562 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.006598 (14.5792)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000348926 (0.771001)
-Outpt time (%) = 0.000234187 (0.517469)
-Other time (%) = 0.0380751 (84.1323)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 27*$d
-  variable R equal 27*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.7000000000000001776*$a
-  variable Ra equal 2.7000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 11.016000000000001791
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      26            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      27            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0462826 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00662923 (14.3234)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000385463 (0.832847)
-Outpt time (%) = 0.000336051 (0.726085)
-Other time (%) = 0.0389318 (84.1177)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 28*$d
-  variable R equal 28*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.8000000000000002665*$a
-  variable Ra equal 2.8000000000000002665*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 11.424000000000001265
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      27            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      28            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0453917 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.0065527 (14.4359)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000399888 (0.88097)
-Outpt time (%) = 0.000322282 (0.710002)
-Other time (%) = 0.0381169 (83.9731)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 29*$d
-  variable R equal 29*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 2.9000000000000003553*$a
-  variable Ra equal 2.9000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 11.832000000000002515
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      28            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      29            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0468631 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00654542 (13.9671)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000425279 (0.907493)
-Outpt time (%) = 0.000329494 (0.7031)
-Other time (%) = 0.0395629 (84.4223)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 30*$d
-  variable R equal 30*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3*$a
-  variable Ra equal 3*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 12.240000000000000213
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      29            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      30            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0452335 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00657338 (14.5321)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000432432 (0.955999)
-Outpt time (%) = 0.000304997 (0.674272)
-Other time (%) = 0.0379227 (83.8376)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 31*$d
-  variable R equal 31*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.1000000000000000888*$a
-  variable Ra equal 3.1000000000000000888*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 12.648000000000001464
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      30            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      31            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0480517 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00655156 (13.6344)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000382543 (0.796106)
-Outpt time (%) = 0.000351429 (0.731356)
-Other time (%) = 0.0407662 (84.8381)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 32*$d
-  variable R equal 32*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.2000000000000001776*$a
-  variable Ra equal 3.2000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 13.056000000000000938
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      31            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      32            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0477419 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00654197 (13.7028)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000469983 (0.984423)
-Outpt time (%) = 0.000343025 (0.718498)
-Other time (%) = 0.040387 (84.5943)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 33*$d
-  variable R equal 33*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.3000000000000002665*$a
-  variable Ra equal 3.3000000000000002665*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 13.464000000000002188
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      32            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      33            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0460263 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00656921 (14.2727)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000368297 (0.800189)
-Outpt time (%) = 0.000332475 (0.722358)
-Other time (%) = 0.0387563 (84.2047)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 34*$d
-  variable R equal 34*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.4000000000000003553*$a
-  variable Ra equal 3.4000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 13.872000000000001663
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      33            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      34            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0473687 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00670165 (14.1478)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000524163 (1.10656)
-Outpt time (%) = 0.000349283 (0.737371)
-Other time (%) = 0.0397936 (84.0082)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 35*$d
-  variable R equal 35*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.5*$a
-  variable Ra equal 3.5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 14.280000000000001137
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      34            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      35            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.046108 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00654757 (14.2005)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000339448 (0.736203)
-Outpt time (%) = 0.000317812 (0.689277)
-Other time (%) = 0.0389032 (84.374)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 36*$d
-  variable R equal 36*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.6000000000000000888*$a
-  variable Ra equal 3.6000000000000000888*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 14.688000000000000611
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      35            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      36            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0488273 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00661004 (13.5376)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000516057 (1.0569)
-Outpt time (%) = 0.000327706 (0.671154)
-Other time (%) = 0.0413735 (84.7344)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 37*$d
-  variable R equal 37*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.7000000000000001776*$a
-  variable Ra equal 3.7000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 15.096000000000001862
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      36            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      37            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0482109 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00662351 (13.7386)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00036943 (0.766279)
-Outpt time (%) = 0.000328839 (0.682085)
-Other time (%) = 0.0408891 (84.813)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 38*$d
-  variable R equal 38*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.8000000000000002665*$a
-  variable Ra equal 3.8000000000000002665*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 15.504000000000001336
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      37            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      38            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0471065 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.006558 (13.9216)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000435412 (0.924314)
-Outpt time (%) = 0.000320494 (0.680361)
-Other time (%) = 0.0397926 (84.4737)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 39*$d
-  variable R equal 39*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 3.9000000000000003553*$a
-  variable Ra equal 3.9000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 15.912000000000002586
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      38            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      39            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0549213 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00675124 (12.2926)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000515997 (0.939521)
-Outpt time (%) = 0.00526404 (9.5847)
-Other time (%) = 0.04239 (77.1832)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 40*$d
-  variable R equal 40*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4*$a
-  variable Ra equal 4*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 16.320000000000000284
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      39            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      40            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0495687 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00669849 (13.5135)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000469565 (0.947302)
-Outpt time (%) = 0.000340939 (0.68781)
-Other time (%) = 0.0420597 (84.8513)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 41*$d
-  variable R equal 41*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.1000000000000005329*$a
-  variable Ra equal 4.1000000000000005329*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 16.728000000000001535
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      40            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      41            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0490418 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.0066058 (13.4697)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000433326 (0.883584)
-Outpt time (%) = 0.000357926 (0.729838)
-Other time (%) = 0.0416448 (84.9168)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 42*$d
-  variable R equal 42*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.2000000000000001776*$a
-  variable Ra equal 4.2000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 17.136000000000002785
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      41            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      42            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0508096 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00657028 (12.9312)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000399768 (0.786797)
-Outpt time (%) = 0.00033778 (0.664795)
-Other time (%) = 0.0435017 (85.6172)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 43*$d
-  variable R equal 43*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.2999999999999998224*$a
-  variable Ra equal 4.2999999999999998224*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 17.544000000000000483
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      42            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      43            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0507447 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00655782 (12.9232)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000423729 (0.835023)
-Outpt time (%) = 0.000360966 (0.711337)
-Other time (%) = 0.0434021 (85.5305)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 44*$d
-  variable R equal 44*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.4000000000000003553*$a
-  variable Ra equal 4.4000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 17.952000000000001734
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      43            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      44            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0505193 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00671071 (13.2835)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00045383 (0.89833)
-Outpt time (%) = 0.000358701 (0.710027)
-Other time (%) = 0.042996 (85.1082)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 45*$d
-  variable R equal 45*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.5*$a
-  variable Ra equal 4.5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 18.359999999999999432
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      44            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      45            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0524542 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.006612 (12.6053)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000409305 (0.780309)
-Outpt time (%) = 0.000383735 (0.731561)
-Other time (%) = 0.0450492 (85.8829)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 46*$d
-  variable R equal 46*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.6000000000000005329*$a
-  variable Ra equal 4.6000000000000005329*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 18.768000000000004235
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      45            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      46            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0492374 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00649416 (13.1895)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000331461 (0.67319)
-Outpt time (%) = 0.000332773 (0.675853)
-Other time (%) = 0.042079 (85.4615)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 47*$d
-  variable R equal 47*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.7000000000000001776*$a
-  variable Ra equal 4.7000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 19.176000000000001933
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      46            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      47            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0506536 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00669324 (13.2138)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000456214 (0.900655)
-Outpt time (%) = 0.000328243 (0.648015)
-Other time (%) = 0.0431759 (85.2376)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 48*$d
-  variable R equal 48*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.8000000000000007105*$a
-  variable Ra equal 4.8000000000000007105*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 19.584000000000003183
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      47            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      48            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0503905 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.0066368 (13.1707)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000430107 (0.853548)
-Outpt time (%) = 0.000324786 (0.644538)
-Other time (%) = 0.0429988 (85.3312)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 49*$d
-  variable R equal 49*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 4.9000000000000003553*$a
-  variable Ra equal 4.9000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 19.992000000000000881
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      48            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      49            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0500505 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00659347 (13.1736)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000380039 (0.759312)
-Outpt time (%) = 0.000337005 (0.673329)
-Other time (%) = 0.04274 (85.3937)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 50*$d
-  variable R equal 50*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5*$a
-  variable Ra equal 5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 20.399999999999998579
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      49            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      50            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0518271 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00671631 (12.9591)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000467718 (0.902457)
-Outpt time (%) = 0.000360131 (0.69487)
-Other time (%) = 0.044283 (85.4436)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 51*$d
-  variable R equal 51*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.1000000000000005329*$a
-  variable Ra equal 5.1000000000000005329*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 20.808000000000003382
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      50            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      51            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0526264 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00670689 (12.7444)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00036931 (0.701759)
-Outpt time (%) = 0.000372231 (0.707309)
-Other time (%) = 0.0451779 (85.8466)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 52*$d
-  variable R equal 52*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.2000000000000001776*$a
-  variable Ra equal 5.2000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 21.21600000000000108
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      51            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      52            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0524865 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.0066576 (12.6844)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000452936 (0.862957)
-Outpt time (%) = 0.000351846 (0.670356)
-Other time (%) = 0.0450241 (85.7823)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 53*$d
-  variable R equal 53*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.3000000000000007105*$a
-  variable Ra equal 5.3000000000000007105*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 21.624000000000002331
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      52            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      53            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0540738 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00665456 (12.3064)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000372946 (0.689699)
-Outpt time (%) = 0.000340104 (0.628963)
-Other time (%) = 0.0467062 (86.3749)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 54*$d
-  variable R equal 54*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.4000000000000003553*$a
-  variable Ra equal 5.4000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 22.032000000000003581
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      53            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      54            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0548586 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00666082 (12.1418)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000418544 (0.762951)
-Outpt time (%) = 0.000342011 (0.623442)
-Other time (%) = 0.0474372 (86.4718)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 55*$d
-  variable R equal 55*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.5*$a
-  variable Ra equal 5.5*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 22.440000000000001279
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      54            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      55            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0522921 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00653929 (12.5053)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000342727 (0.655408)
-Outpt time (%) = 0.000322282 (0.616312)
-Other time (%) = 0.0450878 (86.223)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 56*$d
-  variable R equal 56*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.6000000000000005329*$a
-  variable Ra equal 5.6000000000000005329*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 22.84800000000000253
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      55            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      56            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.053045 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00649953 (12.2529)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000308335 (0.581271)
-Outpt time (%) = 0.000325024 (0.612733)
-Other time (%) = 0.0459121 (86.5531)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 57*$d
-  variable R equal 57*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.7000000000000001776*$a
-  variable Ra equal 5.7000000000000001776*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 23.256000000000000227
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      56            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      57            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0528077 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.0065245 (12.3552)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000353277 (0.668987)
-Outpt time (%) = 0.000313759 (0.594153)
-Other time (%) = 0.0456162 (86.3817)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 58*$d
-  variable R equal 58*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.8000000000000007105*$a
-  variable Ra equal 5.8000000000000007105*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 23.664000000000005031
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      57            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      58            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0526786 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00652826 (12.3926)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000332415 (0.631025)
-Outpt time (%) = 0.000316858 (0.601494)
-Other time (%) = 0.0455011 (86.3749)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 59*$d
-  variable R equal 59*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 5.9000000000000003553*$a
-  variable Ra equal 5.9000000000000003553*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 24.072000000000002728
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      58            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      59            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0535012 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00652122 (12.1889)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000347257 (0.649063)
-Outpt time (%) = 0.000323713 (0.605057)
-Other time (%) = 0.046309 (86.5569)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
-  variable R equal $i*$d
-  variable R equal 60*$d
-  variable R equal 60*0.10000000000000000555
-  variable Ra equal $R*$a
-  variable Ra equal 6*$a
-  variable Ra equal 6*4.0800000000000000711
-  fix_modify	ATC  kernel quartic_sphere ${Ra}
-  fix_modify	ATC  kernel quartic_sphere 24.480000000000000426
-# initial (1)
-run 1
-Setting up run ...
- ATC: computing bond matrix .done
-Memory usage per processor = 18.2282 Mbytes
-Step KinEng PotEng Pxx Pyy Pzz Pxy 
-      59            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-      60            0    -27164.16    0.0224632    0.0224632    0.0224632 -3.0464385e-13 
-Loop time of 0.0536864 on 4 procs for 1 steps with 6912 atoms
-
-Pair  time (%) = 0.00665629 (12.3985)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000488102 (0.909173)
-Outpt time (%) = 0.000350952 (0.653707)
-Other time (%) = 0.0461911 (86.0387)
-
-Nlocal:    1728 ave 1728 max 1728 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2463 ave 2463 max 2463 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46656 ave 46656 max 46656 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  93312 ave 93312 max 93312 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 373248
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-next i
-jump in.eam_kernel_convergence loop_i
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_unistrain_cell.screen b/examples/USER/atc/hardy/eam_unistrain_cell.screen
index 7fad9ae3d8..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_unistrain_cell.screen
+++ b/examples/USER/atc/hardy/eam_unistrain_cell.screen
@@ -1,71 +1,11 @@
-LAMMPS (30 Aug 2013)
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
-  4 by 1 by 1 MPI processor grid
-Created 4896 atoms
-4608 atoms in group internal
-ATC: constructing kernel field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
- ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
-Setting up run ...
- ATC: Warning: Using native lammps partitioning
- ATC: computing bond matrix ..........done
-Memory usage per processor = 34.3603 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-       1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00502104 on 4 procs for 1 steps with 4896 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Pair  time (%) = 0.00451404 (89.9025)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000368595 (7.34102)
-Outpt time (%) = 7.65324e-05 (1.52423)
-Other time (%) = 6.18696e-05 (1.23221)
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
-Displacing atoms ...
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-Setting up run ...
- ATC: Warning: Using native lammps partitioning
- ATC: computing bond matrix ..........done
-Memory usage per processor = 34.3603 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1   -17252.771            0   -14787.592       130.14        21.69        21.69 
- ATC: Warning: Using native lammps partitioning
-       2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0564872 on 4 procs for 1 steps with 4896 atoms
-
-Pair  time (%) = 0.00467855 (8.28249)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000373602 (0.661392)
-Outpt time (%) = 0.000627637 (1.11111)
-Other time (%) = 0.0508074 (89.945)
-
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_unistrain_mesh.screen b/examples/USER/atc/hardy/eam_unistrain_mesh.screen
index aaaebaf74b..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_unistrain_mesh.screen
+++ b/examples/USER/atc/hardy/eam_unistrain_mesh.screen
@@ -1,111 +1,11 @@
-LAMMPS (30 Aug 2013)
-log eam_unistrain_mesh
-units		metal
-atom_style	atomic
-# create domain
-lattice         fcc 3.615 origin 0.25 0.25 0.25
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-region		simRegion block -18 18 -3 3 -3 3
-region		feRegion  block -18 18 -3 3 -3 3
-boundary	f p p
-create_box	1 simRegion
-Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
-  4 by 1 by 1 MPI processor grid
-# create atoms
-region		mdRegion block -17 17 -3 3 -3 3
-create_atoms	1 region mdRegion
-Created 4896 atoms
-mass		1 63.550
-atom_modify sort 0 1
-# specify interal atoms
-region		mdInternal block -16 16 -3 3 -3 3
-group		internal region mdInternal
-4608 atoms in group internal
-# specify inter-atomic potential
-pair_style	eam
-pair_coeff  	* * ../../../../potentials/Cu_u3.eam
-# specify neighbor/re-neighboring parameters
-neighbor	0.3 bin
-neigh_modify	every 10 delay 0 check no
-# setup thermal output
-thermo		10
-thermo_style custom step pe ke press lx ly lz
-#               ID  group atc PhysicsType ParameterFile
-fix             AtC internal   atc field
-ATC: constructing shape function field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-# fix_modify      AtC atom_element_map eulerian 1
-fix_modify      AtC fields none
-fix_modify      AtC fields add mass_density displacement stress internal_energy
-fix_modify      AtC gradients add displacement
-fix_modify      AtC fields add rotation stretch
-# fix_modify      AtC on_the_fly kernel on
-#               ID  part keywords    nx ny nz region
-fix_modify      AtC mesh create 9 1 1 feRegion f p p
- ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
-#fix_modify      AtC mesh data_decomposition
-timestep 0.001
-reset_timestep	0
-run 		1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 22.0758 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-       1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00502497 on 4 procs for 1 steps with 4896 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Pair  time (%) = 0.00446779 (88.9117)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000370204 (7.3673)
-Outpt time (%) = 0.000114799 (2.28456)
-Other time (%) = 7.21812e-05 (1.43645)
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
-displace_atoms	all ramp x -0.6507 0.6507 x -65.07 65.07
-Displacing atoms ...
-fix_modify	AtC  output eam_unistrain_meshFE 1 text tensor_components
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-run		1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 22.0758 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1   -17252.771            0   -14787.592       130.14        21.69        21.69 
-       2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0613153 on 4 procs for 1 steps with 4896 atoms
-
-Pair  time (%) = 0.00466156 (7.60261)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000404179 (0.659181)
-Outpt time (%) = 0.00141346 (2.30524)
-Other time (%) = 0.0548361 (89.433)
-
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
index 0ae5d4d9a2..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
+++ b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
@@ -1,68 +1,11 @@
-LAMMPS (30 Aug 2013)
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
-  4 by 1 by 1 MPI processor grid
-Created 4896 atoms
-4608 atoms in group internal
-ATC: constructing kernel field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
- ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 34.3603 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-       1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.004924 on 4 procs for 1 steps with 4896 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Pair  time (%) = 0.00442356 (89.8367)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00033915 (6.8877)
-Outpt time (%) = 8.29101e-05 (1.6838)
-Other time (%) = 7.83801e-05 (1.5918)
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
-Displacing atoms ...
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 34.3603 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1   -17252.771            0   -14787.592       130.14        21.69        21.69 
-       2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0577895 on 4 procs for 1 steps with 4896 atoms
-
-Pair  time (%) = 0.00456053 (7.89162)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.00036943 (0.639268)
-Outpt time (%) = 0.000626504 (1.08411)
-Other time (%) = 0.052233 (90.385)
-
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen
index f9c7532e89..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen
+++ b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen
@@ -1,68 +1,11 @@
-LAMMPS (30 Aug 2013)
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
-  4 by 1 by 1 MPI processor grid
-Created 4896 atoms
-4608 atoms in group internal
-ATC: constructing kernel field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
- ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 12.3855 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-       1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00503403 on 4 procs for 1 steps with 4896 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Pair  time (%) = 0.00445276 (88.4533)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000399053 (7.92711)
-Outpt time (%) = 8.45194e-05 (1.67896)
-Other time (%) = 9.7692e-05 (1.94063)
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
-Displacing atoms ...
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 12.3855 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1   -17252.771            0   -14787.592       130.14        21.69        21.69 
-       2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0662282 on 4 procs for 1 steps with 4896 atoms
-
-Pair  time (%) = 0.00455725 (6.88113)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000357509 (0.539813)
-Outpt time (%) = 0.000589728 (0.890449)
-Other time (%) = 0.0607237 (91.6886)
-
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_unistrain_step.screen b/examples/USER/atc/hardy/eam_unistrain_step.screen
index db0699732f..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_unistrain_step.screen
+++ b/examples/USER/atc/hardy/eam_unistrain_step.screen
@@ -1,110 +1,11 @@
-LAMMPS (30 Aug 2013)
-units		metal
-atom_style	atomic
-# create domain
-lattice         fcc 3.615 origin 0.25 0.25 0.25
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-region		simRegion block -18 18 -3 3 -3 3
-region		feRegion block -18 18 -3 3 -3 3
-boundary	f p p
-create_box	1 simRegion
-Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845)
-  4 by 1 by 1 MPI processor grid
-# create atoms
-region		mdRegion block -17 17 -3 3 -3 3
-create_atoms	1 region mdRegion
-Created 4896 atoms
-mass		1 63.550
-# specify interal atoms
-region		mdInternal block -16 16 -3 3 -3 3
-group		internal region mdInternal
-4608 atoms in group internal
-# specify inter-atomic potential
-pair_style	eam
-pair_coeff  	* * ../../../../potentials/Cu_u3.eam
-# specify neighbor/re-neighboring parameters
-neighbor	0.3 bin
-neigh_modify	every 10 delay 0 check no
-# setup thermal output
-thermo		10
-thermo_style custom step pe ke press lx ly lz
-#               ID  group atc PhysicsType ParameterFile
-fix             AtC internal atc hardy
-ATC: constructing kernel field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-fix_modify      AtC kernel step 9.0375
-# fix_modify      AtC atom_element_map eulerian 1
-fix_modify      AtC fields none
-fix_modify      AtC fields add mass_density displacement stress internal_energy
-fix_modify      AtC gradients add displacement
-# fix_modify	AtC  on_the_fly kernel on
-# fix_modify	AtC  on_the_fly bond on
-#               ID  part keywords    nx ny nz region
-fix_modify      AtC mesh create 9 1 1 feRegion f p p
- ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
-# equilibrate MD field
-timestep 0.001
-reset_timestep	0
-run 		1
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 34.3603 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       0   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-       1   -17256.022            0   -2117.8338       130.14        21.69        21.69 
-Loop time of 0.00491542 on 4 procs for 1 steps with 4896 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Pair  time (%) = 0.00442022 (89.9257)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000348747 (7.09496)
-Outpt time (%) = 6.56247e-05 (1.33508)
-Other time (%) = 8.08239e-05 (1.64429)
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
-displace_atoms	all ramp x -0.6507 0.6507 x -65.07 65.07
-Displacing atoms ...
-fix_modify	AtC  output eam_unistrain_stepFE 1 text
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-run		1
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 34.3603 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1   -17252.771            0   -14787.592       130.14        21.69        21.69 
-       2   -17252.771            0   -14787.592       130.14        21.69        21.69 
-Loop time of 0.0609433 on 4 procs for 1 steps with 4896 atoms
-
-Pair  time (%) = 0.00458765 (7.52773)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000336945 (0.552883)
-Outpt time (%) = 0.000727952 (1.19447)
-Other time (%) = 0.0552908 (90.7249)
-
-Nlocal:    1224 ave 1296 max 1152 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    2259 ave 2592 max 1926 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    32508 ave 34992 max 29952 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  65016 ave 69984 max 60048 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 260064
-Ave neighs/atom = 53.1176
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eam_volume_stretch.screen b/examples/USER/atc/hardy/eam_volume_stretch.screen
index 66a0b2561c..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eam_volume_stretch.screen
+++ b/examples/USER/atc/hardy/eam_volume_stretch.screen
@@ -1,114 +1,11 @@
-LAMMPS (30 Aug 2013)
-units		metal
-atom_style	atomic
-# create domain
-lattice         fcc 3.615 origin 0.25 0.25 0.25
-Lattice spacing in x,y,z = 3.615 3.615 3.615
-region		simRegion  block -3 3 -3 3 -3 3
-region		feRegion   block -3 3 -3 3 -3 3
-region		mdRegion   block -3 3 -3 3 -3 3
-region		mdInternal block -3 3 -3 3 -3 3
-boundary	p p p
-create_box	1 simRegion
-Created orthogonal box = (-10.845 -10.845 -10.845) to (10.845 10.845 10.845)
-  1 by 2 by 2 MPI processor grid
-# create atoms
-create_atoms	1 region mdRegion
-Created 864 atoms
-mass		1 63.550
-# specify interal atoms
-group		internal region mdInternal
-864 atoms in group internal
-# specify inter-atomic potential
-pair_style	eam
-pair_coeff  	* * ../../../../potentials/Cu_u3.eam
-# specify neighbor/re-neighboring parameters
-neighbor	0.3 bin
-neigh_modify	every 10 delay 0 check no
-# setup thermal output
-thermo		10
-thermo_style custom step pe ke press lx ly lz
-# time integrator
-# fix		NVE all nve
-#               ID  group atc PhysicsType ParameterFile
-fix             AtC internal   atc field
-ATC: constructing shape function field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-fix_modify      AtC  fields none
-fix_modify      AtC  fields add mass_density
-fix_modify      AtC  fields add internal_energy
-fix_modify      AtC  fields add stress
-#               ID  part keywords    nx ny nz region
-fix_modify      AtC mesh create 2 2 2 feRegion p p p
- ATC: created uniform mesh with 27 nodes, 8 unique nodes, and 8 elements
-log		eam_volume_stretch.log
-# equilibrate MD field
-timestep 0.0 # 0.001
-reset_timestep	0
-run 		1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 20.2625 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       0     -3058.56            0 -0.027860375        21.69        21.69        21.69 
-       1     -3058.56            0 -0.027860375        21.69        21.69        21.69 
-Loop time of 0.00117427 on 4 procs for 1 steps with 864 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Pair  time (%) = 0.000917137 (78.1026)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000172377 (14.6795)
-Outpt time (%) = 3.82662e-05 (3.25872)
-Other time (%) = 4.64916e-05 (3.95919)
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Nlocal:    216 ave 216 max 216 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1080 ave 1080 max 1080 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    5832 ave 5832 max 5832 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  11664 ave 11664 max 11664 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 46656
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
-# stretch system
-change_box	all x scale 1.001 y scale 1.001 z scale 1.001 remap
-Changing box ...
-  orthogonal box = (-10.8558 -10.845 -10.845) to (10.8558 10.845 10.845)
-  orthogonal box = (-10.8558 -10.8558 -10.845) to (10.8558 10.8558 10.845)
-  orthogonal box = (-10.8558 -10.8558 -10.8558) to (10.8558 10.8558 10.8558)
-fix_modify	AtC  output eam_volume_stretchFE 1 text tensor_components
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-run		1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 20.2625 Mbytes
-Step PotEng KinEng Press Lx Ly Lz 
-       1   -3058.5204            0   -4126.8763     21.71169     21.71169     21.71169 
-       2   -3058.5204            0   -4126.8763     21.71169     21.71169     21.71169 
-Loop time of 0.018849 on 4 procs for 1 steps with 864 atoms
-
-Pair  time (%) = 0.000905097 (4.80184)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000151515 (0.803838)
-Outpt time (%) = 0.000442207 (2.34605)
-Other time (%) = 0.0173501 (92.0483)
-
-Nlocal:    216 ave 216 max 216 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    1080 ave 1080 max 1080 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    5832 ave 5832 max 5832 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  11664 ave 11664 max 11664 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 46656
-Ave neighs/atom = 54
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/eshelby_static.screen b/examples/USER/atc/hardy/eshelby_static.screen
index caba44cb12..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/eshelby_static.screen
+++ b/examples/USER/atc/hardy/eshelby_static.screen
@@ -1,1273 +1,11 @@
-LAMMPS (30 Aug 2013)
-log    eshelby_static.log
-units    metal
-dimension  3
-boundary  p p p
-atom_style      atomic
-# create system
-#lattice fcc 3.615 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
-#lattice fcc 3.615 origin 0.2 0.2 0.2 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
-lattice fcc 4.08 origin 0.25 0.25 0.25
-Lattice spacing in x,y,z = 4.08 4.08 4.08
-region    SYSTEM    block -10 10 -10 10 0 3
-region    UPPER     block -10 10   0 10 0 3
-region    LOWER     block -10  0 -10 10 0 3
-create_box  1 SYSTEM
-Created orthogonal box = (-40.8 -40.8 0) to (40.8 40.8 12.24)
-  2 by 2 by 1 MPI processor grid
-create_atoms  1 region SYSTEM
-Created 4800 atoms
-mass    1 63.55
-group    internal region SYSTEM
-4800 atoms in group internal
-group    upper region UPPER
-2400 atoms in group upper
-group    lower region LOWER
-2400 atoms in group lower
-#pair_style  eam
-#pair_coeff  * * ../../../../potentials/Cu_u3.eam
-#pair_style lj/smooth 8.0 10.0
-#pair_coeff * * 10.0 1.5
-pair_style  lj/smooth/linear 5.456108274435118
-pair_coeff    * * 0.7242785984051078 2.598146797350056
-# define region
-region  abovecrack block -2.01 2.01  0 8 INF INF units lattice
-group   abovecrack region abovecrack
-384 atoms in group abovecrack
-region  belowcrack block -2.01 2.01 -8 0 INF INF units lattice
-group   belowcrack region belowcrack
-384 atoms in group belowcrack
-neighbor  1.0 bin
-neigh_modify  delay 1000000
-neigh_modify  exclude group abovecrack belowcrack
-thermo    10
-compute_modify  thermo_temp extra 0
-region  FORCECHECK block -6  0  6 10 0 3
-group   FORCECHECK region FORCECHECK
-288 atoms in group FORCECHECK
-compute   fxsum FORCECHECK reduce sum fx
-compute   fysum FORCECHECK reduce sum fy
-compute   fzsum FORCECHECK reduce sum fz
-thermo_style  custom step ke pe press c_fxsum c_fysum c_fzsum
-thermo_modify  format 1 %4i  format 2 %3.1g  format 3 %20.16g
-timestep  0.0
-# (1) minimize the system to get a relaxed configuration
-min_modify line quadratic
-variable tol equal 1.e-11
-minimize  0.0 ${tol} 100000 1000000
-minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
-Memory usage per processor = 2.89514 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-   0   0   -18803.88531507588    157.04581 3.4067194e-13 7.5394552e-14 -1.1171619e-15 
-  10   0   -18804.05078386973   -167.23257 0.0038622644  -0.02973841 -2.7822961e-14 
-  20   0   -18804.05398912934   -154.10675  -0.02209957 -0.079098411 -7.7483013e-14 
-  30   0   -18804.05486888189   -133.48818 -0.013415553  0.039069634 1.3330819e-13 
-  40   0   -18804.05508909051   -129.97657 -0.025714944 -0.00039124981 2.825702e-14 
-  50   0   -18804.05511094083   -130.96286 0.00017302887 -0.00041936437 2.8474273e-14 
-  60   0   -18804.05511286108   -130.04134 -8.0562031e-06 0.00040854586 1.4817637e-13 
-  70   0   -18804.05511296557   -129.72642 2.4196188e-05 -8.3754634e-05 -8.2968141e-14 
-  80   0   -18804.05511297355   -129.64952 -2.8214304e-05 0.00016439854 -1.7192415e-13 
-  90   0   -18804.05511297455   -129.62765 -2.763398e-05 -1.3852197e-05 -1.0552489e-13 
- 100   0   -18804.05511297478   -129.61925 -5.0791248e-06 -1.5172318e-05 -1.473598e-13 
- 110   0   -18804.05511297482   -129.61875 -2.3891669e-07 4.3035847e-06 -8.2480275e-14 
- 120   0   -18804.05511297477   -129.61941 4.1478414e-07 -2.9139069e-07 2.8750763e-14 
- 130   0   -18804.05511297506   -129.61928 -8.2070128e-08 -1.155778e-08 1.8408353e-14 
- 140   0   -18804.05511297482   -129.61924 -4.4570566e-08 2.6123951e-08 1.3097633e-13 
- 150   0   -18804.05511297488   -129.61922 -2.699227e-08 2.1606944e-08 -1.1053083e-13 
- 160   0     -18804.055112975   -129.61922 6.8667407e-09 9.0120222e-09 -7.0315769e-14 
- 170   0   -18804.05511297498   -129.61922  3.88537e-09 3.1573261e-09 -1.5273464e-13 
- 180   0    -18804.0551129748   -129.61922 3.7525026e-10 -2.6212562e-10 9.9078408e-14 
- 190   0   -18804.05511297483   -129.61922 5.6720697e-12 8.8140874e-12 -4.9151834e-14 
- 200   0   -18804.05511297479   -129.61922 -5.3396542e-11 3.7182177e-11 1.0315588e-13 
- 210   0   -18804.05511297483   -129.61922 -7.4321343e-12 3.6389846e-12 1.5270715e-13 
- 217   0   -18804.05511297483   -129.61922 -8.7495582e-13 -9.0918848e-13 -1.5813771e-13 
-Loop time of 1.27546 on 4 procs for 217 steps with 4800 atoms
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18803.8853151      -18804.055113      -18804.055113
-  Force two-norm initial, final = 2.91621 9.94487e-12
-  Force max component initial, final = 0.331329 4.98176e-13
-  Final line search alpha, max atom move = 1 4.98176e-13
-  Iterations, force evaluations = 217 434
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-Pair  time (%) = 1.07709 (84.4473)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.15181 (11.9023)
-Outpt time (%) = 0.00254393 (0.199451)
-Other time (%) = 0.0440157 (3.45096)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46555.5 ave 46908 max 46203 min
-Histogram: 1 1 0 0 0 0 0 0 1 1
-
-Total # of neighbors = 186222
-Ave neighs/atom = 38.7963
-Neighbor list builds = 0
-Dangerous builds = 0
-write_restart  eshelby.restart
-System init for write_restart ...
-# (2) pull crack apart
-reset_timestep  0
-fix             PK1 internal atc field
-ATC: constructing shape function field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 6
-# NOTE tune this relative to lattice size
-fix_modify      PK1 mesh create 10 10 1 SYSTEM p f p
- ATC: created uniform mesh with 242 nodes, 110 unique nodes, and 100 elements
-fix_modify      PK1 fields none
-fix_modify      PK1 fields add mass_density internal_energy temperature stress displacement
-fix_modify	PK1 fields add eshelby_stress transformed_stress
-fix_modify      PK1 gradients add displacement
-fix_modify      PK1 set reference_potential_energy
-fix_modify      PK1 output eshelby_staticFE 1 text binary tensor_components
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-#fix_modify	PK1  on_the_fly
-#-- make concentric loops around one/both of the crack tips
-#-- & another around undefected material (loop0)
-fix_modify      PK1 mesh create_faceset loop0 box -6  0  6 10 -INF INF outward
- ATC: created faceset loop0 with 10 faces
-fix_modify      PK1 output boundary_integral eshelby_stress faceset loop0
-fix_modify      PK1 output boundary_integral         stress faceset loop0
-fix_modify      PK1 output boundary_integral         internal_energy faceset loop0
-#fix_modify      PK1  output boundary_integral displacement_gradient faceset loop0
-fix_modify      PK1 mesh create_faceset loop1 box -6  0 -2 2 -INF INF outward
- ATC: created faceset loop1 with 10 faces
-fix_modify      PK1 output boundary_integral eshelby_stress faceset loop1
-fix_modify      PK1 output boundary_integral         stress faceset loop1
-fix_modify      PK1 output boundary_integral         internal_energy faceset loop1
-#fix_modify      PK1  output boundary_integral displacement_gradient faceset loop1
-fix_modify      PK1 mesh create_faceset loop2 box -8  0 -4 4 -INF INF outward
- ATC: created faceset loop2 with 16 faces
-fix_modify      PK1 output boundary_integral eshelby_stress faceset loop2
-fix_modify      PK1 output boundary_integral         stress faceset loop2
-fix_modify      PK1 output boundary_integral         internal_energy faceset loop2
-#fix_modify      PK1  output boundary_integral displacement_gradient faceset loop2
-fix_modify      PK1 mesh create_faceset loop3 box -10 0 -6 6 -INF INF outward
- ATC: created faceset loop3 with 22 faces
-fix_modify      PK1 output boundary_integral eshelby_stress faceset loop3
-fix_modify      PK1 output boundary_integral         stress faceset loop3
-fix_modify      PK1 output boundary_integral         internal_energy faceset loop3
-#fix_modify      PK1  output boundary_integral displacement_gradient faceset loop3
-fix_modify      PK1 mesh create_faceset loop4 box  0  8 -6 6 -INF INF outward
- ATC: created faceset loop4 with 20 faces
-fix_modify      PK1 output boundary_integral eshelby_stress faceset loop4
-fix_modify      PK1 output boundary_integral         stress faceset loop4
-fix_modify      PK1 output boundary_integral         internal_energy faceset loop4
-#fix_modify      PK1  output boundary_integral displacement_gradient faceset loop4
-#-- compute across crack jumps in displacement
-#fix             PK1upper internal atc hardy
-#fix_modify      PK1upper mesh create 10 5 1 UPPER p f p
-#fix_modify      PK1upper fields none
-#fix_modify      PK1upper fields add displacement
-#fix             PK1lower lower atc hardy
-#fix_modify      PK1lower mesh create 10 5 1 LOWER p f p
-#fix_modify      PK1lower fields none
-#fix_modify      PK1lower fields add displacement
-# initial (1)
-run   1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-   0   0   -18804.05511297483   -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 
-   1   0   -18804.05511297483   -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 
-Loop time of 0.109182 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00274354 (2.51282)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000295699 (0.270831)
-Outpt time (%) = 0.000140786 (0.128947)
-Other time (%) = 0.106002 (97.0874)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    46429.5 ave 46491 max 46397 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-FullNghs:  92859 ave 92859 max 92859 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 371436
-Ave neighs/atom = 77.3825
-Neighbor list builds = 0
-Dangerous builds = 0
-# increment (2)
-variable L equal 20
-variable n equal 10
-variable i loop $n
-variable i loop 10
-# NOTE this does not generate KE
-# NOTE crack is complete at i =8 / 10
-variable s equal 0.08*$L/$n
-variable s equal 0.08*20/$n
-variable s equal 0.08*20/10
-label loop_i
-  variable strain equal $i*$s
-  variable strain equal 1*$s
-  variable strain equal 1*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 1, total strain 0.16000000000000000333
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 41.4528 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-   1   0   -18796.24699487574   -27029.118 0.0043960333 -0.0014055346 -2.1929333e-13 
-  10   0   -18796.59340724873   -25837.901  0.003228698 -0.0079514347 2.0472166e-13 
-  20   0    -18796.6674229111   -25563.184  -0.41208254   0.60939356 -2.0133201e-14 
-  30   0   -18796.68137488175   -25530.748  -0.10427399  0.046278834 1.8345742e-13 
-  40   0   -18796.68416289275   -25532.787  0.037932219 6.742707e-05 -8.1854662e-14 
-  50   0   -18796.68482000328     -25530.1 -0.017743055 -0.022407353 1.3725132e-13 
-  60   0   -18796.68490342712   -25529.455 -0.0020694891 -0.00021194339  8.87658e-15 
-  70   0   -18796.68490563928   -25529.029 -0.00025956468 0.00076638248 6.737666e-15 
-  80   0   -18796.68490592246   -25528.794 0.00018670711 0.00010345638 2.3358052e-14 
-  90   0   -18796.68490596423   -25528.665 5.7402299e-05 -0.00011112274 3.9048625e-14 
- 100   0   -18796.68490596863   -25528.714 4.3186467e-05 -1.5316686e-05 -1.7127619e-13 
- 110   0   -18796.68490597046   -25528.743 -1.6546701e-05 2.5136036e-06 4.4969237e-14 
- 120   0   -18796.68490597065   -25528.748 -7.9352058e-06 1.4659191e-06 4.516873e-14 
- 130   0   -18796.68490597036   -25528.748 4.8463939e-07 -6.647491e-07 -8.9565508e-14 
- 140   0   -18796.68490597038   -25528.747 1.4258574e-07 2.4166009e-07 -1.0210062e-13 
- 150   0    -18796.6849059704   -25528.746 -1.5186279e-07 3.3560936e-07 4.9280025e-14 
- 160   0   -18796.68490597036   -25528.746 -1.3274959e-07 -7.2180252e-08 -7.3246964e-14 
- 170   0    -18796.6849059705   -25528.746 -2.2715599e-08 -5.7380609e-09 3.1984831e-14 
- 180   0   -18796.68490597034   -25528.746 9.6442526e-09 6.3084056e-09 1.0609569e-14 
- 190   0   -18796.68490597043   -25528.746 -3.5484652e-11 2.9988142e-09 -2.1633736e-14 
- 200   0   -18796.68490597063   -25528.746 -5.2937969e-10 -7.7295492e-10 -5.912458e-14 
- 210   0   -18796.68490597045   -25528.746 3.0338545e-10 4.6398359e-10 3.7685133e-14 
- 220   0   -18796.68490597037   -25528.746 1.5461683e-10 -8.041256e-11 -4.610895e-15 
- 230   0    -18796.6849059705   -25528.746 -9.2570447e-12 -6.5234379e-11 -5.6801785e-14 
- 240   0   -18796.68490597055   -25528.746 -1.9896646e-11 3.3817194e-11 9.6343072e-14 
- 249   0   -18796.68490597057   -25528.746 3.4677051e-13 6.539951e-12 -8.5036145e-15 
-Loop time of 1.39495 on 4 procs for 248 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18796.2469949      -18796.684906      -18796.684906
-  Force two-norm initial, final = 1.3176 9.93035e-12
-  Force max component initial, final = 0.199684 4.01235e-13
-  Final line search alpha, max atom move = 1 4.01235e-13
-  Iterations, force evaluations = 248 496
-
-Pair  time (%) = 1.1792 (84.5339)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.160825 (11.5291)
-Outpt time (%) = 0.0029304 (0.210073)
-Other time (%) = 0.0519891 (3.72697)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    38613 ave 38650 max 38593 min
-Histogram: 1 1 1 0 0 0 0 0 0 1
-FullNghs:  77226 ave 77226 max 77226 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 308904
-Ave neighs/atom = 64.355
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
- 249   0   -18796.68490597057   -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 
- 250   0   -18796.68490597057   -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 
-Loop time of 0.118351 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.0027042 (2.2849)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000363529 (0.307162)
-Outpt time (%) = 0.00698376 (5.90089)
-Other time (%) = 0.108299 (91.507)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    39234 ave 39251 max 39210 min
-Histogram: 1 0 0 0 0 1 0 1 0 1
-FullNghs:  78468 ave 78468 max 78468 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 313872
-Ave neighs/atom = 65.39
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 2*$s
-  variable strain equal 2*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 2, total strain 0.32000000000000000666
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 42.1056 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
- 250   0    -18774.7608425896    -50163.01  0.022793727 -0.0011966205 -6.9763639e-14 
- 260   0   -18775.11815298796   -48920.946 -0.0020464819  0.054982281 -1.2962201e-13 
- 270   0   -18775.18252080679   -48678.889  -0.34679638   0.69588603 -1.2788208e-13 
- 280   0   -18775.19462114314   -48656.554 -0.076015057  0.089569497 -1.744941e-13 
- 290   0   -18775.19691196808   -48656.927  0.035624013 0.00032299188 7.0958864e-14 
- 300   0   -18775.19746441122   -48656.203 -0.017029282 -0.019207942 -1.6668958e-13 
- 310   0   -18775.19753012962    -48655.78 -0.00092746818 -0.00063117528 -4.9509008e-14 
- 320   0    -18775.1975322318   -48655.465 -0.00035233821 0.00035846818 1.1448481e-13 
- 330   0   -18775.19753254089   -48655.282 0.00031000783 4.2978579e-05 4.7592139e-14 
- 340   0   -18775.19753260198   -48655.198 0.00012092645 -0.0001956234 -6.6075617e-14 
- 350   0   -18775.19753260996   -48655.259 8.355958e-05 -6.1522389e-05 -2.3907959e-14 
- 360   0   -18775.19753261247   -48655.294 -3.6272959e-05 -3.2757726e-05 6.0155006e-14 
- 370   0   -18775.19753261278   -48655.307 -1.201859e-06 1.8229791e-06 7.0894679e-14 
- 380   0   -18775.19753261278   -48655.306 3.3337492e-07 -1.4066916e-06 6.4266301e-14 
- 390   0   -18775.19753261297   -48655.305 -1.9304843e-07 3.1853504e-07 -7.5422307e-14 
- 400   0    -18775.1975326128   -48655.305 -4.3810387e-07 3.5975388e-07 -2.9199212e-13 
- 410   0   -18775.19753261264   -48655.305 -7.4599947e-08 -2.1594499e-08 1.7863662e-13 
- 420   0   -18775.19753261279   -48655.305 -9.5193689e-08 -3.6461161e-08 -2.0470257e-13 
- 430   0   -18775.19753261263   -48655.305 4.6607151e-08 8.6445473e-09 9.6754202e-14 
- 440   0    -18775.1975326129   -48655.305 2.4237351e-09 -1.2429845e-09 1.0966575e-13 
- 450   0   -18775.19753261285   -48655.305 8.1342633e-10 -5.063303e-10 -7.5980888e-15 
- 460   0   -18775.19753261275   -48655.305 -1.1228805e-10 1.0966651e-09 -1.9831879e-13 
- 470   0    -18775.1975326128   -48655.305 3.6006653e-10 -4.1751033e-10 7.1487954e-14 
- 480   0    -18775.1975326128   -48655.305 -7.0608855e-11 -7.7232654e-11 1.1836886e-13 
- 490   0   -18775.19753261282   -48655.305 -2.1050048e-11 2.8067392e-11 6.9531186e-14 
- 500   0   -18775.19753261291   -48655.305 -1.3303657e-12 1.0812714e-11 -3.0850322e-14 
- 502   0   -18775.19753261292   -48655.305 -2.2029077e-12 8.0001559e-12 7.7080703e-14 
-Loop time of 1.40186 on 4 procs for 252 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18774.7608426     -18775.1975326     -18775.1975326
-  Force two-norm initial, final = 1.30136 8.69208e-12
-  Force max component initial, final = 0.197635 3.90715e-13
-  Final line search alpha, max atom move = 1 3.90715e-13
-  Iterations, force evaluations = 252 504
-
-Pair  time (%) = 1.18083 (84.233)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.165018 (11.7713)
-Outpt time (%) = 0.00300181 (0.21413)
-Other time (%) = 0.0530118 (3.78153)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36961.5 ave 36975 max 36946 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-FullNghs:  73923 ave 73923 max 73923 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 295692
-Ave neighs/atom = 61.6025
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
- 502   0   -18775.19753261291   -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 
- 503   0   -18775.19753261291   -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 
-Loop time of 0.11497 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00261748 (2.27666)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000340104 (0.295819)
-Outpt time (%) = 0.00708228 (6.1601)
-Other time (%) = 0.10493 (91.2674)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    37098 ave 37123 max 37065 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-FullNghs:  74196 ave 74196 max 74196 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 296784
-Ave neighs/atom = 61.83
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 3*$s
-  variable strain equal 3*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 3, total strain 0.47999999999999998224
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 42.7584 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
- 503   0   -18740.22094539338   -71179.578  0.042436929 -0.00058766122 5.4461644e-14 
- 510   0   -18740.52574537834   -70113.846  0.019892443 -0.0066976455 -1.2749177e-13 
- 520   0   -18740.63866698476   -69700.828  -0.43415456   0.62751438 1.5471131e-13 
- 530   0   -18740.66253797384   -69635.147  -0.14858913 -0.043191718 4.748632e-14 
- 540   0    -18740.6660230413   -69628.118  0.033003494  0.010684797 4.9816054e-14 
- 550   0   -18740.66684194138   -69631.698 -0.012343376 -0.022846192 -5.7769761e-14 
- 560   0   -18740.66695998782    -69632.27 -0.0038103507 -0.006758347 1.8627461e-14 
- 570   0   -18740.66696771383   -69632.317 0.0010108722 0.00038579232 -3.6953079e-14 
- 580   0   -18740.66696843877   -69632.193 0.00032732592 -0.00057715667 6.4896005e-14 
- 590   0   -18740.66696862285   -69632.144 0.0004393829 -0.00015285667 -1.511534e-13 
- 600   0   -18740.66696865366     -69632.2 0.0002718906 8.0751254e-05 -1.3815338e-14 
- 610   0   -18740.66696866142   -69632.272 -3.6811401e-05 -6.1493862e-05 -4.1636833e-14 
- 620   0   -18740.66696866208   -69632.291 -1.1155812e-05 6.5073211e-06 -5.2661001e-14 
- 630   0   -18740.66696866224   -69632.299 -2.8684447e-06 5.8543601e-07 -3.9829251e-14 
- 640   0   -18740.66696866222   -69632.297 -7.6240734e-07 -7.3536712e-07 6.2965258e-14 
- 650   0   -18740.66696866228   -69632.296 -7.7940189e-07 2.5064706e-06 -1.4706986e-13 
- 660   0    -18740.6669686622   -69632.296 3.8750053e-07 1.4372821e-07 -3.1100122e-14 
- 670   0   -18740.66696866235   -69632.296 -1.8890263e-07 -1.7245331e-07 -7.3170636e-15 
- 680   0   -18740.66696866209   -69632.296 5.9915857e-08 -2.9041318e-08 -7.703907e-14 
- 690   0   -18740.66696866221   -69632.296 1.2799751e-08 -1.6205375e-08 -6.2477801e-14 
- 700   0   -18740.66696866215   -69632.296 5.0774321e-09 2.1777722e-09 -9.9720579e-14 
- 710   0   -18740.66696866214   -69632.296 -1.6058649e-09 4.0847939e-10 1.1093557e-14 
- 720   0   -18740.66696866211   -69632.296 2.5047088e-10 -9.5276707e-10 5.3210908e-14 
- 730   0   -18740.66696866212   -69632.296 1.5784225e-10 -5.5112915e-11 9.522938e-14 
- 740   0   -18740.66696866219   -69632.296 -1.1518922e-10 -2.0835743e-11 1.9975341e-14 
- 750   0    -18740.6669686621   -69632.296 -3.8143832e-11 4.6393645e-11 -6.0802058e-14 
- 760   0   -18740.66696866212   -69632.296 -9.0617494e-12 1.2776108e-11 1.2775718e-13 
- 770   0   -18740.66696866213   -69632.296 -2.5180353e-12 -1.8959756e-12 2.3569688e-14 
- 772   0   -18740.66696866214   -69632.296 -5.2109265e-12 -1.9328798e-12 -1.1258355e-14 
-Loop time of 1.49037 on 4 procs for 269 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18740.2209454     -18740.6669687     -18740.6669687
-  Force two-norm initial, final = 1.28947 9.88499e-12
-  Force max component initial, final = 0.19586 3.96302e-13
-  Final line search alpha, max atom move = 1 3.96302e-13
-  Iterations, force evaluations = 269 538
-
-Pair  time (%) = 1.25408 (84.1454)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.175615 (11.7832)
-Outpt time (%) = 0.003214 (0.215651)
-Other time (%) = 0.0574645 (3.85571)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36547.5 ave 36589 max 36503 min
-Histogram: 1 0 0 1 0 0 1 0 0 1
-FullNghs:  73095 ave 73095 max 73095 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 292380
-Ave neighs/atom = 60.9125
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
- 772   0   -18740.66696866215   -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 
- 773   0   -18740.66696866215   -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 
-Loop time of 0.113133 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00256819 (2.27005)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000352561 (0.311633)
-Outpt time (%) = 0.00667012 (5.8958)
-Other time (%) = 0.103543 (91.5225)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36654 ave 36717 max 36596 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-FullNghs:  73308 ave 73308 max 73308 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 293232
-Ave neighs/atom = 61.09
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 4*$s
-  variable strain equal 4*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 4, total strain 0.64000000000000001332
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 43.4112 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
- 773   0   -18693.66587952461   -90194.671  0.063702858 0.00034764707 3.1089714e-14 
- 780   0   -18693.97673971806   -89108.484  0.031180803 -0.0072593906 -1.0696131e-13 
- 790   0   -18694.10178196363   -88649.429  -0.45437346    0.6792836 -5.3984595e-15 
- 800   0   -18694.13014771662   -88567.278  -0.15697662 -0.013106095 -7.2589504e-14 
- 810   0   -18694.13402657088   -88559.997   0.02596227  0.044720917 -5.2988863e-14 
- 820   0   -18694.13485964635   -88563.347 -0.011123094 -0.022007456 -9.397344e-14 
- 830   0   -18694.13498855082   -88564.139 -0.0034872424 -0.0069926492 1.9340432e-14 
- 840   0   -18694.13499960769   -88564.237 0.00071682697 -0.00052543471 -1.3546456e-14 
- 850   0   -18694.13500022692   -88564.177 -0.00018710267 8.8516819e-05 -8.5794219e-14 
- 860   0   -18694.13500035583   -88564.103 0.00030396893 -0.00024100413 -2.134265e-13 
- 870   0   -18694.13500038065   -88564.126 0.00024126745 4.592756e-05 -5.439052e-13 
- 880   0   -18694.13500038689   -88564.176 -1.5490579e-05 -6.8952995e-05 -6.6298703e-13 
- 890   0   -18694.13500038718    -88564.19 -4.6769486e-06 2.1421428e-05 -2.0346971e-12 
- 900   0   -18694.13500038748   -88564.203 -1.9113332e-06 -1.5885822e-07 -2.1443611e-12 
- 910   0   -18694.13500038753   -88564.204 -1.809664e-07 -1.6506767e-06 -3.6864192e-12 
- 920   0   -18694.13500038753   -88564.203 -3.6953839e-07 6.4809133e-07 -5.7557188e-12 
- 930   0   -18694.13500038745   -88564.203 1.5219849e-07 3.1170517e-07 -2.1760104e-11 
- 940   0   -18694.13500038737   -88564.203 -2.2003925e-07 -3.0377181e-08 -1.9391159e-11 
- 950   0   -18694.13500038737   -88564.203 -2.1937908e-09 -6.6808879e-09 -6.9718068e-12 
- 960   0   -18694.13500038756   -88564.203 5.6044285e-09 -1.8903536e-08 -4.7082997e-13 
- 970   0    -18694.1350003873   -88564.203 1.7243584e-09 -3.0105237e-09 -8.1476492e-14 
- 980   0   -18694.13500038745   -88564.203 1.4689015e-09 3.1015348e-10 2.3777855e-14 
- 990   0   -18694.13500038741   -88564.203 -1.966375e-10 -2.0503779e-10 -3.0092248e-14 
-1000   0   -18694.13500038748   -88564.203 1.3654005e-10 -3.1843256e-10 -6.6578687e-14 
-1010   0   -18694.13500038744   -88564.203 -3.0276585e-11 1.1110089e-11 -1.2101604e-13 
-1020   0   -18694.13500038753   -88564.203 -3.0206456e-11 -1.5138533e-11 -1.6674162e-14 
-1030   0   -18694.13500038753   -88564.203 1.507389e-12 1.1376859e-11 -6.9095771e-14 
-1032   0   -18694.13500038751   -88564.203 1.2597073e-12 1.0879965e-11 3.8890766e-14 
-Loop time of 1.42236 on 4 procs for 259 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18693.6658795     -18694.1350004     -18694.1350004
-  Force two-norm initial, final = 1.28204 9.41219e-12
-  Force max component initial, final = 0.194164 4.11711e-13
-  Final line search alpha, max atom move = 1 4.11711e-13
-  Iterations, force evaluations = 259 518
-
-Pair  time (%) = 1.2017 (84.4863)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.163798 (11.5159)
-Outpt time (%) = 0.00298786 (0.210063)
-Other time (%) = 0.0538747 (3.78769)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36328.5 ave 36381 max 36265 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-FullNghs:  72657 ave 72657 max 72657 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 290628
-Ave neighs/atom = 60.5475
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1032   0   -18694.13500038751   -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 
-1033   0   -18694.13500038751   -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 
-Loop time of 0.106807 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00251204 (2.35195)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000287771 (0.269432)
-Outpt time (%) = 0.00684601 (6.40972)
-Other time (%) = 0.0971609 (90.9689)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36369 ave 36391 max 36349 min
-Histogram: 1 1 0 0 0 0 0 1 0 1
-FullNghs:  72738 ave 72738 max 72738 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 290952
-Ave neighs/atom = 60.615
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 5*$s
-  variable strain equal 5*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 5, total strain 0.80000000000000004441
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 44.064 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1033   0   -18636.11013032917   -107306.84  0.087179197 0.0015874207 5.9226929e-14 
-1040   0   -18636.43103673087   -106192.36  0.044337741 -0.0066832041 -2.711581e-13 
-1050   0   -18636.57280297759   -105676.48  -0.48638084    0.8314865 -7.1536527e-14 
-1060   0   -18636.60771660457   -105569.62  -0.16511159 -0.030767882 5.0612552e-13 
-1070   0   -18636.61229428169   -105559.38  0.021430043  0.030969805 6.5606374e-14 
-1080   0    -18636.6131951782   -105561.67 -0.0062332338 -0.016535145 -1.4061989e-12 
-1090   0   -18636.61336187003   -105564.55 -0.0033479828 -0.0098903018 -2.3661307e-12 
-1100   0   -18636.61337988257   -105565.01 0.00082221778 -0.0023605315 -7.5842631e-12 
-1110   0   -18636.61338086593   -105565.22 -0.00041685633 0.00079578125 -1.8850539e-11 
-1120   0   -18636.61338113123    -105565.3 0.0005607417 -0.00034040033 -1.6063452e-10 
-1130   0   -18636.61338119124    -105565.4 0.00025131709 1.3912646e-05 -2.1913269e-10 
-1140   0   -18636.61338120433   -105565.47 -1.6069476e-05 -8.4841428e-06 -1.807068e-09 
-1150   0   -18636.61338120511   -105565.48 -2.0354865e-05 -9.6508247e-06 -1.6113042e-09 
-1160   0    -18636.6133812051   -105565.49 -8.4560077e-06 6.3269038e-07 -1.6308327e-10 
-1170   0   -18636.61338120514   -105565.49 -2.6432899e-07 -1.3205451e-06 -1.4417877e-11 
-1180   0   -18636.61338120505   -105565.49 -5.2221108e-07 6.0279457e-07 -6.2287736e-12 
-1190   0   -18636.61338120524   -105565.49 1.2160526e-07 1.4909178e-06 -3.4658057e-11 
-1200   0   -18636.61338120506   -105565.49 -2.610876e-07 -1.0438531e-07 -5.191389e-12 
-1210   0   -18636.61338120499   -105565.49 -2.7802297e-08 -3.8082618e-08 -6.6586493e-14 
-1220   0   -18636.61338120526   -105565.49 1.7558125e-08 -1.2699266e-08 2.385505e-14 
-1230   0   -18636.61338120508   -105565.49 3.2094906e-10 -2.7796004e-09 1.0958595e-13 
-1240   0   -18636.61338120509   -105565.49 3.6676946e-09 -7.792043e-10 1.1116975e-13 
-1250   0   -18636.61338120498   -105565.49 1.3566517e-09 9.0741524e-10 3.6538654e-13 
-1260   0   -18636.61338120516   -105565.49 1.7336501e-10 -5.0765115e-10 -3.5913113e-14 
-1270   0   -18636.61338120517   -105565.49 -4.7390856e-11 -8.8615663e-11 -3.1520793e-14 
-1280   0   -18636.61338120521   -105565.49 -6.1333239e-11 6.4489745e-11 -7.3884475e-14 
-1290   0   -18636.61338120518   -105565.49 -2.2122047e-11 -7.9136919e-12 -9.8118562e-14 
-1300   0   -18636.61338120521   -105565.49 1.081791e-11 1.3057743e-11 1.0332013e-14 
-1305   0   -18636.61338120521   -105565.49 5.0637371e-12 8.1071121e-12 -3.3531337e-14 
-Loop time of 1.49288 on 4 procs for 272 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18636.1101303     -18636.6133812     -18636.6133812
-  Force two-norm initial, final = 1.27885 8.7139e-12
-  Force max component initial, final = 0.192559 3.94851e-13
-  Final line search alpha, max atom move = 1 3.94851e-13
-  Iterations, force evaluations = 272 544
-
-Pair  time (%) = 1.2585 (84.2998)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.178499 (11.9567)
-Outpt time (%) = 0.00285649 (0.191341)
-Other time (%) = 0.0530302 (3.5522)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36205.5 ave 36236 max 36183 min
-Histogram: 1 1 0 0 0 1 0 0 0 1
-FullNghs:  72411 ave 72411 max 72411 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 289644
-Ave neighs/atom = 60.3425
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1305   0   -18636.61338120522   -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 
-1306   0   -18636.61338120522   -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 
-Loop time of 0.107637 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00256181 (2.38003)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000280023 (0.260154)
-Outpt time (%) = 0.00679702 (6.31473)
-Other time (%) = 0.0979986 (91.0451)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36277.5 ave 36294 max 36263 min
-Histogram: 1 0 1 0 0 1 0 0 0 1
-FullNghs:  72555 ave 72555 max 72555 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 290220
-Ave neighs/atom = 60.4625
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 6*$s
-  variable strain equal 6*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 6, total strain 0.95999999999999996447
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 44.7168 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1306   0   -18568.52876784999   -122625.13   0.11327516 0.0031492485 -6.8263971e-14 
-1310   0   -18568.74882073336   -121901.81  0.095186133 -0.0011416444 -8.7660781e-14 
-1320   0   -18569.00454251567   -120950.18   -0.2410968   0.95855071 2.5853018e-13 
-1330   0   -18569.07349706784   -120727.11  -0.24319965   -0.2912924 2.5074474e-13 
-1340   0   -18569.08574491055   -120691.34 -0.012980899   0.14967506 -3.1190935e-13 
-1350   0   -18569.08742093104   -120692.66  0.020268874 -0.022779739 -7.7562089e-14 
-1360   0   -18569.08784344275   -120694.96 -0.017030722 -0.011207164 -1.9529864e-13 
-1370   0   -18569.08790197284   -120695.45 -0.00055562662 -0.0042723235 -1.835242e-13 
-1380   0   -18569.08790491389   -120695.76 -0.0010121555 0.00048878622 -5.4929325e-13 
-1390   0    -18569.0879053711   -120695.97 0.00033781243 -0.00022074882 -1.9400809e-12 
-1400   0   -18569.08790544242   -120696.04 0.00023923846 -0.00026303293 -7.7404767e-12 
-1410   0   -18569.08790546677   -120696.15 0.00020998502 0.0001546831 -1.9456521e-11 
-1420   0   -18569.08790547033   -120696.18 -1.9687675e-06 -1.5683061e-05 -2.6463075e-11 
-1430   0   -18569.08790547062   -120696.19 -6.2370159e-06 1.6065939e-06 -5.4179854e-11 
-1440   0   -18569.08790547075    -120696.2 -4.190645e-06 -4.6222325e-07 -6.4106238e-12 
-1450   0   -18569.08790547073    -120696.2 5.0919634e-07 -1.0856681e-06 -8.6963423e-14 
-1460   0   -18569.08790547067    -120696.2 -2.9904815e-07 9.091392e-08 6.2362268e-13 
-1470   0   -18569.08790547063    -120696.2 2.0150636e-08 6.7285708e-07 2.618978e-12 
-1480   0   -18569.08790547054    -120696.2 -3.083908e-07 -6.9259129e-08 3.8106879e-12 
-1490   0   -18569.08790547073    -120696.2 2.6034682e-09 -1.2826672e-08 3.4164425e-13 
-1500   0   -18569.08790547059    -120696.2 6.7729363e-10 -4.2930907e-09 9.8204431e-14 
-1510   0   -18569.08790547062    -120696.2 -9.5846333e-10 -1.9455995e-09 4.7516678e-14 
-1520   0   -18569.08790547062    -120696.2 1.5667016e-09 -6.459461e-11 -1.4132272e-13 
-1530   0   -18569.08790547058    -120696.2 1.0396352e-09 1.4696064e-10 -3.2439329e-14 
-1540   0   -18569.08790547059    -120696.2 -1.3541683e-12 -4.5800821e-10 3.0200668e-14 
-1550   0    -18569.0879054705    -120696.2 -3.8374448e-11 -1.6138199e-11 -4.7493259e-14 
-1560   0   -18569.08790547055    -120696.2 -3.19902e-11 9.1507895e-12 1.8244087e-14 
-1570   0   -18569.08790547052    -120696.2 -1.7156297e-11 4.6740893e-12 3.5214887e-16 
-1575   0   -18569.08790547054    -120696.2 -5.0504343e-12 -3.9081775e-13 6.7177167e-14 
-Loop time of 1.43415 on 4 procs for 269 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18568.5287678     -18569.0879055     -18569.0879055
-  Force two-norm initial, final = 1.27524 9.29525e-12
-  Force max component initial, final = 0.191046 5.2689e-13
-  Final line search alpha, max atom move = 1 5.2689e-13
-  Iterations, force evaluations = 269 538
-
-Pair  time (%) = 1.23067 (85.8117)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.152007 (10.599)
-Outpt time (%) = 0.00275606 (0.192173)
-Other time (%) = 0.04872 (3.39712)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36160.5 ave 36177 max 36150 min
-Histogram: 1 1 0 0 1 0 0 0 0 1
-FullNghs:  72321 ave 72321 max 72321 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 289284
-Ave neighs/atom = 60.2675
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1575   0   -18569.08790547054    -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 
-1576   0   -18569.08790547054    -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 
-Loop time of 0.1097 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00253296 (2.309)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000263989 (0.240647)
-Outpt time (%) = 0.0067783 (6.17896)
-Other time (%) = 0.100124 (91.2714)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36175.5 ave 36206 max 36147 min
-Histogram: 1 0 1 0 0 0 1 0 0 1
-FullNghs:  72351 ave 72351 max 72351 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 289404
-Ave neighs/atom = 60.2925
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 7*$s
-  variable strain equal 7*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 7, total strain 1.1200000000000001066
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 45.3696 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1576   0   -18491.90169921529   -136205.45   0.14307644 0.0051325969 1.0172852e-13 
-1580   0    -18492.1310576982   -135456.73   0.12095202 0.0011746767 1.4052995e-13 
-1590   0   -18492.43123925865   -134349.55  -0.24024543    0.9903784 -1.7584198e-13 
-1600   0   -18492.52677637159   -134029.75  -0.27750893  -0.14147964 -8.1081843e-14 
-1610   0   -18492.54487664072   -133963.95 -0.026440274  0.078470791 1.7319913e-13 
-1620   0   -18492.54726511076   -133959.78  0.033197488 -0.011966987 1.1562539e-13 
-1630   0   -18492.54782232645   -133962.99 -0.022229907 -0.0082739991 1.1270845e-13 
-1640   0   -18492.54790581508   -133964.99 0.0004273738 -0.0098225601 1.9093147e-13 
-1650   0   -18492.54791271241   -133965.77 -0.00039139543 0.0001276143 8.4582688e-13 
-1660   0    -18492.5479137973   -133966.51 0.00060980725 -0.0001052093 1.9350329e-12 
-1670   0   -18492.54791403718   -133966.85 0.00023817137 -0.00052460153 2.0599427e-11 
-1680   0   -18492.54791412406   -133967.17 0.00012036401 0.00016590705 3.1029334e-11 
-1690   0   -18492.54791413136   -133967.22 4.3077888e-05 3.7995289e-05 2.1927101e-10 
-1700   0   -18492.54791413183   -133967.22 -2.1812294e-05 -2.2334739e-06 5.7539537e-11 
-1710   0   -18492.54791413153   -133967.22 -6.6937911e-07 2.7960399e-06 1.9197604e-12 
-1720   0    -18492.5479141317   -133967.22 2.699247e-06 2.5072053e-07 2.4410942e-13 
-1730   0   -18492.54791413172   -133967.22 5.4986594e-07 -2.6582947e-07 -8.9572447e-15 
-1740   0   -18492.54791413186   -133967.22 -3.0716408e-07 1.3843207e-06 4.2735693e-13 
-1750   0   -18492.54791413182   -133967.22 -2.7601617e-07 -9.7796011e-09 2.7825147e-12 
-1760   0   -18492.54791413178   -133967.22 -7.9591846e-08 -1.0148109e-07 8.6370928e-13 
-1770   0   -18492.54791413184   -133967.22 1.8878696e-08 -9.8577802e-09 3.5801223e-14 
-1780   0   -18492.54791413205   -133967.22 -6.1481142e-09 -4.2156327e-09 2.3894775e-13 
-1790   0   -18492.54791413176   -133967.22 -6.7764872e-10 2.9868985e-10 3.3884354e-14 
-1800   0   -18492.54791413182   -133967.22 1.4509676e-09 1.2334929e-09 -5.65702e-14 
-1810   0    -18492.5479141318   -133967.22 8.4658451e-10 -1.3259555e-10 -2.8058285e-14 
-1820   0    -18492.5479141317   -133967.22 -1.0651127e-10 -8.8667524e-11 6.1565336e-15 
-1830   0   -18492.54791413185   -133967.22 -4.1737809e-11 8.9127831e-11 -1.167573e-13 
-1840   0   -18492.54791413181   -133967.22 -5.2870488e-11 1.9493503e-11 -4.1844132e-14 
-1850   0   -18492.54791413184   -133967.22 -5.6782406e-12 1.2649759e-13 -1.0939426e-13 
-1860   0   -18492.54791413187   -133967.22 -1.9471408e-12 3.263459e-12 1.1285244e-14 
-1867   0   -18492.54791413186   -133967.22 6.9845188e-13 6.5521008e-12 -1.1701317e-13 
-Loop time of 1.57683 on 4 procs for 291 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18491.9016992     -18492.5479141     -18492.5479141
-  Force two-norm initial, final = 1.27584 9.73889e-12
-  Force max component initial, final = 0.189643 4.5029e-13
-  Final line search alpha, max atom move = 1 4.5029e-13
-  Iterations, force evaluations = 291 582
-
-Pair  time (%) = 1.34179 (85.0939)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.178335 (11.3097)
-Outpt time (%) = 0.00331348 (0.210136)
-Other time (%) = 0.053396 (3.38629)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36079.5 ave 36110 max 36044 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-FullNghs:  72159 ave 72159 max 72159 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 288636
-Ave neighs/atom = 60.1325
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1867   0   -18492.54791413186   -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 
-1868   0   -18492.54791413186   -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 
-Loop time of 0.110071 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00254023 (2.30781)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000335038 (0.304383)
-Outpt time (%) = 0.00693858 (6.30372)
-Other time (%) = 0.100257 (91.0841)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2856 ave 2856 max 2856 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    36094.5 ave 36117 max 36051 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-FullNghs:  72189 ave 72189 max 72189 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 288756
-Ave neighs/atom = 60.1575
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 8*$s
-  variable strain equal 8*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 8, total strain 1.2800000000000000266
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 46.0224 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ...........done
-Memory usage per processor = 24.3358 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-1868   0   -18407.23836455257   -148059.35   0.17824806 0.0077631243 -1.6145679e-13 
-1870   0   -18407.35825930425   -147753.08   0.17162524 0.0068226839 5.1991397e-14 
-1880   0   -18407.83559382475   -145851.12 -0.021096249  -0.13180348 2.8685387e-13 
-1890   0    -18408.2015011047   -144020.77  -0.64909152    1.2116413 1.6853186e-13 
-1900   0   -18408.59292951682   -141218.96  -0.08302438  -0.47582143 -1.4403756e-13 
-1910   0    -18409.4765396664   -134179.79   0.81588279   0.52187663 -1.4081618e-14 
-1920   0   -18413.66102681115   -125476.69  -0.75246577   0.63898014 2.3906745e-13 
-1930   0   -18416.45369771184   -120852.21   0.62028044  -0.10465531 9.6651246e-13 
-1940   0   -18421.53975460122   -112486.78  -0.65003602    1.5468217 9.6126319e-13 
-1950   0   -18427.38266756838   -104240.11  -0.84329602    1.5646833 1.841461e-12 
-1960   0   -18435.07175167299   -93444.303  -0.37984669    2.2664338 3.4765593e-14 
-1970   0   -18441.73057718596   -83874.061  0.058480218    1.3986995 1.3299761e-12 
-1980   0   -18449.28291594671   -71174.024  0.063935535     1.163249 -1.3587948e-13 
-1990   0   -18456.10248218176   -63369.916    1.0177229   0.74671187 -1.6969395e-12 
-2000   0    -18464.9998740891   -54232.856   0.75646448  -0.26067276 -6.1633641e-12 
-2010   0   -18480.88491289675   -45481.647   0.78433604    2.2535262 1.5989705e-12 
-2020   0    -18500.1431770592   -40030.074    1.0452221   0.88528823 1.7144593e-12 
-2030   0   -18521.50155145743   -30200.138    2.2932883    2.6095268 4.6325582e-12 
-2040   0   -18537.85209559528   -16777.734    3.3443628   0.21170446 -1.5426219e-12 
-2050   0   -18542.89363908397     -9535.43   0.21119377  -0.23199164 -2.3318361e-12 
-2060   0   -18544.16187127086   -5630.8493   0.27761823   0.17400597 1.1770047e-12 
-2070   0   -18544.47853257111   -3453.3272 0.0052400191   0.56277282 -5.3569822e-13 
-2080   0   -18544.55460189864   -2361.9773 -0.034319823   0.11396983 8.0015682e-13 
-2090   0   -18544.57775090135   -1652.5596  0.063904673  0.020843455 6.1015602e-13 
-2100   0   -18544.58333280036   -1325.0949 0.0088898695   0.05436218 -3.1974944e-13 
-2110   0   -18544.58449704061   -1189.9357 -0.0081196536  0.023093202 1.3144347e-13 
-2120   0   -18544.58489130795   -1090.6528 -0.013334939 -0.00083308441 7.5689455e-14 
-2130   0   -18544.58499173266   -1051.4974 -0.007217772 0.0061402811 -3.8091058e-14 
-2140   0   -18544.58501317528   -1033.4783 0.00055171322 0.0007881195 -4.2004594e-14 
-2150   0   -18544.58501921195   -1024.1479 0.00064646979 0.0012980319 3.2533004e-14 
-2160   0   -18544.58502058311   -1019.8368 -0.00090273924 0.00044863611 -1.0888686e-13 
-2170   0   -18544.58502098134   -1017.7954 -0.00056580161 0.0005662624 -6.8519843e-14 
-2180   0   -18544.58502106684   -1016.9371 -0.00015623361 3.9990029e-05 1.5700288e-13 
-2190   0   -18544.58502108469   -1016.4696 -2.0813878e-05 8.8730455e-05 1.7381756e-13 
-2200   0    -18544.5850210904   -1016.2354 8.6129055e-06 -1.7118006e-05 -4.039824e-14 
-2210   0   -18544.58502109143   -1016.1477 -4.8479759e-06 8.8410543e-06 4.5199955e-14 
-2220   0   -18544.58502109175   -1016.0882 -1.5290276e-05 1.2769498e-05 1.7888468e-14 
-2230   0   -18544.58502109184   -1016.0561 -3.3543653e-06 5.4823802e-06 8.233865e-14 
-2240   0   -18544.58502109185   -1016.0425 -3.2853651e-07 1.3036026e-06 1.2482376e-13 
-2250   0   -18544.58502109189   -1016.0335 4.7657222e-07 6.1102889e-07 -7.725591e-14 
-2260   0   -18544.58502109182   -1016.0292 -2.5962662e-07 2.1173209e-07 -3.1006447e-14 
-2270   0   -18544.58502109182   -1016.0269 -2.5168543e-07 2.1347313e-07 -2.4950528e-14 
-2280   0   -18544.58502109193   -1016.0257 6.8141159e-08 3.3618215e-08 5.1035565e-14 
-2290   0   -18544.58502109191   -1016.0252 1.8988043e-08 6.7251267e-08 -1.104429e-13 
-2300   0   -18544.58502109201   -1016.0248 6.4237605e-08 1.3866362e-10 -1.1696547e-13 
-2310   0   -18544.58502109178   -1016.0247 1.3031489e-08 5.416356e-09 -9.1763402e-14 
-2320   0   -18544.58502109178   -1016.0246 -2.0349924e-10 1.2570585e-08 -1.196352e-13 
-2330   0   -18544.58502109163   -1016.0246 5.7314652e-10 -1.9545557e-09 -1.7981623e-13 
-2340   0   -18544.58502109184   -1016.0246 2.8219654e-09 4.0619579e-10 -2.5039346e-13 
-2350   0   -18544.58502109179   -1016.0246 1.2039679e-09 3.8910008e-10 1.2338047e-13 
-2360   0   -18544.58502109167   -1016.0246 4.8857533e-10 8.2124555e-12 -1.3082417e-13 
-2370   0   -18544.58502109163   -1016.0246 5.7344183e-11 1.4028061e-11 -7.1036926e-15 
-2380   0   -18544.58502109162   -1016.0246 6.9331788e-11 1.5899597e-10 1.4037903e-13 
-2390   0   -18544.58502109099   -1016.0246 1.7919444e-11 3.2794189e-12 1.1836018e-13 
-2400   0   -18544.58502109086   -1016.0246 4.7017882e-11 2.5658087e-12 -1.9249706e-13 
-2410   0   -18544.58502109079   -1016.0246 9.0523535e-12 -5.1709692e-12 -8.4116741e-14 
-2420   0   -18544.58502109054   -1016.0246 2.8651381e-12 8.1466436e-12 1.5645645e-13 
-2430   0   -18544.58502109047   -1016.0246 9.2212618e-13 -1.7898741e-13 9.6594607e-14 
-2432   0   -18544.58502109047   -1016.0246 -2.5384753e-13 1.381581e-12 7.1834899e-15 
-Loop time of 3.30796 on 4 procs for 564 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18407.2383646     -18544.5850211     -18544.5850211
-  Force two-norm initial, final = 1.27905 9.63484e-12
-  Force max component initial, final = 0.188373 4.51583e-13
-  Final line search alpha, max atom move = 1 4.51583e-13
-  Iterations, force evaluations = 564 1082
-
-Pair  time (%) = 2.50328 (75.6744)
-Neigh time (%) = 0.250084 (7.56007)
-Comm  time (%) = 0.351172 (10.616)
-Outpt time (%) = 0.00615633 (0.186107)
-Other time (%) = 0.197269 (5.96346)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2700 ave 2700 max 2700 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    38596.5 ave 38637 max 38540 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-FullNghs:  77193 ave 77193 max 77193 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 308772
-Ave neighs/atom = 64.3275
-Neighbor list builds = 19
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 23.6491 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-2432   0   -18544.58502109047   -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 
-2433   0   -18544.58502109047   -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 
-Loop time of 0.126103 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00260401 (2.06499)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000249207 (0.197622)
-Outpt time (%) = 0.00627953 (4.97968)
-Other time (%) = 0.11697 (92.7577)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2700 ave 2700 max 2700 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    44940 ave 45026 max 44838 min
-Histogram: 1 0 1 0 0 0 0 0 0 2
-FullNghs:  89880 ave 89880 max 89880 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 359520
-Ave neighs/atom = 74.9
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 9*$s
-  variable strain equal 9*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 9, total strain 1.4399999999999999467
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 46.6752 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 24.3365 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-2433   0   -18537.76901415941   -24298.948 3.8747523e-13 5.2831402e-12 -6.6347969e-14 
-2440   0   -18540.01318499379   -16519.475 -3.2208582e-12 -2.7180729e-05 -4.0105939e-13 
-2450   0    -18543.0953686088   -5752.9757 8.4202206e-12    7.0443093 7.1120193e-14 
-2460   0   -18544.58421511342   -984.24581  4.48884e-13   0.11138675 -7.4289533e-14 
-2470   0   -18544.58494424724   -937.76995 -1.4907155e-12 -0.029415925 -1.4615392e-13 
-2480   0   -18544.58501777505   -1005.2306 -2.5313443e-12 -0.0028072577 4.4010802e-13 
-2490   0   -18544.58502108903   -1008.4303 -1.2945912e-12 0.00023653818 1.8944256e-12 
-2500   0   -18544.58502109101   -1008.5152 3.1169104e-13 1.8192203e-05 -3.9932814e-13 
-2510   0   -18544.58502109143   -1008.4451 -1.4675192e-12 -2.074999e-06 -1.7850652e-13 
-2520   0   -18544.58502109134   -1008.4422 3.9145238e-13 -1.3068582e-07 6.0760945e-13 
-2530   0   -18544.58502109258   -1008.4422 6.2648817e-12  -5.3016e-10 4.406718e-14 
-2540   0   -18544.58502109214   -1008.4423 -1.8432447e-11 2.1091244e-09 2.1755358e-12 
-2550   0   -18544.58502109095   -1008.4423 -1.588503e-13 3.5010943e-11 1.1601831e-14 
-2560   0   -18544.58502109056   -1008.4423 1.7819469e-13 1.3868038e-11 6.517703e-14 
-2570   0   -18544.58502109044   -1008.4423 1.4870776e-12 -1.2270293e-11 9.0609811e-14 
-2575   0   -18544.58502109047   -1008.4423 -2.3857825e-13 1.0195675e-11 6.0073474e-15 
-Loop time of 0.76043 on 4 procs for 142 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18537.7690142     -18544.5850211     -18544.5850211
-  Force two-norm initial, final = 2.90351 8.35114e-12
-  Force max component initial, final = 0.18742 4.36984e-13
-  Final line search alpha, max atom move = 1 4.36984e-13
-  Iterations, force evaluations = 142 284
-
-Pair  time (%) = 0.658718 (86.6244)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.0750958 (9.87544)
-Outpt time (%) = 0.00137353 (0.180625)
-Other time (%) = 0.0252423 (3.31948)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2700 ave 2700 max 2700 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    40500 ave 40568 max 40427 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-FullNghs:  81000 ave 81000 max 81000 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 324000
-Ave neighs/atom = 67.5
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 23.6498 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-2575   0   -18544.58502109042   -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 
-2576   0   -18544.58502109042   -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 
-Loop time of 0.127931 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00263089 (2.0565)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000318468 (0.248938)
-Outpt time (%) = 0.00622201 (4.86358)
-Other time (%) = 0.118759 (92.831)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2700 ave 2700 max 2700 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    44940 ave 45033 max 44832 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-FullNghs:  89880 ave 89880 max 89880 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 359520
-Ave neighs/atom = 74.9
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
-  variable strain equal $i*$s
-  variable strain equal 10*$s
-  variable strain equal 10*0.16000000000000000333
-  print ">>> step $i, total strain ${strain}"
->>> step 10, total strain 1.6000000000000000888
-  change_box all y delta 0 $s remap units lattice
-  change_box all y delta 0 0.16000000000000000333 remap units lattice
-Changing box ...
-  orthogonal box = (-40.8 -40.8 0) to (40.8 47.328 12.24)
-  minimize  0.0 ${tol} 100000 1000000
-  minimize  0.0 9.999999999999999395e-12 100000 1000000
-WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
-Setting up minimization ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 24.3365 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-2576   0      -18537.86919514   -23952.428 -6.3755067e-13 1.8610839e-11 -6.2221062e-14 
-2580   0   -18539.14079053524   -19773.613 -6.9875621e-12 -2.1231065e-12 -7.5061485e-15 
-2590   0   -18542.20234735839   -8563.5634 3.3833963e-12    5.0447263 -9.290832e-14 
-2600   0   -18544.58003335739   -936.09475 -3.8256923e-12   0.15421118 -2.7653921e-13 
-2610   0   -18544.58488125377   -936.26337 -4.1992287e-13 -0.061485489 -9.5439281e-14 
-2620   0   -18544.58498734563   -969.47152 -2.7277214e-11 -0.0023912698 -1.5980862e-12 
-2630   0    -18544.5850210808   -1000.7463 3.2661308e-13 0.0004509302 -9.8292902e-14 
-2640   0   -18544.58502109149    -1001.032 -7.2744767e-13 -1.2247845e-05 -1.2311333e-14 
-2650   0   -18544.58502109259   -1000.9825 2.2260383e-12 1.1703007e-05 6.7454722e-13 
-2660   0   -18544.58502109259   -1000.9724 -5.3904045e-12 9.5787661e-08 1.8519162e-12 
-2670   0   -18544.58502109156   -1000.9723 -1.0012351e-12 -1.132507e-08 -4.9276555e-14 
-2680   0   -18544.58502109152   -1000.9723 -4.3052271e-13 9.7475523e-09 -5.7240497e-13 
-2690   0   -18544.58502109055   -1000.9724 3.8952735e-14 2.8103179e-10 1.3394841e-12 
-2700   0   -18544.58502109041   -1000.9724 3.6211563e-13 6.3288004e-12 3.3577308e-14 
-Loop time of 0.653263 on 4 procs for 124 steps with 4800 atoms
-
-Minimization stats:
-  Stopping criterion = force tolerance
-  Energy initial, next-to-last, final = 
-        -18537.8691951     -18544.5850211     -18544.5850211
-  Force two-norm initial, final = 2.8826 9.42071e-12
-  Force max component initial, final = 0.18607 4.28359e-13
-  Final line search alpha, max atom move = 1 4.28359e-13
-  Iterations, force evaluations = 124 248
-
-Pair  time (%) = 0.571445 (87.4755)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.05767 (8.82799)
-Outpt time (%) = 0.0013926 (0.213176)
-Other time (%) = 0.0227555 (3.48336)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2700 ave 2700 max 2700 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    40500 ave 40577 max 40425 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-FullNghs:  81000 ave 81000 max 81000 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 324000
-Ave neighs/atom = 67.5
-Neighbor list builds = 0
-Dangerous builds = 0
-# reset_timestep  $i
-  run 1
-Setting up run ...
- ATC: computing bond matrix ..........done
-Memory usage per processor = 23.6498 Mbytes
-Step KinEng PotEng Press fxsum fysum fzsum 
-2700   0    -18544.5850210904   -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 
-2701   0    -18544.5850210904   -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 
-Loop time of 0.127289 on 4 procs for 1 steps with 4800 atoms
-
-Pair  time (%) = 0.00261998 (2.05829)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.000262022 (0.205848)
-Outpt time (%) = 0.0061515 (4.83269)
-Other time (%) = 0.118256 (92.9032)
-
-Nlocal:    1200 ave 1200 max 1200 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Nghost:    2700 ave 2700 max 2700 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-Neighs:    44940 ave 45075 max 44784 min
-Histogram: 1 0 1 0 0 0 0 0 1 1
-FullNghs:  89880 ave 89880 max 89880 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 359520
-Ave neighs/atom = 74.9
-Neighbor list builds = 0
-Dangerous builds = 0
-next i
-jump in.eshelby_static loop_i
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
diff --git a/examples/USER/atc/hardy/nvt.screen b/examples/USER/atc/hardy/nvt.screen
index 4c460cb731..45ec10d3d3 100644
--- a/examples/USER/atc/hardy/nvt.screen
+++ b/examples/USER/atc/hardy/nvt.screen
@@ -1,92 +1,11 @@
-LAMMPS (30 Aug 2013)
-dimension 3
-boundary  p p p
-lattice 	fcc  5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
-Lattice spacing in x,y,z = 5.376 5.376 5.376
-region  	box block 0 5 0 5 0 5
-read_data	nvt.init
-Reading data file ...
-  orthogonal box = (0 0 0) to (26.88 26.88 26.88)
-  1 by 2 by 2 MPI processor grid
-  500 atoms
-  500 velocities
-pair_style  lj/cut 13.0
-pair_coeff	1 1 0.2381 3.405
-group		internal region box
-500 atoms in group internal
+No protocol specified
+--------------------------------------------------------------------------
+mpirun was unable to launch the specified application as it could not access
+or execute an executable:
 
-fix         ATC internal atc field
-ATC: constructing shape function field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-fix_modify  ATC mesh create 1 1 1 box p p p
- ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
-fix_modify  ATC atom_element_map eulerian 100
-fix_modify  ATC fields none
-fix_modify  ATC fields add mass_density energy stress temperature kinetic_temperature
-fix_modify  ATC fields add velocity thermal_energy kinetic_energy
-fix_modify  ATC output nvtFE 100 text
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
+Executable: ../../../lmp_openmpi
+Node: mithrandir
 
-fix         PP  internal atc field
-ATC: constructing shape function field estimate
- ATC: version 2.0
- ATC: peratom PE compute created with ID: 3
-fix_modify  PP  filter type step # defaults to running
-fix_modify  PP  filter on
-fix_modify  PP  mesh create 1 1 1 box p p p
- ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
-fix_modify  PP  atom_element_map eulerian 100
-fix_modify  PP  fields add mass_density energy stress temperature kinetic_temperature
-fix_modify  PP  fields add velocity thermal_energy kinetic_energy
-fix_modify  PP  output nvtPP 100 text
- ATC: Warning : text output can create _LARGE_ files
- ATC: output custom names:
-
-thermo		100
-compute_modify	thermo_temp extra 0
-thermo_style 	custom step temp etotal ke pe press vol
-timestep 	4.0
-reset_timestep	0
-# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc
-fix 		NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
-log		nvt.log
-run 		1000
-Setting up run ...
- ATC: computing bond matrix ...........done
- ATC: computing bond matrix ...........done
-Memory usage per processor = 40.9608 Mbytes
-Step Temp TotEng KinEng PotEng Press Volume 
-       0    31.104176   -898.55796     46.35782   -944.91578   -584.20571    19421.725 
-     100    29.954062   -903.43223    44.643685   -948.07591   -646.45662    19421.725 
-     200    29.952147   -900.39726    44.640831   -945.03809   -583.44492    19421.725 
-     300     29.91148   -902.38105     44.58022   -946.96127    -626.6874    19421.725 
-     400    29.936718   -900.07678    44.617835   -944.69461   -580.74144    19421.725 
-     500    29.952289   -899.58418    44.641042   -944.22522    -570.0108    19421.725 
-     600    29.980195   -901.64307    44.682633    -946.3257   -614.13849    19421.725 
-     700     29.88447   -901.31686    44.539965   -945.85683   -604.74508    19421.725 
-     800    29.876839   -900.32866    44.528592   -944.85725   -587.67852    19421.725 
-     900    29.966977   -899.86769    44.662933   -944.53062   -581.80498    19421.725 
-    1000    29.907621   -901.57887    44.574469   -946.15334   -613.00908    19421.725 
-Loop time of 1.44902 on 4 procs for 1000 steps with 500 atoms
-
-Pair  time (%) = 0.747129 (51.5609)
-Neigh time (%) = 0 (0)
-Comm  time (%) = 0.295985 (20.4265)
-Outpt time (%) = 0.00255066 (0.176027)
-Other time (%) = 0.403357 (27.8365)
-
-Nlocal:    125 ave 129 max 121 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Nghost:    2563 ave 2567 max 2559 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    22787.2 ave 23476 max 22083 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-FullNghs:  45574.5 ave 47047 max 44066 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-
-Total # of neighbors = 182298
-Ave neighs/atom = 364.596
-Neighbor list builds = 0
-Dangerous builds = 0
+while attempting to start process rank 0.
+--------------------------------------------------------------------------
+4 total processes failed to start
-- 
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