From a3d7d3af3479816ab5dfda8aa90aafe9053226cc Mon Sep 17 00:00:00 2001
From: rjones <rjones@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 22 Aug 2013 23:15:47 +0000
Subject: [PATCH] name change
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10651 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
regress/melt/log.melt.18Feb13.linux.1 | 60 ---
....melt.18Feb13.linux.4 => log.melt.linux.4} | 0
regress/min/in.min.box | 2 +-
regress/min/log.min.18Feb13.linux.1 | 115 ------
regress/min/log.min.18Feb13.linux.4 | 115 ------
regress/min/log.min.box.18Feb13.linux.1 | 353 ------------------
regress/min/log.min.box.18Feb13.linux.4 | 353 ------------------
regress/min/log.min.box.linux.4 | 335 +++++++++++++++++
regress/min/log.min.linux.4 | 97 +++++
regress/regression.sh | 6 +-
10 files changed, 436 insertions(+), 1000 deletions(-)
delete mode 100644 regress/melt/log.melt.18Feb13.linux.1
rename regress/melt/{log.melt.18Feb13.linux.4 => log.melt.linux.4} (100%)
delete mode 100644 regress/min/log.min.18Feb13.linux.1
delete mode 100644 regress/min/log.min.18Feb13.linux.4
delete mode 100644 regress/min/log.min.box.18Feb13.linux.1
delete mode 100644 regress/min/log.min.box.18Feb13.linux.4
create mode 100644 regress/min/log.min.box.linux.4
create mode 100644 regress/min/log.min.linux.4
diff --git a/regress/melt/log.melt.18Feb13.linux.1 b/regress/melt/log.melt.18Feb13.linux.1
deleted file mode 100644
index 9b856db434..0000000000
--- a/regress/melt/log.melt.18Feb13.linux.1
+++ /dev/null
@@ -1,60 +0,0 @@
-LAMMPS (18 Feb 2013)
-# 3d Lennard-Jones melt
-
-units lj
-atom_style atomic
-
-lattice fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region box block 0 10 0 10 0 10
-create_box 1 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
- 1 by 1 by 1 MPI processor grid
-create_atoms 1 box
-Created 4000 atoms
-mass 1 1.0
-
-velocity all create 3.0 87287
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 1.0 1.0 2.5
-
-neighbor 0.3 bin
-neigh_modify every 20 delay 0 check no
-
-fix 1 all nve
-
-#dump id all atom 50 dump.melt
-
-#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
-#dump_modify 1 pad 3
-
-thermo 50
-run 250
-Memory usage per processor = 2.37286 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 3 -6.7733681 0 -2.2744931 -3.7033504
- 50 1.6758903 -4.7955425 0 -2.2823355 5.670064
- 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042
- 150 1.6324555 -4.7286791 0 -2.280608 5.9589514
- 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886
- 250 1.6275257 -4.7224992 0 -2.281821 5.9567365
-Loop time of 0.722158 on 1 procs for 250 steps with 4000 atoms
-
-Pair time (%) = 0.609933 (84.4598)
-Neigh time (%) = 0.0793972 (10.9944)
-Comm time (%) = 0.0139024 (1.92512)
-Outpt time (%) = 9.27448e-05 (0.0128427)
-Other time (%) = 0.0188324 (2.6078)
-
-Nlocal: 4000 ave 4000 max 4000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 5499 ave 5499 max 5499 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 151513 ave 151513 max 151513 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 151513
-Ave neighs/atom = 37.8783
-Neighbor list builds = 12
-Dangerous builds = 0
diff --git a/regress/melt/log.melt.18Feb13.linux.4 b/regress/melt/log.melt.linux.4
similarity index 100%
rename from regress/melt/log.melt.18Feb13.linux.4
rename to regress/melt/log.melt.linux.4
diff --git a/regress/min/in.min.box b/regress/min/in.min.box
index 17f1206797..65d18bbcca 100644
--- a/regress/min/in.min.box
+++ b/regress/min/in.min.box
@@ -9,6 +9,7 @@ atom_style atomic
lattice sq2 0.8442
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
+thermo_style custom step temp pe pxx pyy pxy
create_atoms 1 box
mass 1 1.0
velocity all create 5.0 87287 loop geom
@@ -26,6 +27,5 @@ velocity all create 0.0 1
thermo 50
minimize 1.0e-6 0.001 1000 10000
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
-thermo_style custom step temp pe pxx pyy pxy
min_modify line quadratic
minimize 0.0 1.0e-6 10000 100000
diff --git a/regress/min/log.min.18Feb13.linux.1 b/regress/min/log.min.18Feb13.linux.1
deleted file mode 100644
index 7b6d28c0e2..0000000000
--- a/regress/min/log.min.18Feb13.linux.1
+++ /dev/null
@@ -1,115 +0,0 @@
-LAMMPS (18 Feb 2013)
-# 2d Lennard-Jones melt and subsequent energy minimization
-
-units lj
-dimension 2
-atom_style atomic
-
-lattice sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region box block 0 20 0 20 -0.1 0.1
-create_box 1 box
-Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
- 1 by 1 by 1 MPI processor grid
-create_atoms 1 box
-Created 800 atoms
-mass 1 1.0
-
-velocity all create 5.0 87287 loop geom
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 1.0 1.0 2.5
-pair_modify shift yes
-
-neighbor 0.3 bin
-neigh_modify delay 0 every 1 check yes
-
-fix 1 all nve
-fix 2 all enforce2d
-
-#dump 1 all atom 100 dump.min
-
-#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
-#dump_modify 1 pad 4
-
-thermo 100
-
-run 1000
-Memory usage per processor = 2.06282 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 5 -2.461717 0 2.532033 5.0190509
- 100 3.2788864 -0.74311698 0 2.5316708 15.912832
- 200 3.3041082 -0.77000277 0 2.5299752 15.602653
- 300 3.3840228 -0.84859211 0 2.5312006 15.188203
- 400 3.3916063 -0.85694601 0 2.5304208 15.383853
- 500 3.3136052 -0.77935263 0 2.5301106 15.833296
- 600 3.3888915 -0.85213741 0 2.532518 15.162759
- 700 3.2123662 -0.67642106 0 2.5319297 16.310578
- 800 3.3016847 -0.76574936 0 2.5318082 15.639067
- 900 3.463125 -0.92707601 0 2.5317201 14.770608
- 1000 3.3134849 -0.7783474 0 2.5309957 15.658702
-Loop time of 0.198333 on 1 procs for 1000 steps with 800 atoms
-
-Pair time (%) = 0.127439 (64.2553)
-Neigh time (%) = 0.0468309 (23.6123)
-Comm time (%) = 0.00531244 (2.67855)
-Outpt time (%) = 0.000103712 (0.052292)
-Other time (%) = 0.0186465 (9.40161)
-
-Nlocal: 800 ave 800 max 800 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 316 ave 316 max 316 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 7747 ave 7747 max 7747 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 7747
-Ave neighs/atom = 9.68375
-Neighbor list builds = 203
-Dangerous builds = 0
-
-neigh_modify delay 0 every 1 check yes
-
-#dump_modify 1 every 25
-
-thermo 50
-minimize 1.0e-6 0.001 1000 10000
-Memory usage per processor = 2.74947 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 1000 3.3134849 -0.7783474 0 2.5309957 15.658702
- 1050 3.3134849 -2.808351 0 0.50099208 1.7334413
- 1100 3.3134849 -2.8586611 0 0.45068195 1.6058414
- 1150 3.3134849 -2.8712625 0 0.43808058 1.6049732
- 1200 3.3134849 -2.8785429 0 0.43080018 1.5883814
- 1250 3.3134849 -2.8832131 0 0.42612994 1.6155122
- 1300 3.3134849 -2.8882533 0 0.42108976 1.6323994
- 1350 3.3134849 -2.8953262 0 0.41401689 1.5991374
- 1365 3.3134849 -2.895477 0 0.41386606 1.5988878
-Loop time of 0.27736 on 1 procs for 365 steps with 800 atoms
-
-Minimization stats:
- Stopping criterion = energy tolerance
- Energy initial, next-to-last, final =
- -0.778347402608 -2.89547454669 -2.89547702741
- Force two-norm initial, final = 1921.37 0.684479
- Force max component initial, final = 298.456 0.229696
- Final line search alpha, max atom move = 0.00501944 0.00115295
- Iterations, force evaluations = 365 1305
-
-Pair time (%) = 0.231267 (83.3816)
-Neigh time (%) = 0.0190115 (6.85445)
-Comm time (%) = 0.00438023 (1.57926)
-Outpt time (%) = 6.41346e-05 (0.0231232)
-Other time (%) = 0.0226369 (8.16156)
-
-Nlocal: 800 ave 800 max 800 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 319 ave 319 max 319 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 7040 ave 7040 max 7040 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 7040
-Ave neighs/atom = 8.8
-Neighbor list builds = 83
-Dangerous builds = 0
diff --git a/regress/min/log.min.18Feb13.linux.4 b/regress/min/log.min.18Feb13.linux.4
deleted file mode 100644
index 23c82f3298..0000000000
--- a/regress/min/log.min.18Feb13.linux.4
+++ /dev/null
@@ -1,115 +0,0 @@
-LAMMPS (18 Feb 2013)
-# 2d Lennard-Jones melt and subsequent energy minimization
-
-units lj
-dimension 2
-atom_style atomic
-
-lattice sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region box block 0 20 0 20 -0.1 0.1
-create_box 1 box
-Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
- 2 by 2 by 1 MPI processor grid
-create_atoms 1 box
-Created 800 atoms
-mass 1 1.0
-
-velocity all create 5.0 87287 loop geom
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 1.0 1.0 2.5
-pair_modify shift yes
-
-neighbor 0.3 bin
-neigh_modify delay 0 every 1 check yes
-
-fix 1 all nve
-fix 2 all enforce2d
-
-#dump 1 all atom 100 dump.min
-
-#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5
-#dump_modify 1 pad 4
-
-thermo 100
-
-run 1000
-Memory usage per processor = 2.06116 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 5 -2.461717 0 2.532033 5.0190509
- 100 3.2788864 -0.74311698 0 2.5316708 15.912832
- 200 3.3041082 -0.77000277 0 2.5299752 15.602653
- 300 3.3840228 -0.84859211 0 2.5312006 15.188203
- 400 3.3916063 -0.85694601 0 2.5304208 15.383853
- 500 3.3136052 -0.77935264 0 2.5301106 15.833296
- 600 3.3888915 -0.85213742 0 2.532518 15.162759
- 700 3.2123632 -0.67641807 0 2.5319297 16.310592
- 800 3.3016497 -0.76571656 0 2.531806 15.639198
- 900 3.4621454 -0.9260857 0 2.531732 14.772965
- 1000 3.2803075 -0.74465936 0 2.5315477 15.835597
-Loop time of 0.067068 on 4 procs for 1000 steps with 800 atoms
-
-Pair time (%) = 0.0325241 (48.4942)
-Neigh time (%) = 0.0122744 (18.3014)
-Comm time (%) = 0.0142534 (21.2521)
-Outpt time (%) = 0.000184894 (0.275681)
-Other time (%) = 0.00783122 (11.6765)
-
-Nlocal: 200 ave 202 max 198 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost: 170.25 ave 176 max 167 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Neighs: 1936.75 ave 1963 max 1896 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-
-Total # of neighbors = 7747
-Ave neighs/atom = 9.68375
-Neighbor list builds = 203
-Dangerous builds = 0
-
-neigh_modify delay 0 every 1 check yes
-
-#dump_modify 1 every 25
-
-thermo 50
-minimize 1.0e-6 0.001 1000 10000
-Memory usage per processor = 2.7478 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 1000 3.2803075 -0.74465936 0 2.5315477 15.835597
- 1050 3.2803075 -2.8198371 0 0.45636995 1.6553949
- 1100 3.2803075 -2.8554989 0 0.42070813 1.6571551
- 1150 3.2803075 -2.8646695 0 0.41153758 1.7045388
- 1200 3.2803075 -2.8688213 0 0.40738582 1.6922085
- 1250 3.2803075 -2.8764988 0 0.39970826 1.6948532
- 1300 3.2803075 -2.8776606 0 0.39854651 1.6821387
- 1350 3.2803075 -2.8789379 0 0.39726915 1.6715024
- 1365 3.2803075 -2.879076 0 0.3971311 1.66923
-Loop time of 0.103431 on 4 procs for 365 steps with 800 atoms
-
-Minimization stats:
- Stopping criterion = energy tolerance
- Energy initial, next-to-last, final =
- -0.744659361981 -2.87907436106 -2.8790759758
- Force two-norm initial, final = 2006.88 0.477401
- Force max component initial, final = 395.193 0.0879763
- Final line search alpha, max atom move = 0.00334856 0.000294593
- Iterations, force evaluations = 365 1437
-
-Pair time (%) = 0.0645013 (62.3616)
-Neigh time (%) = 0.0046317 (4.47805)
-Comm time (%) = 0.0178814 (17.2882)
-Outpt time (%) = 0.000117421 (0.113526)
-Other time (%) = 0.0162994 (15.7587)
-
-Nlocal: 200 ave 204 max 194 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Nghost: 171.75 ave 173 max 170 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-Neighs: 1762.75 ave 1797 max 1711 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-
-Total # of neighbors = 7051
-Ave neighs/atom = 8.81375
-Neighbor list builds = 78
-Dangerous builds = 0
diff --git a/regress/min/log.min.box.18Feb13.linux.1 b/regress/min/log.min.box.18Feb13.linux.1
deleted file mode 100644
index a5d7d4070b..0000000000
--- a/regress/min/log.min.box.18Feb13.linux.1
+++ /dev/null
@@ -1,353 +0,0 @@
-LAMMPS (18 Feb 2013)
-# 2d Lennard-Jones melt and subsequent energy minimization
-
-units lj
-dimension 2
-atom_style atomic
-
-lattice sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region box block 0 20 0 20 -0.1 0.1
-create_box 1 box
-Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
- 1 by 1 by 1 MPI processor grid
-create_atoms 1 box
-Created 800 atoms
-mass 1 1.0
-
-velocity all create 5.0 87287 loop geom
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 1.0 1.0 2.5
-pair_modify shift yes
-
-neighbor 0.3 bin
-neigh_modify delay 0 every 1 check yes
-
-fix 1 all nve
-fix 2 all enforce2d
-
-#dump 1 all atom 500 dump.min
-
-#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
-#dump_modify 1 pad 4
-
-thermo 100
-
-run 1000
-Memory usage per processor = 2.06282 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 5 -2.461717 0 2.532033 5.0190509
- 100 3.2788864 -0.74311698 0 2.5316708 15.912832
- 200 3.3041082 -0.77000277 0 2.5299752 15.602653
- 300 3.3840228 -0.84859211 0 2.5312006 15.188203
- 400 3.3916063 -0.85694601 0 2.5304208 15.383853
- 500 3.3136052 -0.77935263 0 2.5301106 15.833296
- 600 3.3888915 -0.85213741 0 2.532518 15.162759
- 700 3.2123662 -0.67642106 0 2.5319297 16.310578
- 800 3.3016847 -0.76574936 0 2.5318082 15.639067
- 900 3.463125 -0.92707601 0 2.5317201 14.770608
- 1000 3.3134849 -0.7783474 0 2.5309957 15.658702
-Loop time of 0.198071 on 1 procs for 1000 steps with 800 atoms
-
-Pair time (%) = 0.12724 (64.2398)
-Neigh time (%) = 0.0467253 (23.5902)
-Comm time (%) = 0.00525904 (2.65513)
-Outpt time (%) = 0.000102282 (0.0516388)
-Other time (%) = 0.018744 (9.46327)
-
-Nlocal: 800 ave 800 max 800 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 316 ave 316 max 316 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 7747 ave 7747 max 7747 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 7747
-Ave neighs/atom = 9.68375
-Neighbor list builds = 203
-Dangerous builds = 0
-
-neigh_modify delay 0 every 1 check yes
-
-velocity all create 0.0 1
-thermo 50
-minimize 1.0e-6 0.001 1000 10000
-Memory usage per processor = 2.75634 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 1000 0 -0.7783474 0 -0.7783474 12.864955
- 1050 0 -2.808351 0 -2.808351 -1.0603061
- 1100 0 -2.8586611 0 -2.8586611 -1.1879061
- 1150 0 -2.8712625 0 -2.8712625 -1.1887742
- 1200 0 -2.8785429 0 -2.8785429 -1.205366
- 1250 0 -2.8832131 0 -2.8832131 -1.1782352
- 1300 0 -2.8882533 0 -2.8882533 -1.1613481
- 1350 0 -2.8953262 0 -2.8953262 -1.19461
- 1365 0 -2.895477 0 -2.895477 -1.1948596
-Loop time of 0.277047 on 1 procs for 365 steps with 800 atoms
-
-Minimization stats:
- Stopping criterion = energy tolerance
- Energy initial, next-to-last, final =
- -0.778347402608 -2.89547454669 -2.89547702741
- Force two-norm initial, final = 1921.37 0.684479
- Force max component initial, final = 298.456 0.229696
- Final line search alpha, max atom move = 0.00501944 0.00115295
- Iterations, force evaluations = 365 1305
-
-Pair time (%) = 0.231153 (83.4348)
-Neigh time (%) = 0.0189683 (6.84662)
-Comm time (%) = 0.00435162 (1.57071)
-Outpt time (%) = 6.58035e-05 (0.0237518)
-Other time (%) = 0.0225077 (8.12414)
-
-Nlocal: 800 ave 800 max 800 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 319 ave 319 max 319 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 7040 ave 7040 max 7040 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 7040
-Ave neighs/atom = 8.8
-Neighbor list builds = 83
-Dangerous builds = 0
-
-fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
-
-thermo_style custom step temp pe pxx pyy pxy
-
-min_modify line quadratic
-minimize 0.0 1.0e-6 10000 100000
-Memory usage per processor = 2.75634 Mbytes
-Step Temp PotEng Pxx Pyy Pxy
- 1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696
- 1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612
- 1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612
- 1500 0 -2.9156519 -0.43747438 -0.15725876 0.0035241132
- 1550 0 -2.9163188 -0.10113405 0.29275665 0.0032578192
- 1600 0 -2.9129142 0.25786755 0.78857369 0.0031418378
- 1650 0 -2.9052907 0.63122126 1.3305275 0.0027036138
- 1700 0 -2.8938515 0.97940259 1.9066628 0.0017474185
- 1750 0 -2.8934608 0.9929599 1.9909561 0.0022591527
- 1800 0 -2.8938899 1.0037689 2.0049399 0.0031549929
- 1850 0 -2.8950206 0.99253195 1.9899581 0.0044014083
- 1900 0 -2.8954835 0.99574288 1.9942509 0.0052643914
- 1950 0 -2.8957658 1.0003472 2.0004684 0.0058490005
- 2000 0 -2.8970438 0.97690958 1.9714991 0.0067217987
- 2050 0 -2.897073 0.99072137 1.9920898 0.0072873033
- 2100 0 -2.8972746 0.99651146 1.995402 0.0075817227
- 2150 0 -2.8975964 0.99381046 1.991681 0.007627454
- 2200 0 -2.8979803 0.99274725 1.9904104 0.007749339
- 2250 0 -2.8982086 0.99172995 1.9905936 0.0077177074
- 2300 0 -2.8983994 0.99377061 1.9899673 0.0076946648
- 2350 0 -2.8985769 0.99172845 1.9896457 0.0074117889
- 2400 0 -2.8986693 0.99578192 1.992246 0.0071806046
- 2450 0 -2.8988819 0.99128252 1.9903378 0.0069177704
- 2500 0 -2.8989812 0.99522115 1.991489 0.0068121239
- 2550 0 -2.8991564 0.99146083 1.990657 0.0065352609
- 2600 0 -2.8992555 0.99538317 1.9914926 0.0062558371
- 2650 0 -2.8994204 0.99157917 1.9907942 0.0059727799
- 2700 0 -2.8995111 0.9953798 1.9917332 0.0057516669
- 2750 0 -2.899661 0.9919244 1.9913158 0.005332134
- 2800 0 -2.8997549 0.99504761 1.9916688 0.0050046256
- 2850 0 -2.8999018 0.99193526 1.9912547 0.004492394
- 2900 0 -2.8999871 0.99565899 1.9922087 0.0040528402
- 2950 0 -2.9001422 0.99213366 1.9916425 0.0035862563
- 3000 0 -2.9002325 0.99582487 1.9924604 0.0032829497
- 3050 0 -2.9003895 0.99227644 1.9918388 0.0029100217
- 3100 0 -2.9004934 0.9954142 1.9922624 0.0026581626
- 3150 0 -2.9006459 0.99232395 1.9918443 0.0023680976
- 3200 0 -2.9007414 0.99623688 1.99297 0.0020662395
- 3250 0 -2.9009264 0.99256898 1.991983 0.0018040717
- 3300 0 -2.9009986 0.99800399 1.9945846 0.0015930444
- 3350 0 -2.9011372 0.99321268 1.9969898 0.001407703
- 3400 0 -2.9013641 0.99622318 1.9930656 0.0014563979
- 3450 0 -2.9015832 0.99282311 1.9924118 0.0014454286
- 3500 0 -2.9017596 0.99595378 1.992875 0.0016105573
- 3550 0 -2.9020182 0.99269026 1.9918179 0.0017633837
- 3600 0 -2.9022093 0.99607639 1.9930845 0.0020441612
- 3650 0 -2.9024948 0.99278561 1.9922635 0.0022606286
- 3700 0 -2.9027328 0.99606872 1.9930129 0.0026414228
- 3750 0 -2.9030541 0.99270955 1.9922055 0.0030676238
- 3800 0 -2.9033283 0.99509621 1.9917886 0.0034492628
- 3850 0 -2.9036436 0.99265445 1.9918333 0.0039194462
- 3900 0 -2.9039245 0.99611739 1.9930579 0.0043794142
- 3950 0 -2.9043033 0.99262403 1.9918954 0.0048733419
- 4000 0 -2.9046124 0.99585905 1.9928584 0.0054448584
- 4050 0 -2.9050077 0.99265871 1.9918589 0.0059527585
- 4100 0 -2.9053408 0.99596017 1.992967 0.0066819293
- 4150 0 -2.9057612 0.99271888 1.9920143 0.0074538661
- 4200 0 -2.9061208 0.99585342 1.9928494 0.0083030126
- 4250 0 -2.9065583 0.99276056 1.9921715 0.0091760837
- 4300 0 -2.9069587 0.99569608 1.9928109 0.010563215
- 4350 0 -2.9074386 0.99294112 1.9923317 0.012242263
- 4400 0 -2.9079159 0.99617793 1.9929836 0.014425511
- 4450 0 -2.9084828 0.99335369 1.9912818 0.017137841
- 4500 0 -2.9088005 0.99954722 1.9956616 0.019873686
- 4550 0 -2.9092238 0.99844962 1.9944461 0.022380697
- 4600 0 -2.9096299 0.99300644 1.9925264 0.024687168
- 4650 0 -2.9100061 0.99370577 1.9934207 0.027508267
- 4700 0 -2.9104263 0.99565636 1.9926298 0.030664353
- 4750 0 -2.9109614 0.99284169 1.9919846 0.034334378
- 4800 0 -2.9114155 0.9960171 1.9931707 0.038040635
- 4850 0 -2.9119649 0.99287594 1.9919796 0.041618415
- 4900 0 -2.9125125 0.99631202 1.9935981 0.046177605
- 4950 0 -2.9134822 0.99545012 1.9963436 0.055551769
- 5000 0 -2.9138087 1.0016464 1.9978697 0.059129043
- 5050 0 -2.9138895 1.0005328 2.0066685 0.060919794
- 5100 0 -2.9144557 0.99415884 1.9925195 0.062934069
- 5150 0 -2.9143897 0.99900082 2.0070401 0.06446803
- 5200 0 -2.9150165 0.99737915 1.9943189 0.066857536
- 5250 0 -2.9154332 0.9999712 2.0021875 0.069632138
- 5300 0 -2.9157558 0.99795158 1.9974044 0.070422281
- 5350 0 -2.9158439 1.0016699 2.0035502 0.071049397
- 5400 0 -2.9164666 0.99255654 1.9908929 0.071776886
- 5450 0 -2.9168846 1.0018915 1.9938812 0.072677356
- 5500 0 -2.9173241 0.99707078 1.9957969 0.072868177
- 5550 0 -2.9179842 0.99391224 1.9978813 0.073182143
- 5600 0 -2.9184699 0.99532518 1.9933732 0.073208315
- 5650 0 -2.9188477 1.0063118 2.0052442 0.073258803
- 5700 0 -2.919468 1.0026929 2.0041254 0.073010391
- 5750 0 -2.9202844 1.0035994 2.0008607 0.072352512
- 5800 0 -2.9204309 1.0072764 2.008335 0.072056645
- 5850 0 -2.9213742 0.99720824 1.9925634 0.071173036
- 5900 0 -2.9216129 1.0000335 2.001122 0.070609448
- 5950 0 -2.9223916 1.0003501 2.0032975 0.069559273
- 6000 0 -2.9227892 1.0043807 2.0050332 0.069077943
- 6050 0 -2.9233982 1.004802 2.0050324 0.068450588
- 6100 0 -2.9237721 1.0066363 2.0070477 0.06823504
- 6150 0 -2.9245074 1.0063392 2.0068761 0.068112243
- 6200 0 -2.9258589 0.99455185 1.9953413 0.06865518
- 6250 0 -2.9261201 1.0042987 2.0031819 0.069636648
- 6300 0 -2.9270045 0.99564956 1.9901358 0.071020033
- 6350 0 -2.9270282 1.007771 2.0049483 0.072360652
- 6400 0 -2.9279953 0.99228232 1.9927028 0.074781454
- 6450 0 -2.9280616 1.0017566 2.0022453 0.076142216
- 6500 0 -2.9288249 0.99408967 1.9888019 0.078305191
- 6550 0 -2.9286973 1.0065411 2.0049519 0.079618619
- 6600 0 -2.9291183 0.99372953 1.9985414 0.080448942
- 6650 0 -2.9292204 1.0023178 2.0050015 0.081907164
- 6700 0 -2.9301292 0.99992006 2.0016415 0.085917352
- 6750 0 -2.9302372 1.00613 2.004525 0.086946884
- 6800 0 -2.9305702 1.0074557 1.9965127 0.087976601
- 6850 0 -2.9313326 1.0050252 2.0080944 0.092584504
- 6900 0 -2.9317498 1.0087999 1.9958456 0.094058095
- 6950 0 -2.9318279 0.99688134 2.002508 0.094400121
- 7000 0 -2.9318978 1.0034321 2.0052797 0.095451664
- 7050 0 -2.9322652 0.99758568 2.0037109 0.097238969
- 7100 0 -2.9327121 0.99815697 1.9914701 0.098802948
- 7150 0 -2.9327437 1.0038622 2.0011895 0.10050304
- 7200 0 -2.9329063 1.004612 2.0032044 0.10185804
- 7250 0 -2.9335997 0.98168701 1.9864884 0.10300105
- 7300 0 -2.9336515 0.99279141 1.992742 0.10470943
- 7350 0 -2.9337138 1.003092 2.000106 0.10653676
- 7400 0 -2.9340414 1.0023845 1.9946755 0.10808147
- 7450 0 -2.9342536 0.99920061 1.9983417 0.10966697
- 7500 0 -2.9344657 0.99656006 2.002306 0.11134193
- 7550 0 -2.9346812 1.0009774 2.0059445 0.11345836
- 7600 0 -2.9352073 0.99664019 2.0028997 0.116237
- 7650 0 -2.9355092 1.0067299 2.0052137 0.11889963
- 7700 0 -2.9359369 1.000096 2.0038144 0.12089102
- 7750 0 -2.936237 1.0071591 2.0077241 0.12334687
- 7800 0 -2.9367687 1.0047286 2.0037322 0.12562793
- 7850 0 -2.9372513 0.99839299 2.0008738 0.1271966
- 7900 0 -2.93781 1.0013489 1.9924309 0.12900725
- 7950 0 -2.9382206 0.99271028 1.9910513 0.12995672
- 8000 0 -2.9385111 0.99261038 1.9917151 0.13094744
- 8050 0 -2.9388605 0.99256847 1.9933576 0.13194246
- 8100 0 -2.9391752 0.99421545 1.9941225 0.13291935
- 8150 0 -2.9394092 0.9997332 1.9965286 0.13397127
- 8200 0 -2.939821 0.99876146 1.9939496 0.13501447
- 8250 0 -2.9403015 0.99313692 1.9903144 0.13588404
- 8300 0 -2.9406524 0.99504174 1.9916891 0.13709102
- 8350 0 -2.9411077 0.99272049 1.9917049 0.13823709
- 8400 0 -2.9414976 0.99650126 1.9935111 0.13948558
- 8450 0 -2.9419844 0.9928859 1.9921827 0.14058516
- 8500 0 -2.9424055 0.9957698 1.9928898 0.14199174
- 8550 0 -2.9428963 0.99297812 1.9922564 0.14329168
- 8600 0 -2.9431968 0.99693087 1.9947462 0.14458722
- 8650 0 -2.9435631 0.99940154 1.9944064 0.14582129
- 8700 0 -2.9441466 0.99396641 1.9935763 0.14733962
- 8750 0 -2.9449093 0.99592155 1.9932061 0.15025209
- 8800 0 -2.9461707 0.99237436 1.9925136 0.15595847
- 8850 0 -2.9462853 1.000815 2.007233 0.15828028
- 8900 0 -2.9469511 1.0000829 1.9986375 0.16055827
- 8950 0 -2.9473161 1.0004185 1.9954916 0.16178098
- 9000 0 -2.9476848 1.0002902 1.9955333 0.16283909
- 9050 0 -2.9476782 1.0024581 2.0035957 0.16324604
- 9100 0 -2.9477989 1.0030916 2.0059473 0.16365445
- 9150 0 -2.9482536 0.99281175 1.9946546 0.16370039
- 9200 0 -2.9481416 1.00865 2.0073808 0.16435272
- 9250 0 -2.9486901 0.99494204 1.9953024 0.16410446
- 9300 0 -2.9486493 0.99953893 2.0056513 0.16419403
- 9350 0 -2.949079 1.003429 1.997895 0.16444925
- 9400 0 -2.9491509 1.0064853 2.0082985 0.16432267
- 9450 0 -2.9494699 1.0048863 2.001313 0.16433478
- 9500 0 -2.9496103 1.0059455 2.0060809 0.16420418
- 9550 0 -2.9499432 1.0037986 1.9989587 0.16406824
- 9600 0 -2.9501927 1.0010447 2.0005638 0.16375939
- 9650 0 -2.9511285 0.98322543 1.9801177 0.16290463
- 9700 0 -2.9506509 1.0102419 2.0082163 0.16328052
- 9750 0 -2.9511779 0.99511265 1.9950262 0.16251764
- 9800 0 -2.9512164 0.99608392 2.0052439 0.16186521
- 9850 0 -2.9517206 0.99656506 1.9966162 0.16144425
- 9900 0 -2.9519451 1.0066635 2.0043954 0.16101155
- 9950 0 -2.9520952 1.0051178 2.0087197 0.16058558
- 10000 0 -2.9531155 1.0041379 2.0031534 0.15982682
- 10050 0 -2.9537418 0.99448829 1.9904993 0.15928106
- 10100 0 -2.9540875 1.0000256 1.9948928 0.1590648
- 10150 0 -2.9545724 0.99595476 1.9920689 0.15859113
- 10200 0 -2.9550866 0.9945366 1.9940695 0.15788443
- 10250 0 -2.955721 0.99319075 1.9905041 0.15710363
- 10300 0 -2.9560458 0.99598109 1.9939645 0.15650198
- 10350 0 -2.9565093 0.99480453 1.9979782 0.15542386
- 10400 0 -2.9570486 0.99396171 1.9942613 0.15473357
- 10450 0 -2.9576457 0.99301571 1.9922208 0.1541236
- 10500 0 -2.9583596 0.9956042 1.992646 0.15365553
- 10550 0 -2.9591414 0.99318206 1.9923162 0.15326877
- 10600 0 -2.959942 0.99596727 1.9933176 0.15282597
- 10650 0 -2.9609186 0.99353471 1.9930306 0.1521666
- 10700 0 -2.9620307 0.99594782 1.9932886 0.1508232
- 10750 0 -2.9637166 0.99482397 1.9947588 0.14649906
- 10800 0 -2.9662462 0.99407822 1.9953083 0.13351206
- 10850 0 -2.9665593 1.0027673 1.9995492 0.13140588
- 10900 0 -2.9667709 1.0023406 2.0013835 0.12981724
- 10950 0 -2.9670159 1.0033354 2.0040861 0.12797651
- 11000 0 -2.9672441 1.0037572 2.004755 0.12647524
- 11050 0 -2.967593 0.99874092 1.9995822 0.12495147
- 11100 0 -2.9681165 0.99125559 1.9863869 0.1236617
- 11150 0 -2.9679478 1.0024409 2.0014347 0.12298067
- 11200 0 -2.968096 1.0083556 2.0040025 0.12211851
- 11250 0 -2.96854 0.99060368 1.9933029 0.12097655
- 11300 0 -2.968643 0.99899132 2.0034915 0.11986456
- 11350 0 -2.9687697 1.0018133 2.0075949 0.11899469
- 11365 0 -2.9688638 1.0116402 2.005578 0.11895715
-Loop time of 2.59322 on 1 procs for 10000 steps with 800 atoms
-
-Minimization stats:
- Stopping criterion = max iterations
- Energy initial, next-to-last, final =
- -2.89547702741 -2.96928950062 -2.96886378746
- Force two-norm initial, final = 3665.97 11.745
- Force max component initial, final = 2998.7 10.1406
- Final line search alpha, max atom move = 6.36291e-05 0.00064524
- Iterations, force evaluations = 10000 10063
-
-Pair time (%) = 1.93249 (74.5208)
-Neigh time (%) = 0.00828385 (0.319442)
-Comm time (%) = 0.0284746 (1.09804)
-Outpt time (%) = 0.00297451 (0.114703)
-Other time (%) = 0.621 (23.947)
-
-Nlocal: 800 ave 800 max 800 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost: 330 ave 330 max 330 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs: 7336 ave 7336 max 7336 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 7336
-Ave neighs/atom = 9.17
-Neighbor list builds = 36
-Dangerous builds = 0
diff --git a/regress/min/log.min.box.18Feb13.linux.4 b/regress/min/log.min.box.18Feb13.linux.4
deleted file mode 100644
index 7a54d03929..0000000000
--- a/regress/min/log.min.box.18Feb13.linux.4
+++ /dev/null
@@ -1,353 +0,0 @@
-LAMMPS (18 Feb 2013)
-# 2d Lennard-Jones melt and subsequent energy minimization
-
-units lj
-dimension 2
-atom_style atomic
-
-lattice sq2 0.8442
-Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
-region box block 0 20 0 20 -0.1 0.1
-create_box 1 box
-Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
- 2 by 2 by 1 MPI processor grid
-create_atoms 1 box
-Created 800 atoms
-mass 1 1.0
-
-velocity all create 5.0 87287 loop geom
-
-pair_style lj/cut 2.5
-pair_coeff 1 1 1.0 1.0 2.5
-pair_modify shift yes
-
-neighbor 0.3 bin
-neigh_modify delay 0 every 1 check yes
-
-fix 1 all nve
-fix 2 all enforce2d
-
-#dump 1 all atom 500 dump.min
-
-#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5
-#dump_modify 1 pad 4
-
-thermo 100
-
-run 1000
-Memory usage per processor = 2.06116 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 0 5 -2.461717 0 2.532033 5.0190509
- 100 3.2788864 -0.74311698 0 2.5316708 15.912832
- 200 3.3041082 -0.77000277 0 2.5299752 15.602653
- 300 3.3840228 -0.84859211 0 2.5312006 15.188203
- 400 3.3916063 -0.85694601 0 2.5304208 15.383853
- 500 3.3136052 -0.77935264 0 2.5301106 15.833296
- 600 3.3888915 -0.85213742 0 2.532518 15.162759
- 700 3.2123632 -0.67641807 0 2.5319297 16.310592
- 800 3.3016497 -0.76571656 0 2.531806 15.639198
- 900 3.4621454 -0.9260857 0 2.531732 14.772965
- 1000 3.2803075 -0.74465936 0 2.5315477 15.835597
-Loop time of 0.0670121 on 4 procs for 1000 steps with 800 atoms
-
-Pair time (%) = 0.0326686 (48.7503)
-Neigh time (%) = 0.0121983 (18.2032)
-Comm time (%) = 0.0145113 (21.6547)
-Outpt time (%) = 0.000176668 (0.263636)
-Other time (%) = 0.0074572 (11.1281)
-
-Nlocal: 200 ave 202 max 198 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Nghost: 170.25 ave 176 max 167 min
-Histogram: 1 0 2 0 0 0 0 0 0 1
-Neighs: 1936.75 ave 1963 max 1896 min
-Histogram: 1 0 0 0 0 1 0 0 1 1
-
-Total # of neighbors = 7747
-Ave neighs/atom = 9.68375
-Neighbor list builds = 203
-Dangerous builds = 0
-
-neigh_modify delay 0 every 1 check yes
-
-velocity all create 0.0 1
-thermo 50
-minimize 1.0e-6 0.001 1000 10000
-Memory usage per processor = 2.75239 Mbytes
-Step Temp E_pair E_mol TotEng Press
- 1000 0 -0.74465936 0 -0.74465936 13.069823
- 1050 0 -2.8198371 0 -2.8198371 -1.1103791
- 1100 0 -2.8554989 0 -2.8554989 -1.1086189
- 1150 0 -2.8646695 0 -2.8646695 -1.0612352
- 1200 0 -2.8688213 0 -2.8688213 -1.0735655
- 1250 0 -2.8764988 0 -2.8764988 -1.0709208
- 1300 0 -2.8776606 0 -2.8776606 -1.0836353
- 1350 0 -2.8789379 0 -2.8789379 -1.0942716
- 1365 0 -2.879076 0 -2.879076 -1.096544
-Loop time of 0.102816 on 4 procs for 365 steps with 800 atoms
-
-Minimization stats:
- Stopping criterion = energy tolerance
- Energy initial, next-to-last, final =
- -0.744659361981 -2.87907436106 -2.8790759758
- Force two-norm initial, final = 2006.88 0.477401
- Force max component initial, final = 395.193 0.0879763
- Final line search alpha, max atom move = 0.00334856 0.000294593
- Iterations, force evaluations = 365 1437
-
-Pair time (%) = 0.06445 (62.685)
-Neigh time (%) = 0.00459725 (4.47135)
-Comm time (%) = 0.0176167 (17.1343)
-Outpt time (%) = 0.0001086 (0.105626)
-Other time (%) = 0.0160431 (15.6037)
-
-Nlocal: 200 ave 204 max 194 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Nghost: 171.75 ave 173 max 170 min
-Histogram: 1 0 0 1 0 0 0 0 0 2
-Neighs: 1762.75 ave 1797 max 1711 min
-Histogram: 1 0 0 0 0 0 1 1 0 1
-
-Total # of neighbors = 7051
-Ave neighs/atom = 8.81375
-Neighbor list builds = 78
-Dangerous builds = 0
-
-fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
-
-thermo_style custom step temp pe pxx pyy pxy
-
-min_modify line quadratic
-minimize 0.0 1.0e-6 10000 100000
-Memory usage per processor = 2.75239 Mbytes
-Step Temp PotEng Pxx Pyy Pxy
- 1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
- 1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701
- 1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566
- 1500 0 -2.8966088 -0.28118754 -0.15988163 0.042020855
- 1550 0 -2.8967125 0.036820191 0.27480302 0.04324269
- 1600 0 -2.8931249 0.36718787 0.74943653 0.044424741
- 1650 0 -2.8858731 0.69688815 1.2623711 0.044835267
- 1700 0 -2.8755822 0.98073679 1.7977638 0.043907813
- 1750 0 -2.8722618 0.99796906 1.9978937 0.040932086
- 1800 0 -2.8731203 0.9972851 1.9960832 0.039723601
- 1850 0 -2.8733692 1.0063823 2.0084146 0.038402341
- 1900 0 -2.8747209 0.98521911 1.9798435 0.03629572
- 1950 0 -2.874625 1.0055823 2.0075042 0.034193545
- 2000 0 -2.8752902 0.99350208 1.9911933 0.03326557
- 2050 0 -2.8752769 1.0018946 2.0024682 0.03231859
- 2100 0 -2.8758319 0.99169935 1.9887983 0.031437471
- 2150 0 -2.8761892 0.99301192 1.9906401 0.029831022
- 2200 0 -2.8765018 0.99825416 1.9982587 0.027754052
- 2250 0 -2.8768461 0.99326761 1.9910275 0.027115046
- 2300 0 -2.8767423 1.0035487 2.0046857 0.026126393
- 2350 0 -2.8770655 0.99795811 1.9973107 0.025614851
- 2400 0 -2.877445 0.99163396 1.9870033 0.025156704
- 2450 0 -2.8774865 0.99148327 1.9905808 0.024719242
- 2500 0 -2.8775546 0.9950178 1.9915017 0.024486868
- 2550 0 -2.877691 0.9916018 1.9905624 0.02421693
- 2600 0 -2.8777627 0.99470414 1.9910618 0.023930399
- 2650 0 -2.8778782 0.99170595 1.9907118 0.023475253
- 2700 0 -2.877945 0.99480447 1.9913566 0.023271004
- 2750 0 -2.8780803 0.99164504 1.9902596 0.023000125
- 2800 0 -2.8781378 0.99501379 1.9915144 0.022773904
- 2850 0 -2.8782474 0.99219164 1.9915607 0.022481218
- 2900 0 -2.8783151 0.99550644 1.9921431 0.022359954
- 2950 0 -2.8784484 0.99224048 1.9913612 0.022193155
- 3000 0 -2.8785175 0.99532849 1.9920577 0.021941569
- 3050 0 -2.8786568 0.99222235 1.9910476 0.021737518
- 3100 0 -2.8787309 0.99525548 1.9920127 0.021688272
- 3150 0 -2.8788689 0.99228052 1.9913905 0.021446146
- 3200 0 -2.8789303 0.99616583 1.992901 0.021394358
- 3250 0 -2.8790946 0.99232091 1.9915574 0.02118161
- 3300 0 -2.8791847 0.99541221 1.9921056 0.021194771
- 3350 0 -2.8793341 0.9922686 1.9915267 0.021013055
- 3400 0 -2.8794452 0.99516725 1.9917199 0.021036976
- 3450 0 -2.8795969 0.99227386 1.9913259 0.021052828
- 3500 0 -2.8797075 0.99538375 1.9920724 0.02124209
- 3550 0 -2.8798796 0.99230271 1.9914458 0.021226686
- 3600 0 -2.8800015 0.99546439 1.9922124 0.02149345
- 3650 0 -2.880188 0.99227706 1.9913914 0.021617113
- 3700 0 -2.880312 0.99546322 1.9922772 0.021954501
- 3750 0 -2.8805126 0.99224941 1.991302 0.02213367
- 3800 0 -2.8806831 0.99459806 1.9906732 0.022675671
- 3850 0 -2.8808636 0.9921438 1.9909899 0.022992462
- 3900 0 -2.8810051 0.99533223 1.9921709 0.023485422
- 3950 0 -2.881225 0.99232174 1.9914377 0.023944603
- 4000 0 -2.8813892 0.99554805 1.992182 0.024545033
- 4050 0 -2.8816257 0.99218933 1.9910408 0.025105298
- 4100 0 -2.8817867 0.99546861 1.9923568 0.025863634
- 4150 0 -2.8820302 0.99242518 1.9914814 0.026365444
- 4200 0 -2.8822192 0.99526027 1.9919315 0.027062527
- 4250 0 -2.8824692 0.99223247 1.9913085 0.027610787
- 4300 0 -2.8826625 0.99537467 1.9921185 0.028217161
- 4350 0 -2.882922 0.99239179 1.9914342 0.028679998
- 4400 0 -2.8831241 0.99556357 1.9922663 0.029235596
- 4450 0 -2.8833989 0.9921938 1.9912448 0.029596184
- 4500 0 -2.8836067 0.99557381 1.9922188 0.030181
- 4550 0 -2.8838874 0.99214405 1.9912047 0.030371361
- 4600 0 -2.8840891 0.99568228 1.9925689 0.030873328
- 4650 0 -2.8843766 0.99222214 1.991537 0.031107839
- 4700 0 -2.8846039 0.99540851 1.9920535 0.031397701
- 4750 0 -2.8849039 0.99221886 1.9907361 0.031483457
- 4800 0 -2.8851163 0.99551704 1.9923517 0.031579764
- 4850 0 -2.8854144 0.99225442 1.9913169 0.031526446
- 4900 0 -2.8856452 0.99550052 1.9922005 0.031417289
- 4950 0 -2.8859485 0.99210587 1.9910919 0.03118115
- 5000 0 -2.8861801 0.99535546 1.9921671 0.030985542
- 5050 0 -2.8864881 0.99209875 1.9911885 0.030438838
- 5100 0 -2.8867336 0.99520939 1.9919538 0.029911151
- 5150 0 -2.8870413 0.99225176 1.9913023 0.029087623
- 5200 0 -2.8873039 0.99488953 1.9914722 0.0283991
- 5250 0 -2.8876062 0.99228521 1.991158 0.027574033
- 5300 0 -2.8878541 0.99556088 1.9922986 0.026813081
- 5350 0 -2.8881769 0.99220208 1.9912481 0.025847812
- 5400 0 -2.8884304 0.99556208 1.9922152 0.02492658
- 5450 0 -2.8887574 0.99219343 1.9912168 0.023790678
- 5500 0 -2.8890085 0.99566139 1.9925529 0.022691755
- 5550 0 -2.8893435 0.99223125 1.9912108 0.021332027
- 5600 0 -2.8895985 0.99555806 1.9925205 0.019969308
- 5650 0 -2.8899325 0.99238332 1.9915515 0.018334611
- 5700 0 -2.8902024 0.9950743 1.9920344 0.016688965
- 5750 0 -2.8905116 0.99266165 1.9920244 0.014675128
- 5800 0 -2.8907908 0.99538343 1.9922424 0.012898355
- 5850 0 -2.8911238 0.99274659 1.9916141 0.010718854
- 5900 0 -2.891395 0.99586743 1.992946 0.0084079793
- 5950 0 -2.8917377 0.99323184 1.9923269 0.0058847015
- 6000 0 -2.8920318 0.99618703 1.9931886 0.0031743443
- 6050 0 -2.8924173 0.99312644 1.9919607 0.00036370652
- 6100 0 -2.8927403 0.99609392 1.9932028 -0.0023282997
- 6150 0 -2.8931582 0.99334969 1.9924865 -0.0052253296
- 6200 0 -2.8931737 1.0044374 2.0036405 -0.0073374891
- 6250 0 -2.8933601 1.0053494 2.0084308 -0.0095543493
- 6300 0 -2.8937021 1.0040228 2.0072436 -0.011528379
- 6350 0 -2.8941162 1.0040963 2.0067291 -0.014066056
- 6400 0 -2.8946376 1.0056964 2.0065238 -0.016998255
- 6450 0 -2.8952383 1.002655 2.0052962 -0.019179448
- 6500 0 -2.8957747 1.0053824 2.0058467 -0.020794074
- 6550 0 -2.8963468 1.0031095 2.0056915 -0.021771701
- 6600 0 -2.8968938 1.0056478 2.0062435 -0.021988194
- 6650 0 -2.8976105 1.0027738 2.0056577 -0.022097734
- 6700 0 -2.8985813 1.0049044 2.0041091 -0.022978826
- 6750 0 -2.8993763 1.0013212 2.0046643 -0.024685401
- 6800 0 -2.8999352 0.99348555 1.9941849 -0.024745246
- 6850 0 -2.9002761 0.99611648 1.9915352 -0.024953484
- 6900 0 -2.9002655 1.0044443 2.0034446 -0.025004427
- 6950 0 -2.9006942 1.0038737 2.0062629 -0.024954287
- 7000 0 -2.9012609 1.0022744 2.0036566 -0.024819334
- 7050 0 -2.9016604 1.0051803 2.0055167 -0.024458964
- 7100 0 -2.9021771 1.0033287 2.0059127 -0.024041683
- 7150 0 -2.9026446 1.0051909 2.0057434 -0.023513487
- 7200 0 -2.9030997 1.003201 2.0057931 -0.022955905
- 7250 0 -2.9035001 1.0053534 2.006177 -0.022222879
- 7300 0 -2.9039398 1.003141 2.0056512 -0.021526869
- 7350 0 -2.9043194 1.0053552 2.0062897 -0.020600969
- 7400 0 -2.9047554 1.0029275 2.0053735 -0.019798089
- 7450 0 -2.9051394 1.0050723 2.0057785 -0.018810517
- 7500 0 -2.9055639 1.0030839 2.0056435 -0.018085221
- 7550 0 -2.9059506 1.00542 2.006424 -0.01743443
- 7600 0 -2.906389 1.0034617 2.0060075 -0.017038562
- 7650 0 -2.9068088 1.0052048 2.0059319 -0.01659861
- 7700 0 -2.907256 1.0032841 2.0057462 -0.016390423
- 7750 0 -2.9076758 1.0050008 2.0056173 -0.01606256
- 7800 0 -2.9081063 1.0033321 2.0058403 -0.016036071
- 7850 0 -2.9085325 1.0050458 2.0057159 -0.015738035
- 7900 0 -2.9089602 1.0033725 2.0057939 -0.015561818
- 7950 0 -2.9093746 1.00496 2.0055106 -0.015498031
- 8000 0 -2.9097997 1.0034291 2.0058947 -0.015471401
- 8050 0 -2.9102208 1.0049791 2.0055274 -0.015258479
- 8100 0 -2.9106489 1.0035304 2.0060557 -0.015178684
- 8150 0 -2.9110829 1.0052492 2.0060114 -0.014964657
- 8200 0 -2.9115393 1.0037164 2.006322 -0.014718896
- 8250 0 -2.9120088 1.0051472 2.0058765 -0.014430597
- 8300 0 -2.912515 1.0035172 2.0062174 -0.014197457
- 8350 0 -2.9130749 1.0054557 2.0059921 -0.013814584
- 8400 0 -2.9137199 1.0035594 2.0063641 -0.013128137
- 8450 0 -2.914514 1.0053008 2.0055891 -0.012076819
- 8500 0 -2.9153923 1.0020887 2.0048249 -0.010873863
- 8550 0 -2.9161681 1.005124 2.0041437 -0.009983199
- 8600 0 -2.9166232 1.0035103 2.0031583 -0.0098656588
- 8650 0 -2.9168935 1.0017735 2.0032739 -0.010137246
- 8700 0 -2.9176075 0.99350983 1.9942491 -0.010568888
- 8750 0 -2.9176655 1.0037509 2.0042507 -0.010929755
- 8800 0 -2.9180335 1.0034837 2.0006008 -0.011388
- 8850 0 -2.9184726 0.99722599 1.9972524 -0.012308771
- 8900 0 -2.9185896 1.0070137 2.0062244 -0.012981266
- 8950 0 -2.9189395 0.99775846 2.0046927 -0.013843916
- 9000 0 -2.9194348 0.99994718 1.9961545 -0.01430817
- 9050 0 -2.9199623 0.99913876 1.9945451 -0.015066366
- 9100 0 -2.9200915 1.0053667 2.0015458 -0.015628169
- 9150 0 -2.9203602 1.0029844 1.9981877 -0.015943776
- 9200 0 -2.9204472 1.007234 2.0012475 -0.01621898
- 9250 0 -2.9207559 1.0000323 1.9994854 -0.01673357
- 9300 0 -2.9208476 1.0070892 2.004772 -0.016969206
- 9350 0 -2.9212065 0.9954353 2.002531 -0.017293607
- 9400 0 -2.9213536 1.011464 1.9987715 -0.016468707
- 9450 0 -2.9216568 1.0004584 1.992812 -0.016331783
- 9500 0 -2.9215087 1.0030182 2.006723 -0.016328481
- 9550 0 -2.9218914 1.0097858 1.9978241 -0.01513886
- 9600 0 -2.9221223 1.0064187 1.9937476 -0.014411434
- 9650 0 -2.9224212 1.0060439 1.9885122 -0.013032442
- 9700 0 -2.9220952 1.00799 2.0115738 -0.012619136
- 9750 0 -2.9226088 0.99323702 1.9948387 -0.011548183
- 9800 0 -2.9225553 0.99626951 2.0047326 -0.010162452
- 9850 0 -2.9227332 1.006235 2.0036748 -0.0075392887
- 9900 0 -2.9232122 0.98911031 1.9917417 -0.0055326528
- 9950 0 -2.9231491 0.99681615 1.9994126 -0.0037310254
- 10000 0 -2.9235123 0.9884299 1.9875481 -0.0021912307
- 10050 0 -2.9237223 0.9999364 1.9825867 0.00099300384
- 10100 0 -2.9235973 0.99000996 1.9970993 0.0021504958
- 10150 0 -2.9233485 1.0077913 2.0121611 0.004525478
- 10200 0 -2.9236768 1.0032927 2.0035362 0.007071254
- 10250 0 -2.9238478 1.0002834 2.003131 0.0096263035
- 10300 0 -2.9240364 0.99131539 2.0026965 0.011952105
- 10350 0 -2.9242833 0.99641849 1.9947521 0.014575055
- 10400 0 -2.9244439 0.99508819 1.9965681 0.018000688
- 10450 0 -2.9243187 1.0124534 2.0090192 0.021804357
- 10500 0 -2.9246558 0.99263574 2.0030149 0.023531827
- 10550 0 -2.9250009 0.99916756 1.9950546 0.027624091
- 10600 0 -2.9248637 1.0079577 2.0069131 0.02964918
- 10650 0 -2.9253535 1.0010931 1.994458 0.032931815
- 10700 0 -2.925576 0.99564043 1.9973125 0.03610588
- 10750 0 -2.9255597 1.0108614 2.0075111 0.0396819
- 10800 0 -2.9261759 0.9865698 1.9969888 0.0427848
- 10850 0 -2.9265088 0.99539121 1.9933442 0.046588103
- 10900 0 -2.9270268 0.9946174 1.9930678 0.052105624
- 10950 0 -2.9270626 1.0042522 2.0070013 0.055801296
- 11000 0 -2.9274337 1.0073265 2.0057225 0.059701269
- 11050 0 -2.927977 0.99674096 1.9951088 0.062406122
- 11100 0 -2.9280496 1.0088979 2.0105292 0.066470787
- 11150 0 -2.928782 0.99018003 1.990749 0.068640734
- 11200 0 -2.9290447 0.99949136 2.0055469 0.073700453
- 11250 0 -2.9297585 1.0015608 1.9941199 0.078090219
- 11300 0 -2.929934 1.0057572 2.0034521 0.080757029
- 11350 0 -2.9305123 0.99951982 1.9941245 0.083214206
- 11365 0 -2.9302543 1.0058576 2.0105109 0.083648804
-Loop time of 1.04051 on 4 procs for 10000 steps with 800 atoms
-
-Minimization stats:
- Stopping criterion = max iterations
- Energy initial, next-to-last, final =
- -2.8790759758 -2.93081588364 -2.93025426371
- Force two-norm initial, final = 3556.23 12.2587
- Force max component initial, final = 2979.1 9.18102
- Final line search alpha, max atom move = 2.99243e-05 0.000274736
- Iterations, force evaluations = 10000 10062
-
-Pair time (%) = 0.499169 (47.9735)
-Neigh time (%) = 0.00172853 (0.166124)
-Comm time (%) = 0.124863 (12.0002)
-Outpt time (%) = 0.00372344 (0.357848)
-Other time (%) = 0.411025 (39.5023)
-
-Nlocal: 200 ave 205 max 194 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-Nghost: 178 ave 181 max 173 min
-Histogram: 1 0 0 0 0 1 0 0 0 2
-Neighs: 1857.25 ave 1884 max 1824 min
-Histogram: 1 0 0 1 0 0 0 0 1 1
-
-Total # of neighbors = 7429
-Ave neighs/atom = 9.28625
-Neighbor list builds = 29
-Dangerous builds = 0
diff --git a/regress/min/log.min.box.linux.4 b/regress/min/log.min.box.linux.4
new file mode 100644
index 0000000000..a0ae71fea0
--- /dev/null
+++ b/regress/min/log.min.box.linux.4
@@ -0,0 +1,335 @@
+thermo_modify format float %22.16g
+units lj
+dimension 2
+atom_style atomic
+lattice sq2 0.8442
+Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
+region box block 0 20 0 20 -0.1 0.1
+create_box 1 box
+Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
+ 2 by 2 by 1 MPI processor grid
+thermo_style custom step temp pe pxx pyy pxy
+WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:664)
+create_atoms 1 box
+Created 800 atoms
+mass 1 1.0
+velocity all create 5.0 87287 loop geom
+pair_style lj/cut 2.5
+pair_coeff 1 1 1.0 1.0 2.5
+pair_modify shift yes
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+fix 1 all nve
+fix 2 all enforce2d
+thermo 100
+run 1000
+Memory usage per processor = 2.06131 Mbytes
+Step Temp PotEng Pxx Pyy Pxy
+ 0 5 -2.461717 4.8446721 5.1934297 -0.021185605
+ 100 3.2788864 -0.74311698 15.13728 16.688385 -0.13039086
+ 200 3.3041082 -0.77000277 15.112653 16.092652 -0.15719124
+ 300 3.3840228 -0.84859211 15.866192 14.510214 0.43596695
+ 400 3.3916063 -0.85694601 15.440117 15.327588 -0.40886736
+ 500 3.3136052 -0.77935264 15.526339 16.140252 0.14800908
+ 600 3.3888915 -0.85213742 15.009217 15.3163 0.2544259
+ 700 3.2123632 -0.67641807 16.052563 16.56862 -0.40174504
+ 800 3.3016497 -0.76571656 15.797225 15.48117 -0.066795543
+ 900 3.4621454 -0.9260857 14.547941 14.997988 0.52470514
+ 1000 3.2803075 -0.74465936 16.254614 15.41658 -0.58853939
+Loop time of 0.150018 on 4 procs for 1000 steps with 800 atoms
+
+Pair time (%) = 0.0741317 (49.4152)
+Neigh time (%) = 0.0260313 (17.3521)
+Comm time (%) = 0.0371104 (24.7373)
+Outpt time (%) = 0.000306547 (0.20434)
+Other time (%) = 0.0124381 (8.29105)
+
+Nlocal: 200 ave 202 max 198 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost: 170.25 ave 176 max 167 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Neighs: 1936.75 ave 1963 max 1896 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 7747
+Ave neighs/atom = 9.68375
+Neighbor list builds = 203
+Dangerous builds = 0
+neigh_modify delay 0 every 1 check yes
+velocity all create 0.0 1
+thermo 50
+minimize 1.0e-6 0.001 1000 10000
+Memory usage per processor = 2.75261 Mbytes
+Step Temp PotEng Pxx Pyy Pxy
+ 1000 0 -0.74465936 13.356463 12.783183 -0.38683262
+ 1050 0 -2.8198371 -1.1342845 -1.0864736 0.038082467
+ 1100 0 -2.8554989 -1.0568419 -1.1603959 0.013709853
+ 1150 0 -2.8646695 -1.0162886 -1.1061819 0.021389354
+ 1200 0 -2.8688213 -1.0541419 -1.0929891 0.0028248833
+ 1250 0 -2.8764988 -1.0459176 -1.0959241 0.049805
+ 1300 0 -2.8776606 -1.0530918 -1.1141788 0.05731449
+ 1350 0 -2.8789379 -1.0481324 -1.1404108 0.035720707
+ 1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
+Loop time of 0.23541 on 4 procs for 365 steps with 800 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -0.744659361981 -2.87907436106 -2.8790759758
+ Force two-norm initial, final = 2006.88 0.477401
+ Force max component initial, final = 395.193 0.0879763
+ Final line search alpha, max atom move = 0.00334856 0.000294593
+ Iterations, force evaluations = 365 1437
+
+Pair time (%) = 0.15347 (65.1926)
+Neigh time (%) = 0.00975943 (4.14572)
+Comm time (%) = 0.0477005 (20.2627)
+Outpt time (%) = 0.000189364 (0.0804402)
+Other time (%) = 0.0242908 (10.3185)
+
+Nlocal: 200 ave 204 max 194 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost: 171.75 ave 173 max 170 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs: 1762.75 ave 1797 max 1711 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+
+Total # of neighbors = 7051
+Ave neighs/atom = 8.81375
+Neighbor list builds = 78
+Dangerous builds = 0
+fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100
+min_modify line quadratic
+minimize 0.0 1.0e-6 10000 100000
+Memory usage per processor = 2.75261 Mbytes
+Step Temp PotEng Pxx Pyy Pxy
+ 1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201
+ 1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701
+ 1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566
+ 1500 0 -2.8966088 -0.28118754 -0.15988163 0.042020855
+ 1550 0 -2.8967125 0.036820191 0.27480302 0.04324269
+ 1600 0 -2.8931249 0.36718787 0.74943653 0.044424741
+ 1650 0 -2.8858731 0.69688815 1.2623711 0.044835267
+ 1700 0 -2.8755822 0.98073679 1.7977638 0.043907813
+ 1750 0 -2.8722618 0.99796906 1.9978937 0.040932086
+ 1800 0 -2.8731203 0.9972851 1.9960832 0.0397236
+ 1850 0 -2.8733692 1.0063823 2.0084147 0.038402346
+ 1900 0 -2.8743309 0.99390825 1.9917112 0.036653393
+ 1950 0 -2.8747275 0.99296382 1.990551 0.03546065
+ 2000 0 -2.8750021 0.99481655 1.9929497 0.034106229
+ 2050 0 -2.8753234 0.9952595 1.9937091 0.032945475
+ 2100 0 -2.8756779 0.99559778 1.9938914 0.031572327
+ 2150 0 -2.8756378 1.0040013 2.0054123 0.030743908
+ 2200 0 -2.8762771 0.99204187 1.9892722 0.029598229
+ 2250 0 -2.8763962 0.99621035 1.9951999 0.028508126
+ 2300 0 -2.8767096 0.99177935 1.9889303 0.027923296
+ 2350 0 -2.8769679 0.99269877 1.9902617 0.026808323
+ 2400 0 -2.8771042 0.99380193 1.9916833 0.025975215
+ 2450 0 -2.8775424 0.99184579 1.97938 0.025568872
+ 2500 0 -2.8771356 0.99828478 2.0052062 0.024736775
+ 2550 0 -2.877267 1.002676 2.0046612 0.024421018
+ 2600 0 -2.8773832 1.0034348 2.0036706 0.024252349
+ 2650 0 -2.8774775 1.0022588 2.0041156 0.023860843
+ 2700 0 -2.8775652 1.0037083 2.0040202 0.023507268
+ 2750 0 -2.8776593 1.0024326 2.0044148 0.023198797
+ 2800 0 -2.8777453 1.004064 2.0045537 0.02302249
+ 2850 0 -2.8778605 1.002326 2.0041875 0.022701703
+ 2900 0 -2.8779421 1.0039705 2.0044106 0.022501874
+ 2950 0 -2.8780576 1.002205 2.004013 0.022286397
+ 3000 0 -2.878144 1.0037936 2.0042112 0.022144639
+ 3050 0 -2.878249 1.0024755 2.0043935 0.021868589
+ 3100 0 -2.8783173 1.0046799 2.0055732 0.021796983
+ 3150 0 -2.8784512 1.0027747 2.004865 0.021615784
+ 3200 0 -2.878559 1.0041666 2.0046652 0.021479582
+ 3250 0 -2.8786922 1.0022404 2.0040831 0.021320532
+ 3300 0 -2.8787858 1.004096 2.004605 0.021189288
+ 3350 0 -2.8789129 1.0026981 2.0047187 0.021127453
+ 3400 0 -2.8790212 1.0043735 2.004995 0.021058606
+ 3450 0 -2.879164 1.0027335 2.0047872 0.020974272
+ 3500 0 -2.8792771 1.0044701 2.0051521 0.021070297
+ 3550 0 -2.8794328 1.0028145 2.0049374 0.021192579
+ 3600 0 -2.8795734 1.0042313 2.0047744 0.021292395
+ 3650 0 -2.879737 1.0026704 2.0046899 0.02145695
+ 3700 0 -2.8798799 1.004187 2.0046906 0.021670499
+ 3750 0 -2.8800527 1.0025941 2.0045865 0.021931753
+ 3800 0 -2.8801953 1.0043711 2.0050675 0.022267529
+ 3850 0 -2.8803779 1.0028975 2.0049127 0.022644016
+ 3900 0 -2.8805489 1.0042463 2.004839 0.02303546
+ 3950 0 -2.8807459 1.0026018 2.0045822 0.023487163
+ 4000 0 -2.8809206 1.0043211 2.0049365 0.024057735
+ 4050 0 -2.8811306 1.0026751 2.0046604 0.024548779
+ 4100 0 -2.8813175 1.0042501 2.004809 0.025223226
+ 4150 0 -2.8815321 1.0026815 2.0047067 0.025879137
+ 4200 0 -2.8817332 1.0041815 2.0047364 0.026433221
+ 4250 0 -2.8819535 1.0027639 2.0047971 0.027074381
+ 4300 0 -2.8821659 1.0043035 2.0049339 0.027735264
+ 4350 0 -2.8824058 1.0026584 2.0046633 0.028227149
+ 4400 0 -2.8826202 1.0043862 2.0050759 0.028797209
+ 4450 0 -2.8828729 1.0026433 2.0046321 0.029235838
+ 4500 0 -2.8830923 1.0043564 2.0050234 0.02975293
+ 4550 0 -2.8833455 1.0028816 2.0049263 0.030073279
+ 4600 0 -2.883583 1.0043256 2.0049185 0.030466167
+ 4650 0 -2.8838564 1.0023697 2.0041961 0.030854459
+ 4700 0 -2.8840754 1.0044469 2.0051821 0.031197341
+ 4750 0 -2.8843436 1.002831 2.004918 0.031355133
+ 4800 0 -2.8845917 1.0043757 2.0050274 0.031541443
+ 4850 0 -2.8848671 1.0026986 2.0047156 0.031566784
+ 4900 0 -2.8851161 1.0043141 2.0049762 0.031572733
+ 4950 0 -2.8853964 1.002652 2.0046411 0.031331471
+ 5000 0 -2.8856417 1.0044257 2.0051427 0.031202878
+ 5050 0 -2.8859278 1.0027456 2.0047471 0.030775914
+ 5100 0 -2.8861877 1.0042977 2.0049634 0.030441144
+ 5150 0 -2.8864767 1.0027464 2.0047758 0.02978153
+ 5200 0 -2.8867453 1.0043008 2.0049616 0.029063209
+ 5250 0 -2.8870354 1.0027935 2.0048062 0.028245435
+ 5300 0 -2.8873071 1.0043601 2.0050267 0.027521725
+ 5350 0 -2.8876114 1.0026214 2.0046039 0.026634954
+ 5400 0 -2.8878769 1.0044164 2.0051328 0.025778952
+ 5450 0 -2.8881844 1.0027016 2.0046846 0.024723834
+ 5500 0 -2.8884558 1.0044785 2.0052265 0.023706189
+ 5550 0 -2.8887683 1.0027546 2.0048109 0.022459744
+ 5600 0 -2.8890403 1.0045591 2.0053059 0.021203171
+ 5650 0 -2.8893593 1.0027144 2.0047631 0.01970551
+ 5700 0 -2.8896364 1.0046104 2.0053635 0.018169806
+ 5750 0 -2.8899325 1.0032692 2.0055741 0.016385922
+ 5800 0 -2.890229 1.0045078 2.0052321 0.014521168
+ 5850 0 -2.8905415 1.0028424 2.0050024 0.012524183
+ 5900 0 -2.8908238 1.0049628 2.0057692 0.010448481
+ 5950 0 -2.8911634 1.0028239 2.0050924 0.0079933472
+ 6000 0 -2.8914615 1.0049197 2.0055042 0.005512578
+ 6050 0 -2.891809 1.0028681 2.0051886 0.0027066075
+ 6100 0 -2.8921275 1.0052354 2.0059119 -1.5170443e-05
+ 6150 0 -2.8925311 1.0024862 2.0049609 -0.002795792
+ 6200 0 -2.8928601 1.0017098 2.0049899 -0.0052253341
+ 6250 0 -2.8930615 1.0053803 2.0075809 -0.007194133
+ 6300 0 -2.8935352 0.99905571 2.0016145 -0.0096001474
+ 6350 0 -2.8937999 1.0039512 2.0027194 -0.011453741
+ 6400 0 -2.8941238 1.0043347 2.0074111 -0.014196468
+ 6450 0 -2.8946531 1.0056365 2.0061099 -0.017009608
+ 6500 0 -2.8952396 1.0028504 2.005439 -0.019176641
+ 6550 0 -2.8957887 1.0051549 2.0054964 -0.020783746
+ 6600 0 -2.8963492 1.0033409 2.0059471 -0.021761418
+ 6650 0 -2.8969158 1.0053128 2.0057702 -0.021968895
+ 6700 0 -2.8976272 1.0027282 2.0057251 -0.022086108
+ 6750 0 -2.8982968 1.0065938 2.0050641 -0.022568539
+ 6800 0 -2.8989096 0.99666307 1.9917715 -0.023001041
+ 6850 0 -2.8988567 1.0016996 2.00386 -0.023549106
+ 6900 0 -2.899188 1.0018864 1.9973057 -0.023696051
+ 6950 0 -2.8992845 1.0019601 2.0057552 -0.024164521
+ 7000 0 -2.8996208 1.0047972 2.0009263 -0.024097154
+ 7050 0 -2.9002588 0.99084281 1.9901195 -0.024350033
+ 7100 0 -2.9004617 0.99703388 1.994421 -0.024490655
+ 7150 0 -2.9011318 0.99392438 1.9936356 -0.024358695
+ 7200 0 -2.9017299 0.99584554 1.9930404 -0.024166501
+ 7250 0 -2.9022782 0.99338994 1.9925907 -0.023714272
+ 7300 0 -2.9027424 0.99574804 1.992852 -0.023226666
+ 7350 0 -2.9032209 0.99325942 1.9924179 -0.022676492
+ 7400 0 -2.9036195 0.99587935 1.9930234 -0.022050714
+ 7450 0 -2.9040602 0.99304372 1.9924225 -0.021334064
+ 7500 0 -2.9044456 0.99574399 1.9929621 -0.020468113
+ 7550 0 -2.9048928 0.99283125 1.9916196 -0.019745152
+ 7600 0 -2.9052487 0.99613353 1.9929757 -0.01878099
+ 7650 0 -2.9056838 0.9930926 1.9921128 -0.018076523
+ 7700 0 -2.9060803 0.99531672 1.9923106 -0.017274375
+ 7750 0 -2.9065194 0.99295164 1.9918983 -0.016776812
+ 7800 0 -2.9069076 0.99581999 1.9928558 -0.016414512
+ 7850 0 -2.9073591 0.9931813 1.9923196 -0.016151505
+ 7900 0 -2.9077762 0.9952822 1.9923704 -0.015884543
+ 7950 0 -2.9082184 0.99303267 1.9919 -0.015770026
+ 8000 0 -2.9086243 0.99571188 1.9925882 -0.015502696
+ 8050 0 -2.9090693 0.99302809 1.9920738 -0.015387613
+ 8100 0 -2.909466 0.99566468 1.9926533 -0.015174688
+ 8150 0 -2.9099165 0.9930803 1.9918066 -0.01527935
+ 8200 0 -2.910309 0.99578925 1.9926599 -0.015137929
+ 8250 0 -2.9107625 0.99296173 1.9917783 -0.01501993
+ 8300 0 -2.9111717 0.99561737 1.9925441 -0.014840463
+ 8350 0 -2.9116459 0.9930842 1.9920006 -0.014651227
+ 8400 0 -2.9120664 0.99589068 1.9929837 -0.014404733
+ 8450 0 -2.9125817 0.99327737 1.9923055 -0.014166223
+ 8500 0 -2.9130964 0.995764 1.9929219 -0.013745204
+ 8550 0 -2.913721 0.99359811 1.9926788 -0.013240653
+ 8600 0 -2.9139305 1.0052621 2.0063975 -0.012763335
+ 8650 0 -2.9144207 1.000171 2.0022216 -0.012252306
+ 8700 0 -2.9149447 0.99704589 1.9923337 -0.011530912
+ 8750 0 -2.9152104 0.99413522 1.9954113 -0.011224718
+ 8800 0 -2.9154304 1.0041572 1.996481 -0.010486614
+ 8850 0 -2.9159535 0.99229149 1.9896902 -0.010138691
+ 8900 0 -2.9161096 0.99893906 1.9947765 -0.0098973816
+ 8950 0 -2.9163734 0.99613603 1.9962343 -0.0097646929
+ 9000 0 -2.916772 0.99746648 1.9948787 -0.009559373
+ 9050 0 -2.9169999 1.0038678 2.0028722 -0.0099005156
+ 9100 0 -2.9171948 1.0055979 2.005962 -0.010168465
+ 9150 0 -2.9175792 1.0056384 2.0055831 -0.010545324
+ 9200 0 -2.918316 1.003467 2.0019992 -0.011894619
+ 9250 0 -2.918905 0.99416126 1.9897547 -0.012414724
+ 9300 0 -2.9190059 1.0045845 2.0050386 -0.013476648
+ 9350 0 -2.9193084 1.0043075 2.0035131 -0.014061442
+ 9400 0 -2.9195274 1.0004097 2.0075884 -0.014669943
+ 9450 0 -2.9196647 1.0078585 2.0083355 -0.014773122
+ 9500 0 -2.920045 0.99720708 2.002851 -0.015372661
+ 9550 0 -2.9201962 1.0038389 2.0030346 -0.015506301
+ 9600 0 -2.9204398 1.0069753 2.0114581 -0.016339104
+ 9650 0 -2.9208212 0.99631341 2.0030231 -0.016614789
+ 9700 0 -2.9208843 1.0037705 2.0128886 -0.016882954
+ 9750 0 -2.9214802 0.99373337 1.9924584 -0.016401176
+ 9800 0 -2.9215167 1.0068503 1.9964267 -0.015715783
+ 9850 0 -2.9215046 1.0005924 2.0050594 -0.015810235
+ 9900 0 -2.921582 1.0110556 2.0046653 -0.015197287
+ 9950 0 -2.9217936 1.0035561 2.0016688 -0.014919912
+ 10000 0 -2.9218919 0.9986774 2.0059801 -0.014402484
+ 10050 0 -2.922287 1.002836 1.9905929 -0.013111459
+ 10100 0 -2.9222158 1.0001746 2.0012151 -0.012635659
+ 10150 0 -2.9224668 0.9944203 1.9962869 -0.011523541
+ 10200 0 -2.9226837 0.99831 1.9897002 -0.010231598
+ 10250 0 -2.9226653 1.0031001 1.9970323 -0.0088422762
+ 10300 0 -2.922597 1.0065743 2.0060393 -0.0074980789
+ 10350 0 -2.9228195 0.99433146 2.0023639 -0.0066673288
+ 10400 0 -2.9230978 0.99750867 1.9948447 -0.0043504002
+ 10450 0 -2.9229895 0.99535681 2.0074668 -0.0028798679
+ 10500 0 -2.9234529 0.99110704 1.9917133 -0.00045327289
+ 10550 0 -2.9234805 0.99545445 1.9961 0.001710051
+ 10600 0 -2.9235882 1.0054527 1.9957363 0.0046088264
+ 10650 0 -2.9237144 0.99812094 1.9964942 0.0062983191
+ 10700 0 -2.9240099 0.99145722 1.9888812 0.0082937382
+ 10750 0 -2.923998 0.99396244 1.9992545 0.011675442
+ 10800 0 -2.9241729 0.99706722 1.9980958 0.014976508
+ 10850 0 -2.924221 1.0070608 2.0010354 0.018179217
+ 10900 0 -2.9243888 0.99682932 2.0049201 0.021300775
+ 10950 0 -2.9245898 0.9991085 2.0008019 0.02383127
+ 11000 0 -2.9248079 0.99500439 1.9968747 0.02593884
+ 11050 0 -2.9250582 1.0036919 1.9932297 0.029871699
+ 11100 0 -2.9251939 0.99338379 1.9994486 0.032537644
+ 11150 0 -2.9253686 1.0026492 1.9988011 0.035919671
+ 11200 0 -2.9256832 0.99646255 1.9962014 0.038918266
+ 11250 0 -2.9260443 0.99519652 1.9899849 0.042046322
+ 11300 0 -2.9259773 1.0004947 2.0049386 0.044777218
+ 11350 0 -2.9265098 0.99691435 1.9979313 0.049237927
+ 11365 0 -2.9267488 0.99392914 1.9893654 0.049993204
+Loop time of 2.07865 on 4 procs for 10000 steps with 800 atoms
+
+Minimization stats:
+ Stopping criterion = max iterations
+ Energy initial, next-to-last, final =
+ -2.8790759758 -2.92679351312 -2.92674880547
+ Force two-norm initial, final = 3556.23 12.3258
+ Force max component initial, final = 2979.1 9.29982
+ Final line search alpha, max atom move = 3.45647e-05 0.000321445
+ Iterations, force evaluations = 10000 10065
+
+Pair time (%) = 1.14782 (55.2193)
+Neigh time (%) = 0.00358385 (0.172412)
+Comm time (%) = 0.327161 (15.7391)
+Outpt time (%) = 0.00532395 (0.256125)
+Other time (%) = 0.594766 (28.613)
+
+Nlocal: 200 ave 205 max 193 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Nghost: 178.25 ave 182 max 174 min
+Histogram: 1 0 1 0 0 0 0 0 1 1
+Neighs: 1855.25 ave 1881 max 1810 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+
+Total # of neighbors = 7421
+Ave neighs/atom = 9.27625
+Neighbor list builds = 28
+Dangerous builds = 0
diff --git a/regress/min/log.min.linux.4 b/regress/min/log.min.linux.4
new file mode 100644
index 0000000000..206d7d53e1
--- /dev/null
+++ b/regress/min/log.min.linux.4
@@ -0,0 +1,97 @@
+thermo_modify format float %22.16g
+units lj
+dimension 2
+atom_style atomic
+lattice sq2 0.8442
+Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
+region box block 0 20 0 20 -0.1 0.1
+create_box 1 box
+Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
+ 2 by 2 by 1 MPI processor grid
+create_atoms 1 box
+Created 800 atoms
+mass 1 1.0
+velocity all create 5.0 87287 loop geom
+pair_style lj/cut 2.5
+pair_coeff 1 1 1.0 1.0 2.5
+pair_modify shift yes
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+fix 1 all nve
+fix 2 all enforce2d
+thermo 100
+run 1000
+Memory usage per processor = 2.06131 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 0 5.000000000000003 -2.461717005066061 0 2.532032994933942 5.019050890508955
+ 100 3.278886388877869 -0.7431169835656971 0 2.531670797326075 15.91283242338088
+ 200 3.304108155614702 -0.770002773686752 0 2.529975246733432 15.60265257745889
+ 300 3.384022759512081 -0.848592112876043 0 2.531200618186648 15.18820325821745
+ 400 3.391606335386342 -0.8569460127499905 0 2.530420814717119 15.38385255470058
+ 500 3.313605249192515 -0.7793526398331005 0 2.530110602797923 15.83329554829931
+ 600 3.388891509283207 -0.8521374176027908 0 2.532517977293812 15.16275872231016
+ 700 3.212363247568808 -0.6764180715800802 0 2.531929721929266 16.31059174672587
+ 800 3.30164965769371 -0.7657165604506752 0 2.531806035170918 15.63919769621543
+ 900 3.462145385726328 -0.9260856989744829 0 2.531732005019688 14.7729646222292
+ 1000 3.280307461900034 -0.744659361981205 0 2.531547715591454 15.83559687910055
+Loop time of 0.150981 on 4 procs for 1000 steps with 800 atoms
+
+Pair time (%) = 0.074358 (49.2498)
+Neigh time (%) = 0.0259317 (17.1754)
+Comm time (%) = 0.0378432 (25.0648)
+Outpt time (%) = 0.000293195 (0.194193)
+Other time (%) = 0.0125552 (8.31576)
+
+Nlocal: 200 ave 202 max 198 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Nghost: 170.25 ave 176 max 167 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+Neighs: 1936.75 ave 1963 max 1896 min
+Histogram: 1 0 0 0 0 1 0 0 1 1
+
+Total # of neighbors = 7747
+Ave neighs/atom = 9.68375
+Neighbor list builds = 203
+Dangerous builds = 0
+neigh_modify delay 0 every 1 check yes
+thermo 50
+minimize 1.0e-6 0.001 1000 10000
+Memory usage per processor = 2.74803 Mbytes
+Step Temp E_pair E_mol TotEng Press
+ 1000 3.280307461900034 -0.744659361981205 0 2.531547715591454 15.83559687910055
+ 1050 3.280307461900033 -2.819837129063572 0 0.4563699485090864 1.655394929592888
+ 1100 3.280307461900033 -2.855498947211197 0 0.420708130361461 1.657155097577968
+ 1150 3.280307461900033 -2.864669501007715 0 0.4115375765649429 1.704538802053384
+ 1200 3.280307461900033 -2.868821260307581 0 0.4073858172650766 1.692208532293671
+ 1250 3.280307461900033 -2.876498816721072 0 0.3997082608515861 1.69485318954625
+ 1300 3.280307461900033 -2.877660562968008 0 0.3985465146046501 1.682138720151912
+ 1350 3.280307461900033 -2.878937926575469 0 0.3972691509971895 1.671502430477356
+ 1365 3.280307461900033 -2.879075975796061 0 0.3971311017765973 1.669229973578853
+Loop time of 0.237022 on 4 procs for 365 steps with 800 atoms
+
+Minimization stats:
+ Stopping criterion = energy tolerance
+ Energy initial, next-to-last, final =
+ -0.744659361981 -2.87907436106 -2.8790759758
+ Force two-norm initial, final = 2006.88 0.477401
+ Force max component initial, final = 395.193 0.0879763
+ Final line search alpha, max atom move = 0.00334856 0.000294593
+ Iterations, force evaluations = 365 1437
+
+Pair time (%) = 0.154196 (65.0556)
+Neigh time (%) = 0.00975937 (4.1175)
+Comm time (%) = 0.0475755 (20.0722)
+Outpt time (%) = 0.000191867 (0.0809493)
+Other time (%) = 0.0252992 (10.6738)
+
+Nlocal: 200 ave 204 max 194 min
+Histogram: 1 0 0 0 0 1 0 0 0 2
+Nghost: 171.75 ave 173 max 170 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+Neighs: 1762.75 ave 1797 max 1711 min
+Histogram: 1 0 0 0 0 0 1 1 0 1
+
+Total # of neighbors = 7051
+Ave neighs/atom = 8.81375
+Neighbor list builds = 78
+Dangerous builds = 0
diff --git a/regress/regression.sh b/regress/regression.sh
index 8aac9612fb..3776da3d9f 100755
--- a/regress/regression.sh
+++ b/regress/regression.sh
@@ -1,8 +1,8 @@
#!/bin/bash
-cd /code/lammps-atc/regression
-./benchmark.py 4 12 min dipole >& latest
+cd /code/lammps-atc/regress
+./benchmark.py 4 12 min melt >& latest
fail=`grep -c FAIL latest`
-addrs="rjones@sandia.gov jatempl@sandia.gov jzimmer@sandia.gov sjplimp@sandia.gov akohlmey@gmail.com"
+addrs="rjones@sandia.gov jatempl@sandia.gov jzimmer@sandia.gov sjplimp@sandia.gov pscrozi@sandia.gov akohlmey@gmail.com"
if [ $fail == 0 ] ; then
mhmail $addrs -subject "LAMMPS regression passes" < latest
else
--
GitLab