From 4d4c03a1e4f5af2619f02c528b92bdeb2672cf55 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Fri, 14 Jul 2017 12:33:40 -0400
Subject: [PATCH] restore gaussian flow example that was lost. tweak input to
make it usable for comparing
---
examples/USER/flow_gauss/README | 45 +
examples/USER/flow_gauss/in.GD | 262 +++++
examples/USER/flow_gauss/log.6Jul17.GD.g++.1 | 909 ++++++++++++++++++
examples/USER/flow_gauss/log.6Jul17.GD.g++.4 | 909 ++++++++++++++++++
examples/USER/flow_gauss/output-files/GD.out | 41 +
.../USER/flow_gauss/output-files/Vy_profile | 134 +++
.../USER/flow_gauss/output-files/x_profiles | 36 +
7 files changed, 2336 insertions(+)
create mode 100644 examples/USER/flow_gauss/README
create mode 100644 examples/USER/flow_gauss/in.GD
create mode 100644 examples/USER/flow_gauss/log.6Jul17.GD.g++.1
create mode 100644 examples/USER/flow_gauss/log.6Jul17.GD.g++.4
create mode 100644 examples/USER/flow_gauss/output-files/GD.out
create mode 100644 examples/USER/flow_gauss/output-files/Vy_profile
create mode 100644 examples/USER/flow_gauss/output-files/x_profiles
diff --git a/examples/USER/flow_gauss/README b/examples/USER/flow_gauss/README
new file mode 100644
index 0000000000..ef7cc82d96
--- /dev/null
+++ b/examples/USER/flow_gauss/README
@@ -0,0 +1,45 @@
+The input script in.GD is an example simulation using Gaussian dynamics (GD).
+The simulation is of a simple 2d Lennard-Jones fluid flowing through a pipe.
+For details see online LAMMPS documentation and
+Strong and Eaves, J. Phys. Chem. Lett. 7(10) 2016, p. 1907.
+
+Note that the run times and box size are chosen to allow a fast example run.
+They are not adequate for a real simulation.
+
+The script has the following parts:
+1) initialize variables
+ These can be modified to customize the simulation. Note that if the
+ pipe dimensions L or d are changed, the geometry should be checked
+ by visualizing the coordinates in all.init.lammpstrj.
+
+2) create box
+
+3) set up potential
+
+4) create atoms
+
+5) set up profile-unbiased thermostat (PUT)
+ see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+ By default, this uses boxes which contain on average 8 molecules.
+
+6) equilibrate without GD
+
+7) initialize the center-of-mass velocity and run to achieve steady-state
+ The system is initialized with a uniform velocity profile, which
+ relaxes over the course of the simulation.
+
+8) collect data
+ The data is output in several files:
+ GD.out contains the force that GD applies, and the flux in the x- and
+ y- directions. The output Jx should be equal to the value of
+ J set in section 1, which is 0.1 by default.
+ x_profiles contains the velocity, density, and pressure profiles in
+ the x-direction. The pressure profile is given by
+ (-1/2V)*(c_spa[1] + c_spa[2]), where V is the volume of a
+ slice. The pressure profile is computed with IK1, see
+ Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627.
+ Note that to compare with the pump method, or to
+ compute a pressure drop, you must correct this pressure
+ profile as described in Strong 2016 above.
+ Vy_profile is the velocity profile inside the pipe along the
+ y-direction, u_x(y).
diff --git a/examples/USER/flow_gauss/in.GD b/examples/USER/flow_gauss/in.GD
new file mode 100644
index 0000000000..bcff4d4c57
--- /dev/null
+++ b/examples/USER/flow_gauss/in.GD
@@ -0,0 +1,262 @@
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+
+#frequency for outputting info (timesteps)
+variable dump_rate equal 50
+variable thermo_rate equal 10
+
+#equilibration time (timesteps)
+variable equil equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable stabil equal 1000
+
+#data collection time (timesteps)
+variable run equal 2000
+
+#length of pipe
+variable L equal 30
+
+#width of pipe
+variable d equal 20
+
+#flux (mass/sigma*tau)
+variable J equal 0.1
+
+#simulation box dimensions
+variable Lx equal 100
+variable Ly equal 40
+
+#bulk fluid density
+variable dens equal 0.8
+
+#lattice spacing for wall atoms
+variable aWall equal 1.0 #1.7472
+
+#timestep
+variable ts equal 0.001
+
+#temperature
+variable T equal 2.0
+
+#thermostat damping constant
+variable tdamp equal ${ts}*100
+
+units lj
+dimension 2
+atom_style atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable rhoWall equal ${aWall}^(-2)
+lattice sq ${rhoWall}
+
+#modify input dimensions to be multiples of aWall
+variable L1 equal round($L/${aWall})*${aWall}
+variable d1 equal round($d/${aWall})*${aWall}
+variable Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable Lx1 equal round(${Lx}/${aWall})*${aWall}
+
+#create simulation box
+variable lx2 equal ${Lx1}/2
+variable ly2 equal ${Ly1}/2
+region simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
+create_box 2 simbox
+
+#####################################################################
+#set up potential
+
+mass 1 1.0 #fluid atoms
+mass 2 1.0 #wall atoms
+
+pair_style lj/cut 2.5
+pair_modify shift yes
+pair_coeff 1 1 1.0 1.0 2.5
+pair_coeff 1 2 1.0 1.0 1.12246
+pair_coeff 2 2 0.0 0.0
+
+neigh_modify exclude type 2 2
+
+timestep ${ts}
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms 2 box
+
+#define region which is "walled off"
+variable dhalf equal ${d1}/2
+variable Lhalf equal ${L1}/2
+region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 &
+ units box
+region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 &
+ units box
+region outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group outside region outsidewall
+delete_atoms group outside
+
+#remove wall atoms that aren't on edge of wall region
+variable x1 equal ${Lhalf}-${aWall}
+variable y1 equal ${dhalf}+${aWall}
+region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region insideWall union 2 insideTop insideBot
+group insideWall region insideWall
+delete_atoms group insideWall
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable atrue equal ${dens}^(-1/2)
+variable ay equal round(${atrue}/${aWall})*${aWall}
+
+#choose x lattice const to give correct density
+variable ax equal (${ay}*${dens})^(-1)
+
+#change Lx to be multiple of ax
+variable Lx1 equal round(${Lx}/${ax})*${ax}
+variable lx2 equal ${Lx1}/2
+change_box all x final -${lx2} ${lx2} units box
+
+#define new lattice
+lattice custom ${dens} &
+ a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 &
+ basis 0.0 0.0 0.0
+
+#fill in rest of box with bulk particles
+variable delta equal 0.001
+variable Ldelt equal ${Lhalf}+${delta}
+variable dDelt equal ${dhalf}-${delta}
+region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 &
+ units box
+
+region bulk union 3 left pipe right
+create_atoms 1 region bulk
+
+group bulk type 1
+group wall type 2
+
+#remove atoms that are too close to wall
+delete_atoms overlap 0.9 bulk wall
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+neigh_modify exclude group wall wall
+
+velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable NperBox equal 8.0
+
+#calculate box sizes
+variable boxSide equal sqrt(${NperBox}/${dens})
+variable nX equal round(lx/${boxSide})
+variable nY equal round(ly/${boxSide})
+variable dX equal lx/${nX}
+variable dY equal ly/${nY}
+
+#temperature of fluid (excluding wall)
+compute myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+
+#thermo setup
+thermo ${thermo_rate}
+thermo_style custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump 56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify 55 sort id
+# dump_modify 56 sort id
+run 0
+# undump 55
+# undump 56
+
+#####################################################################
+#equilibrate without GD
+
+fix nvt bulk nvt temp $T $T ${tdamp}
+fix_modify nvt temp myTp
+fix 2 bulk enforce2d
+
+run ${equil}
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable Vadd equal $J*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity bulk zero linear
+velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+
+fix GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify GD energy yes
+
+run ${stabil}
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable Fapp equal f_GD[1]
+compute vxBulk bulk reduce sum vx
+compute vyBulk bulk reduce sum vy
+variable invVol equal 1.0/(lx*ly)
+variable jx equal c_vxBulk*${invVol}
+variable jy equal c_vyBulk*${invVol}
+variable curr_step equal step
+variable p_Fapp format Fapp %.3f
+variable p_jx format jx %.5g
+variable p_jy format jy %.5g
+fix print_vCOM all print ${dump_rate} &
+ "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no &
+ title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX &
+ vx density/mass c_spa[1] c_spa[2] &
+ file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable dYnew equal ${dY}/10
+compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box &
+ region pipe
+fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY &
+ vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify 7 sort id
+
+run ${run}
diff --git a/examples/USER/flow_gauss/log.6Jul17.GD.g++.1 b/examples/USER/flow_gauss/log.6Jul17.GD.g++.1
new file mode 100644
index 0000000000..bb9167f490
--- /dev/null
+++ b/examples/USER/flow_gauss/log.6Jul17.GD.g++.1
@@ -0,0 +1,909 @@
+LAMMPS (6 Jul 2017)
+ using 1 OpenMP thread(s) per MPI task
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+ using 1 OpenMP thread(s) per MPI task
+
+#frequency for outputting info (timesteps)
+variable dump_rate equal 50
+variable thermo_rate equal 10
+
+#equilibration time (timesteps)
+variable equil equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable stabil equal 1000
+
+#data collection time (timesteps)
+variable run equal 2000
+
+#length of pipe
+variable L equal 30
+
+#width of pipe
+variable d equal 20
+
+#flux (mass/sigma*tau)
+variable J equal 0.1
+
+#simulation box dimensions
+variable Lx equal 100
+variable Ly equal 40
+
+#bulk fluid density
+variable dens equal 0.8
+
+#lattice spacing for wall atoms
+variable aWall equal 1.0 #1.7472
+
+#timestep
+variable ts equal 0.001
+
+#temperature
+variable T equal 2.0
+
+#thermostat damping constant
+variable tdamp equal ${ts}*100
+variable tdamp equal 0.001*100
+
+units lj
+dimension 2
+atom_style atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable rhoWall equal ${aWall}^(-2)
+variable rhoWall equal 1^(-2)
+lattice sq ${rhoWall}
+lattice sq 1
+Lattice spacing in x,y,z = 1 1 1
+
+#modify input dimensions to be multiples of aWall
+variable L1 equal round($L/${aWall})*${aWall}
+variable L1 equal round(30/${aWall})*${aWall}
+variable L1 equal round(30/1)*${aWall}
+variable L1 equal round(30/1)*1
+variable d1 equal round($d/${aWall})*${aWall}
+variable d1 equal round(20/${aWall})*${aWall}
+variable d1 equal round(20/1)*${aWall}
+variable d1 equal round(20/1)*1
+variable Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable Ly1 equal round(40/${aWall})*${aWall}
+variable Ly1 equal round(40/1)*${aWall}
+variable Ly1 equal round(40/1)*1
+variable Lx1 equal round(${Lx}/${aWall})*${aWall}
+variable Lx1 equal round(100/${aWall})*${aWall}
+variable Lx1 equal round(100/1)*${aWall}
+variable Lx1 equal round(100/1)*1
+
+#create simulation box
+variable lx2 equal ${Lx1}/2
+variable lx2 equal 100/2
+variable ly2 equal ${Ly1}/2
+variable ly2 equal 40/2
+region simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
+region simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
+region simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
+region simbox block -50 50 -20 ${ly2} 0 0.1 units box
+region simbox block -50 50 -20 20 0 0.1 units box
+create_box 2 simbox
+Created orthogonal box = (-50 -20 0) to (50 20 0.1)
+ 1 by 1 by 1 MPI processor grid
+
+#####################################################################
+#set up potential
+
+mass 1 1.0 #fluid atoms
+mass 2 1.0 #wall atoms
+
+pair_style lj/cut 2.5
+pair_modify shift yes
+pair_coeff 1 1 1.0 1.0 2.5
+pair_coeff 1 2 1.0 1.0 1.12246
+pair_coeff 2 2 0.0 0.0
+
+neigh_modify exclude type 2 2
+
+timestep ${ts}
+timestep 0.001
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms 2 box
+Created 4000 atoms
+
+#define region which is "walled off"
+variable dhalf equal ${d1}/2
+variable dhalf equal 20/2
+variable Lhalf equal ${L1}/2
+variable Lhalf equal 30/2
+region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box
+region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box
+region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box
+region walltop block -15 15 10 EDGE -0.1 0.1 units box
+region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box
+region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box
+region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box
+region wallbot block -15 15 EDGE -10 -0.1 0.1 units box
+region outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group outside region outsidewall
+3349 atoms in group outside
+delete_atoms group outside
+Deleted 3349 atoms, new total = 651
+
+#remove wall atoms that aren't on edge of wall region
+variable x1 equal ${Lhalf}-${aWall}
+variable x1 equal 15-${aWall}
+variable x1 equal 15-1
+variable y1 equal ${dhalf}+${aWall}
+variable y1 equal 10+${aWall}
+variable y1 equal 10+1
+region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
+region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
+region insideTop block -14 14 11 EDGE -0.1 0.1 units box
+region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
+region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
+region insideBot block -14 14 EDGE -11 -0.1 0.1 units box
+region insideWall union 2 insideTop insideBot
+group insideWall region insideWall
+551 atoms in group insideWall
+delete_atoms group insideWall
+Deleted 551 atoms, new total = 100
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable atrue equal ${dens}^(-1/2)
+variable atrue equal 0.8^(-1/2)
+variable ay equal round(${atrue}/${aWall})*${aWall}
+variable ay equal round(1.11803398874989/${aWall})*${aWall}
+variable ay equal round(1.11803398874989/1)*${aWall}
+variable ay equal round(1.11803398874989/1)*1
+
+#choose x lattice const to give correct density
+variable ax equal (${ay}*${dens})^(-1)
+variable ax equal (1*${dens})^(-1)
+variable ax equal (1*0.8)^(-1)
+
+#change Lx to be multiple of ax
+variable Lx1 equal round(${Lx}/${ax})*${ax}
+variable Lx1 equal round(100/${ax})*${ax}
+variable Lx1 equal round(100/1.25)*${ax}
+variable Lx1 equal round(100/1.25)*1.25
+variable lx2 equal ${Lx1}/2
+variable lx2 equal 100/2
+change_box all x final -${lx2} ${lx2} units box
+change_box all x final -50 ${lx2} units box
+change_box all x final -50 50 units box
+ orthogonal box = (-50 -20 0) to (50 20 0.1)
+
+#define new lattice
+lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+Lattice spacing in x,y,z = 1.25 1 1
+
+#fill in rest of box with bulk particles
+variable delta equal 0.001
+variable Ldelt equal ${Lhalf}+${delta}
+variable Ldelt equal 15+${delta}
+variable Ldelt equal 15+0.001
+variable dDelt equal ${dhalf}-${delta}
+variable dDelt equal 10-${delta}
+variable dDelt equal 10-0.001
+region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
+region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
+region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box
+
+region bulk union 3 left pipe right
+create_atoms 1 region bulk
+Created 2675 atoms
+
+group bulk type 1
+2675 atoms in group bulk
+group wall type 2
+100 atoms in group wall
+
+#remove atoms that are too close to wall
+delete_atoms overlap 0.9 bulk wall
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4, bins = 72 29 1
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) command delete_atoms, occasional
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/2d
+ bin: standard
+ (2) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/2d/newton
+ bin: standard
+Deleted 0 atoms, new total = 2775
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+neigh_modify exclude group wall wall
+
+velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable NperBox equal 8.0
+
+#calculate box sizes
+variable boxSide equal sqrt(${NperBox}/${dens})
+variable boxSide equal sqrt(8/${dens})
+variable boxSide equal sqrt(8/0.8)
+variable nX equal round(lx/${boxSide})
+variable nX equal round(lx/3.16227766016838)
+variable nY equal round(ly/${boxSide})
+variable nY equal round(ly/3.16227766016838)
+variable dX equal lx/${nX}
+variable dX equal lx/32
+variable dY equal ly/${nY}
+variable dY equal ly/13
+
+#temperature of fluid (excluding wall)
+compute myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+compute myTp bulk temp/profile 1 1 0 xy 32 ${nY}
+compute myTp bulk temp/profile 1 1 0 xy 32 13
+
+#thermo setup
+thermo ${thermo_rate}
+thermo 10
+thermo_style custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump 56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify 55 sort id
+# dump_modify 56 sort id
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4, bins = 72 29 1
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/2d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
+Step c_myT c_myTp TotEng Press
+ 0 2 2.0555109 0.77892922 7.3417096
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 2775 atoms
+
+314.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 9.537e-07 | | |100.00
+
+Nlocal: 2775 ave 2775 max 2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 510 ave 510 max 510 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 26406 ave 26406 max 26406 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 26406
+Ave neighs/atom = 9.51568
+Neighbor list builds = 0
+Dangerous builds = 0
+# undump 55
+# undump 56
+
+#####################################################################
+#equilibrate without GD
+
+fix nvt bulk nvt temp $T $T ${tdamp}
+fix nvt bulk nvt temp 2 $T ${tdamp}
+fix nvt bulk nvt temp 2 2 ${tdamp}
+fix nvt bulk nvt temp 2 2 0.1
+fix_modify nvt temp myTp
+WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395)
+fix 2 bulk enforce2d
+
+run ${equil}
+run 1000
+Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
+Step c_myT c_myTp TotEng Press
+ 0 2 2.0555109 0.77892922 7.3417096
+ 10 1.9173594 1.9390034 0.77876976 7.6702228
+ 20 1.7033394 1.6974676 0.77977799 8.5614784
+ 30 1.5026161 1.4723993 0.78456655 9.4308258
+ 40 1.4880481 1.4591602 0.79486693 9.6134304
+ 50 1.6192437 1.6150635 0.81109069 9.2592835
+ 60 1.7404087 1.7583444 0.82955456 8.952392
+ 70 1.7757591 1.8006606 0.8452778 8.9717917
+ 80 1.7573847 1.7813629 0.85769389 9.1936368
+ 90 1.7491183 1.7726908 0.86882429 9.3712357
+ 100 1.7798944 1.8079583 0.88029084 9.3871755
+ 110 1.8440582 1.8793133 0.89259397 9.2582848
+ 120 1.9191606 1.9673434 0.90533438 9.0680574
+ 130 1.9883299 2.0484299 0.91755461 8.88117
+ 140 2.0463366 2.1111872 0.92818114 8.7184178
+ 150 2.0953769 2.167849 0.93639789 8.5713408
+ 160 2.1442147 2.2216228 0.94145082 8.4082835
+ 170 2.1797848 2.2631458 0.94246877 8.2767903
+ 180 2.1863476 2.2700986 0.93873326 8.2311689
+ 190 2.1832866 2.2710551 0.93003012 8.1959062
+ 200 2.1937154 2.2868403 0.91642537 8.0842007
+ 210 2.2022708 2.2915142 0.89824533 7.9575312
+ 220 2.1884715 2.2770564 0.87677613 7.9000591
+ 230 2.1671124 2.2496063 0.85409501 7.8673156
+ 240 2.1560417 2.2379998 0.83167878 7.8003228
+ 250 2.1421449 2.2240624 0.81004723 7.7491508
+ 260 2.1172164 2.1971044 0.78931978 7.7457415
+ 270 2.0856847 2.1672998 0.76956352 7.7719788
+ 280 2.0670685 2.1449303 0.75073364 7.7524614
+ 290 2.0639481 2.1428374 0.73258016 7.6727716
+ 300 2.055776 2.1361719 0.7147669 7.6095248
+ 310 2.038425 2.1209353 0.69722853 7.5797085
+ 320 2.0203023 2.1066031 0.68006634 7.5521081
+ 330 2.0118478 2.1039797 0.66330302 7.4877535
+ 340 2.0159442 2.1096258 0.64673694 7.3761703
+ 350 2.0166408 2.1075061 0.63020017 7.2788
+ 360 2.0059407 2.0806316 0.61387618 7.2263941
+ 370 1.9964281 2.0642074 0.59814148 7.1728041
+ 380 1.9918446 2.0567527 0.58303017 7.101597
+ 390 1.992835 2.0548138 0.56852431 7.0084774
+ 400 2.0012934 2.0615016 0.55438401 6.8865948
+ 410 2.0084291 2.073418 0.54034073 6.7697478
+ 420 2.007464 2.0786717 0.52617041 6.6849032
+ 430 1.9983712 2.0704366 0.51188183 6.6323103
+ 440 1.9884651 2.0588515 0.49765394 6.5868356
+ 450 1.982221 2.0467396 0.4837102 6.5311681
+ 460 1.9738673 2.031238 0.47021649 6.4882783
+ 470 1.9574246 2.0060447 0.45740021 6.4814923
+ 480 1.9361065 1.9734507 0.44557947 6.4995199
+ 490 1.9251024 1.9562469 0.43506067 6.4858343
+ 500 1.9279545 1.9572145 0.42577835 6.4274765
+ 510 1.9267504 1.9570246 0.41755013 6.3927027
+ 520 1.9093405 1.9393872 0.41031829 6.4281888
+ 530 1.8820555 1.9060756 0.40432569 6.5099401
+ 540 1.86537 1.8912682 0.3999087 6.55843
+ 550 1.8694252 1.9043192 0.39717519 6.5337875
+ 560 1.8835224 1.9294105 0.39589322 6.4760141
+ 570 1.8898719 1.9462433 0.39573596 6.4520041
+ 580 1.8887698 1.9472764 0.39649878 6.4602989
+ 590 1.8945125 1.9550624 0.39810844 6.4470226
+ 600 1.9106571 1.9735939 0.40045321 6.3971026
+ 610 1.9273243 1.98509 0.40330026 6.3474421
+ 620 1.9351802 1.9888986 0.4064498 6.3340566
+ 630 1.9337889 1.9846794 0.40981479 6.3610556
+ 640 1.9257018 1.9757153 0.4134641 6.4184721
+ 650 1.9204429 1.9718256 0.41750942 6.4679594
+ 660 1.9220449 1.9701963 0.42202455 6.4919724
+ 670 1.9230578 1.9707406 0.4270412 6.5178484
+ 680 1.9204554 1.9740485 0.43255127 6.5572507
+ 690 1.9201811 1.9762854 0.43847123 6.5869126
+ 700 1.9271511 1.9867455 0.44474356 6.5882669
+ 710 1.9418851 2.0042477 0.45120727 6.558573
+ 720 1.9544547 2.0186724 0.4576061 6.5338329
+ 730 1.9687971 2.0326169 0.46367507 6.4988775
+ 740 1.9830308 2.0466267 0.46920367 6.4618136
+ 750 1.9936981 2.0526606 0.47397868 6.4367349
+ 760 2.0008431 2.0535449 0.47786748 6.4249001
+ 770 1.9982133 2.0483219 0.48085757 6.4504786
+ 780 1.9841544 2.0311693 0.48306488 6.5200512
+ 790 1.9683122 2.0158738 0.48475632 6.5959263
+ 800 1.9604618 2.003224 0.48619405 6.6392559
+ 810 1.9629155 2.0075077 0.48756075 6.6406486
+ 820 1.9683056 2.0110554 0.48883443 6.6269424
+ 830 1.975409 2.0189161 0.48995399 6.6030215
+ 840 1.9897264 2.035016 0.4907852 6.5485575
+ 850 2.0094338 2.0555358 0.49104505 6.4719926
+ 860 2.0217589 2.0643603 0.49040437 6.4233305
+ 870 2.0147718 2.0641627 0.48866908 6.4491964
+ 880 1.9883859 2.0324092 0.48592007 6.5488061
+ 890 1.9625853 2.0028776 0.48263002 6.6452734
+ 900 1.9520401 1.9889124 0.47925524 6.6808078
+ 910 1.9559583 1.9952984 0.47597346 6.6573059
+ 920 1.9657244 2.0083503 0.47268726 6.6073704
+ 930 1.969288 2.0152339 0.4692054 6.5780416
+ 940 1.9652206 2.0116384 0.4654438 6.5769812
+ 950 1.9567495 1.9960693 0.46147541 6.5942022
+ 960 1.9418452 1.980858 0.45753557 6.6369454
+ 970 1.9247196 1.9585585 0.45390337 6.6888821
+ 980 1.9128262 1.9481721 0.45090045 6.7198221
+ 990 1.9167211 1.9451096 0.44869731 6.6912394
+ 1000 1.935529 1.9662384 0.44728238 6.6079829
+Loop time of 1.307 on 1 procs for 1000 steps with 2775 atoms
+
+Performance: 66105.601 tau/day, 765.111 timesteps/s
+98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.7676 | 0.7676 | 0.7676 | 0.0 | 58.73
+Neigh | 0.088947 | 0.088947 | 0.088947 | 0.0 | 6.81
+Comm | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.72
+Output | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.50
+Modify | 0.39755 | 0.39755 | 0.39755 | 0.0 | 30.42
+Other | | 0.02394 | | | 1.83
+
+Nlocal: 2775 ave 2775 max 2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 527 ave 527 max 527 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 24332 ave 24332 max 24332 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24332
+Ave neighs/atom = 8.76829
+Neighbor list builds = 38
+Dangerous builds = 0
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable Vadd equal $J*lx*ly/count(bulk)
+variable Vadd equal 0.1*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity bulk zero linear
+velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
+
+fix GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify GD energy yes
+
+run ${stabil}
+run 1000
+Per MPI rank memory allocation (min/avg/max) = 3.166 | 3.166 | 3.166 Mbytes
+Step c_myT c_myTp TotEng Press
+ 1000 1.9466974 1.9662384 0.45804438 6.615449
+ 1010 1.9605467 1.9815754 0.45717241 6.5545496
+ 1020 1.9560139 1.9823875 0.45660431 6.5672421
+ 1030 1.9348326 1.9691606 0.45633148 6.6463667
+ 1040 1.9167809 1.9449522 0.45657707 6.7139486
+ 1050 1.9193541 1.943342 0.45767968 6.7014054
+ 1060 1.9410751 1.9720491 0.45967742 6.6150379
+ 1070 1.9658493 1.9964883 0.46221539 6.5178418
+ 1080 1.9767205 2.0074304 0.46491236 6.4768594
+ 1090 1.9714544 2.0003054 0.46759126 6.5026957
+ 1100 1.9647035 1.9927455 0.4703109 6.5400181
+ 1110 1.9657667 1.9959656 0.47317481 6.5519094
+ 1120 1.9706062 1.9980802 0.476185 6.5512675
+ 1130 1.9747655 2.0062292 0.47932281 6.554091
+ 1140 1.9761245 2.0075076 0.48248327 6.5670381
+ 1150 1.9744197 2.0073027 0.48562483 6.5914441
+ 1160 1.9722698 2.0046687 0.48874207 6.6165575
+ 1170 1.9692145 2.0013845 0.49187442 6.6438115
+ 1180 1.9665609 1.9970724 0.49508053 6.6693821
+ 1190 1.9625031 1.9908427 0.49843816 6.7002606
+ 1200 1.960528 1.993084 0.50203044 6.7237076
+ 1210 1.9649156 1.9981485 0.50587066 6.7217755
+ 1220 1.9788059 2.0134511 0.50987442 6.6833452
+ 1230 1.9952283 2.0343101 0.51379781 6.6340278
+ 1240 2.0039391 2.0494196 0.51730872 6.6129751
+ 1250 2.0019006 2.0526773 0.52014603 6.6320217
+ 1260 1.9974025 2.0528914 0.52221385 6.6601786
+ 1270 1.9953949 2.0561121 0.5234754 6.6796142
+ 1280 1.9893864 2.0470375 0.5238632 6.7140134
+ 1290 1.9694951 2.019253 0.5235093 6.798442
+ 1300 1.9473901 1.9965919 0.52280384 6.8863369
+ 1310 1.9511151 2.006161 0.52203882 6.8700917
+ 1320 1.979341 2.0388959 0.52106938 6.7529595
+ 1330 2.0073235 2.0720045 0.51935291 6.6297731
+ 1340 2.0202482 2.0841419 0.51624273 6.55803
+ 1350 2.0177489 2.0669046 0.51142591 6.5401753
+ 1360 2.0069274 2.04717 0.50505824 6.5506533
+ 1370 1.994854 2.0311383 0.49743042 6.5633001
+ 1380 1.9793176 2.0077184 0.48890503 6.5859072
+ 1390 1.9580907 1.9839831 0.48004316 6.6288992
+ 1400 1.9415542 1.9594192 0.47143599 6.6534105
+ 1410 1.9405188 1.9591825 0.46353105 6.620549
+ 1420 1.9504784 1.9730647 0.45640199 6.5471784
+ 1430 1.9594158 1.9819854 0.44995052 6.4802874
+ 1440 1.9615108 1.9863792 0.44406411 6.44391
+ 1450 1.9544127 1.9806249 0.43873409 6.4484818
+ 1460 1.9384927 1.9614953 0.43408605 6.4905259
+ 1470 1.9214711 1.9425515 0.43035972 6.5390434
+ 1480 1.9170761 1.9300809 0.42775046 6.5409502
+ 1490 1.9242904 1.9385731 0.42631007 6.5005057
+ 1500 1.9307133 1.9446119 0.4258836 6.4660754
+ 1510 1.9303576 1.9435389 0.42633976 6.4616415
+ 1520 1.9248382 1.9408306 0.42765441 6.4832059
+ 1530 1.9120794 1.9278123 0.42986958 6.5380951
+ 1540 1.899122 1.9125029 0.4331459 6.5987181
+ 1550 1.9030956 1.9187821 0.43765067 6.6012019
+ 1560 1.9182961 1.9453782 0.44330842 6.5674222
+ 1570 1.9272863 1.9613129 0.44971962 6.5619794
+ 1580 1.931679 1.9698134 0.45643436 6.5780809
+ 1590 1.9336692 1.9728684 0.46314752 6.6035675
+ 1600 1.938895 1.9823104 0.46964519 6.6138411
+ 1610 1.9510838 1.9937914 0.47568807 6.5916989
+ 1620 1.9685387 2.0087314 0.48102339 6.5424432
+ 1630 1.9894416 2.0295715 0.48539861 6.4757743
+ 1640 1.9982699 2.0426949 0.48860411 6.4512418
+ 1650 1.9901677 2.0363837 0.49062424 6.4879985
+ 1660 1.9814216 2.0291326 0.49172203 6.5248034
+ 1670 1.9812111 2.0293629 0.49218297 6.5253876
+ 1680 1.9903906 2.0408376 0.49211747 6.4852787
+ 1690 2.0015983 2.0538843 0.4914581 6.4325081
+ 1700 2.009727 2.0503407 0.49011163 6.3878577
+ 1710 2.0167822 2.0531002 0.4881688 6.3477054
+ 1720 2.0189021 2.0445033 0.48564798 6.3273063
+ 1730 2.0129713 2.0354734 0.48270666 6.3385541
+ 1740 2.0048763 2.0199836 0.47950943 6.3587586
+ 1750 1.9994843 2.0085942 0.47624908 6.3694119
+ 1760 1.9940025 2.0072098 0.47305283 6.3816295
+ 1770 1.9817431 1.9974066 0.46994486 6.4224295
+ 1780 1.965171 1.9805421 0.4670779 6.4832371
+ 1790 1.9474078 1.9662605 0.46466823 6.5516524
+ 1800 1.9286009 1.9507751 0.46292015 6.6263366
+ 1810 1.9168087 1.9437961 0.46199899 6.6759834
+ 1820 1.9107555 1.9306323 0.46204129 6.7029857
+ 1830 1.9135569 1.930819 0.46316484 6.6949737
+ 1840 1.9345342 1.9553413 0.46532704 6.6178988
+ 1850 1.9630349 1.9929548 0.46822932 6.5137866
+ 1860 1.9820746 2.0188839 0.47135068 6.4489028
+ 1870 1.9834959 2.0217145 0.47427805 6.4552721
+ 1880 1.9731564 2.0120293 0.47692755 6.5100251
+ 1890 1.9653605 2.0070624 0.47943307 6.5594235
+ 1900 1.9630631 2.0095488 0.48192185 6.5912876
+ 1910 1.9556778 2.0035006 0.48443107 6.6437189
+ 1920 1.9408788 1.9828296 0.48710124 6.7228731
+ 1930 1.9292393 1.9732376 0.49025327 6.7880112
+ 1940 1.9263081 1.9708942 0.49416086 6.8162477
+ 1950 1.9358375 1.976323 0.49899895 6.7946964
+ 1960 1.9520543 1.9936542 0.50485961 6.7467481
+ 1970 1.9709064 2.0108957 0.51165586 6.6909455
+ 1980 1.9940026 2.0375428 0.51918913 6.6250463
+ 1990 2.0171261 2.0646948 0.52705638 6.5649879
+ 2000 2.0302713 2.0802515 0.53472229 6.5470853
+Loop time of 1.34877 on 1 procs for 1000 steps with 2775 atoms
+
+Performance: 64058.154 tau/day, 741.414 timesteps/s
+98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.77091 | 0.77091 | 0.77091 | 0.0 | 57.16
+Neigh | 0.085835 | 0.085835 | 0.085835 | 0.0 | 6.36
+Comm | 0.0093472 | 0.0093472 | 0.0093472 | 0.0 | 0.69
+Output | 0.019047 | 0.019047 | 0.019047 | 0.0 | 1.41
+Modify | 0.43949 | 0.43949 | 0.43949 | 0.0 | 32.58
+Other | | 0.02415 | | | 1.79
+
+Nlocal: 2775 ave 2775 max 2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 530 ave 530 max 530 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 24404 ave 24404 max 24404 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24404
+Ave neighs/atom = 8.79423
+Neighbor list builds = 36
+Dangerous builds = 0
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable Fapp equal f_GD[1]
+compute vxBulk bulk reduce sum vx
+compute vyBulk bulk reduce sum vy
+variable invVol equal 1.0/(lx*ly)
+variable jx equal c_vxBulk*${invVol}
+variable jx equal c_vxBulk*0.00025
+variable jy equal c_vyBulk*${invVol}
+variable jy equal c_vyBulk*0.00025
+variable curr_step equal step
+variable p_Fapp format Fapp %.3f
+variable p_jx format jx %.5g
+variable p_jy format jy %.5g
+fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy"
+fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite
+fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable dYnew equal ${dY}/10
+variable dYnew equal 3.07692307692308/10
+compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe
+compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe
+fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite
+fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify 7 sort id
+
+run ${run}
+run 2000
+Per MPI rank memory allocation (min/avg/max) = 5.174 | 5.174 | 5.174 Mbytes
+Step c_myT c_myTp TotEng Press
+ 2000 2.0302713 2.0802515 0.53472229 6.5470853
+ 2010 2.0303419 2.0806129 0.54177821 6.5808527
+ 2020 2.0245167 2.0792991 0.54803523 6.6381758
+ 2030 2.0169072 2.065404 0.55345227 6.7008962
+ 2040 2.0052526 2.0513817 0.55818432 6.7755868
+ 2050 1.9953625 2.0366564 0.56245299 6.8382569
+ 2060 2.0003667 2.0462109 0.56649798 6.8390557
+ 2070 2.0238288 2.0834553 0.57023651 6.7637821
+ 2080 2.045765 2.1173867 0.5730944 6.6861321
+ 2090 2.0563925 2.1370313 0.57430831 6.6422581
+ 2100 2.0620437 2.1480293 0.57319824 6.6080678
+ 2110 2.0584437 2.1473173 0.56913597 6.5969671
+ 2120 2.0532825 2.1393006 0.56154606 6.5799417
+ 2130 2.0450143 2.1234905 0.55009479 6.5616931
+ 2140 2.0229537 2.1004507 0.53511912 6.5854627
+ 2150 1.9832556 2.0554119 0.51812599 6.6700591
+ 2160 1.9444027 2.0110758 0.50163049 6.7534263
+ 2170 1.9267473 1.9904528 0.48759542 6.76469
+ 2180 1.9262232 1.9809353 0.47662199 6.7188048
+ 2190 1.9359331 1.9854626 0.46836289 6.6406985
+ 2200 1.9530728 1.9971865 0.4620366 6.5409943
+ 2210 1.9657099 2.0056761 0.45692542 6.4639397
+ 2220 1.9661008 2.0046161 0.45253504 6.4388081
+ 2230 1.9574696 1.9947839 0.44864257 6.4528687
+ 2240 1.9522284 1.9922663 0.44518111 6.4584458
+ 2250 1.9518203 1.9950044 0.44206844 6.4491722
+ 2260 1.9527908 1.9989603 0.4391804 6.4377912
+ 2270 1.9452231 1.9932538 0.43643529 6.4607516
+ 2280 1.9249341 1.9759145 0.43392742 6.5320897
+ 2290 1.9087464 1.960985 0.43186869 6.5875176
+ 2300 1.9103289 1.964731 0.43039882 6.5765021
+ 2310 1.9182062 1.9783814 0.4294628 6.5434488
+ 2320 1.9204281 1.9796609 0.42889381 6.5351629
+ 2330 1.916279 1.9720659 0.42866391 6.5562619
+ 2340 1.9062866 1.9587628 0.42890166 6.6033936
+ 2350 1.9024117 1.9566812 0.42979475 6.6297969
+ 2360 1.908153 1.960687 0.43141898 6.6215148
+ 2370 1.9115944 1.9663337 0.43376668 6.6236491
+ 2380 1.9086193 1.9637867 0.4367911 6.6529568
+ 2390 1.9039907 1.9610268 0.44053991 6.6926343
+ 2400 1.9034944 1.9609406 0.44508818 6.7193441
+ 2410 1.9151521 1.9753641 0.4504458 6.7015957
+ 2420 1.9314517 1.9925924 0.45644382 6.6669864
+ 2430 1.9433933 2.0062001 0.46277215 6.6481527
+ 2440 1.9504631 2.0087015 0.46917209 6.6475757
+ 2450 1.9550092 2.0094957 0.47550077 6.6556459
+ 2460 1.9609689 2.0147997 0.48170141 6.6568282
+ 2470 1.9730726 2.0328127 0.48763131 6.6337545
+ 2480 1.9838562 2.0466643 0.49303443 6.6143423
+ 2490 1.9862031 2.0473388 0.49767532 6.6245587
+ 2500 1.9817565 2.0455432 0.50152131 6.6573893
+ 2510 1.9785788 2.0423176 0.50460561 6.6808042
+ 2520 1.9823006 2.0505106 0.50696374 6.6726698
+ 2530 1.9907178 2.0553736 0.50852885 6.6402082
+ 2540 2.0005205 2.0690408 0.50919421 6.5966469
+ 2550 2.0079727 2.0809816 0.50872954 6.5568419
+ 2560 2.0133128 2.096271 0.50682742 6.5199915
+ 2570 2.0141298 2.0990846 0.50314491 6.4951991
+ 2580 2.0048768 2.0874319 0.49750096 6.5025454
+ 2590 1.9876498 2.0638834 0.4900201 6.5333038
+ 2600 1.9720479 2.0474479 0.48105263 6.5527157
+ 2610 1.9596324 2.0355764 0.4710001 6.5547867
+ 2620 1.9439039 2.0106405 0.46046644 6.5646889
+ 2630 1.9321714 1.9924346 0.45021207 6.5589454
+ 2640 1.9349378 1.9923889 0.44082833 6.5012762
+ 2650 1.9448459 2.0069955 0.43251999 6.4228945
+ 2660 1.9446852 2.0050346 0.42525857 6.3921645
+ 2670 1.9325594 1.9884937 0.41913362 6.4169726
+ 2680 1.9121687 1.9606084 0.41434428 6.4821267
+ 2690 1.8923613 1.9339385 0.41105831 6.5517615
+ 2700 1.8807238 1.9191801 0.40933203 6.5949447
+ 2710 1.8797367 1.918758 0.40906826 6.6001309
+ 2720 1.8852961 1.9225996 0.41005611 6.58191
+ 2730 1.8937478 1.9357751 0.41204348 6.5541946
+ 2740 1.9019279 1.9449374 0.41476104 6.5278575
+ 2750 1.9134396 1.9614415 0.41800066 6.4890769
+ 2760 1.9339551 1.9913779 0.42150554 6.4159805
+ 2770 1.9597826 2.0220988 0.42487614 6.3232273
+ 2780 1.9753466 2.0414907 0.42771704 6.2715489
+ 2790 1.9720423 2.0402016 0.42976012 6.2949288
+ 2800 1.9512893 2.0172711 0.43109201 6.3878056
+ 2810 1.9232302 1.9870212 0.4320928 6.5101822
+ 2820 1.9026913 1.959286 0.43326424 6.6024967
+ 2830 1.9033802 1.9621601 0.43500785 6.6114274
+ 2840 1.9214292 1.9833838 0.43733454 6.5508757
+ 2850 1.9440563 2.0087358 0.43995473 6.4713496
+ 2860 1.9589136 2.0211107 0.44250821 6.4232961
+ 2870 1.9588429 2.022232 0.44477492 6.4355861
+ 2880 1.9456751 2.0009513 0.44676532 6.5021746
+ 2890 1.9269155 1.9782929 0.44877858 6.5926531
+ 2900 1.9125262 1.9554653 0.45121196 6.6657808
+ 2910 1.9187855 1.9572583 0.45438665 6.6589954
+ 2920 1.9416112 1.9784518 0.45839212 6.5888253
+ 2930 1.9613579 1.9975032 0.46305788 6.5317424
+ 2940 1.9711529 2.0102501 0.46812715 6.5148943
+ 2950 1.9707865 2.0133283 0.47345305 6.5389543
+ 2960 1.9732526 2.0170219 0.47898306 6.5537092
+ 2970 1.9871126 2.0282309 0.48465048 6.5273492
+ 2980 1.9953449 2.0404164 0.49032615 6.5227325
+ 2990 1.9909136 2.037246 0.49581423 6.5664662
+ 3000 1.9872474 2.0307896 0.5011051 6.6060698
+ 3010 1.9944885 2.0457308 0.5062755 6.6031811
+ 3020 2.0103461 2.0599491 0.51116655 6.5654871
+ 3030 2.0240275 2.077342 0.5154921 6.5358852
+ 3040 2.0205953 2.0704954 0.51898871 6.5708937
+ 3050 2.0032184 2.0463036 0.52167438 6.657741
+ 3060 1.9889341 2.0265284 0.52385964 6.7329171
+ 3070 1.9795143 2.0201081 0.52588914 6.7881407
+ 3080 1.9713362 2.0123964 0.52797238 6.8362858
+ 3090 1.9692592 2.0106467 0.53025538 6.8616268
+ 3100 1.9722487 2.0259566 0.53277635 6.8689898
+ 3110 1.9703322 2.0314028 0.53541462 6.895271
+ 3120 1.9594359 2.0217586 0.53808512 6.954362
+ 3130 1.9524729 2.0148628 0.5409094 6.9965233
+ 3140 1.9630381 2.0260807 0.54400259 6.968082
+ 3150 1.9902598 2.0549364 0.54720142 6.8698796
+ 3160 2.029715 2.0923999 0.54995378 6.7193678
+ 3170 2.0581544 2.1137995 0.55150021 6.6053728
+ 3180 2.0590739 2.1156535 0.55123668 6.5919337
+ 3190 2.0400682 2.0904721 0.54894762 6.6505757
+ 3200 2.0211594 2.0682597 0.54484887 6.7046468
+ 3210 2.012712 2.0573114 0.53922056 6.7130909
+ 3220 2.0102377 2.0554701 0.53219251 6.6919068
+ 3230 2.0017671 2.0505068 0.52386898 6.6867054
+ 3240 1.9854941 2.0308454 0.51458791 6.7051085
+ 3250 1.9767009 2.0187664 0.50486784 6.6916859
+ 3260 1.9771733 2.0186148 0.49510721 6.6424305
+ 3270 1.974003 2.0136039 0.48556818 6.6078903
+ 3280 1.9627665 1.9989122 0.47654147 6.6067904
+ 3290 1.9491247 1.9826247 0.46834865 6.6186709
+ 3300 1.9414093 1.9724941 0.4612122 6.6119543
+ 3310 1.9433901 1.9715482 0.45518879 6.570612
+ 3320 1.9518837 1.9872717 0.45010165 6.5057947
+ 3330 1.9603874 1.9957995 0.44566728 6.4428221
+ 3340 1.9615962 1.9945224 0.44167201 6.4099339
+ 3350 1.955918 1.9882866 0.4380303 6.4070811
+ 3360 1.9463445 1.9763654 0.43480086 6.4241178
+ 3370 1.9411187 1.9683081 0.4320639 6.4296577
+ 3380 1.9407224 1.9580074 0.42991627 6.4210217
+ 3390 1.9402479 1.9530447 0.42850635 6.4170536
+ 3400 1.9451337 1.9555771 0.42787382 6.3990336
+ 3410 1.9475586 1.9612432 0.42797178 6.3953251
+ 3420 1.9434927 1.960532 0.4286887 6.4210681
+ 3430 1.9339054 1.9516935 0.43003682 6.4707071
+ 3440 1.9234014 1.9464343 0.43214965 6.5248205
+ 3450 1.9191846 1.9444777 0.43516361 6.5558451
+ 3460 1.923218 1.9594606 0.43915611 6.5549213
+ 3470 1.9328953 1.9792053 0.44397878 6.5327637
+ 3480 1.9466227 1.9997841 0.44940599 6.4954965
+ 3490 1.9672374 2.0323219 0.45511091 6.4358811
+ 3500 1.9799622 2.0479841 0.46061029 6.4100217
+ 3510 1.97942 2.0493411 0.46551964 6.4368108
+ 3520 1.9725674 2.0389602 0.46976379 6.4892049
+ 3530 1.9716429 2.0389798 0.47344292 6.5200899
+ 3540 1.9789254 2.0486162 0.47659268 6.5198212
+ 3550 1.9872455 2.0577517 0.47908145 6.5144586
+ 3560 1.9808834 2.0545963 0.48076562 6.5633282
+ 3570 1.9637165 2.0335394 0.4816783 6.6519124
+ 3580 1.9407948 2.0067763 0.48212406 6.7605224
+ 3590 1.9226532 1.9825887 0.482523 6.8486041
+ 3600 1.9135067 1.9700999 0.48328349 6.8977859
+ 3610 1.9157516 1.9720028 0.48470695 6.8977759
+ 3620 1.9328644 2.0001154 0.48688778 6.8361569
+ 3630 1.9568208 2.0243053 0.48963934 6.7442107
+ 3640 1.9824587 2.0569223 0.49259174 6.6452535
+ 3650 1.9934906 2.0686357 0.49529039 6.6020218
+ 3660 1.9996281 2.0747054 0.49732231 6.5808905
+ 3670 2.0038801 2.0772777 0.49838834 6.5691351
+ 3680 1.9941342 2.0712365 0.49826732 6.6088108
+ 3690 1.9762631 2.0486045 0.49689109 6.6739003
+ 3700 1.9667284 2.034939 0.49438991 6.7010266
+ 3710 1.9615089 2.0168112 0.49093736 6.7040385
+ 3720 1.9613068 2.014749 0.48673789 6.6813041
+ 3730 1.9731234 2.0290151 0.48175562 6.6096756
+ 3740 1.9829764 2.0461907 0.47575174 6.5424752
+ 3750 1.9792839 2.0454423 0.4685271 6.5237752
+ 3760 1.9599692 2.0287015 0.46022485 6.5616271
+ 3770 1.935975 2.0000948 0.45138017 6.6136471
+ 3780 1.9236713 1.9834802 0.44262437 6.6187463
+ 3790 1.9268004 1.9875324 0.43430113 6.5632772
+ 3800 1.932601 1.9872595 0.42649564 6.4984765
+ 3810 1.9322506 1.9814946 0.41928856 6.4617054
+ 3820 1.9245737 1.9712821 0.4128224 6.461378
+ 3830 1.9148568 1.9555602 0.40721003 6.4774474
+ 3840 1.9049961 1.9457058 0.4026118 6.5029211
+ 3850 1.8915137 1.9265199 0.39914962 6.5483592
+ 3860 1.8784768 1.9058055 0.39700153 6.5962113
+ 3870 1.8755236 1.9045158 0.39632769 6.6079033
+ 3880 1.8841415 1.9140314 0.39710038 6.5777071
+ 3890 1.8958027 1.9331148 0.39918951 6.5359786
+ 3900 1.9064085 1.948805 0.40238576 6.4998591
+ 3910 1.9185092 1.9675732 0.40647523 6.4610682
+ 3920 1.9342595 1.9933225 0.41115392 6.4122308
+ 3930 1.9482664 2.007614 0.41603495 6.373684
+ 3940 1.9557759 2.0161573 0.42084462 6.3636707
+ 3950 1.9573687 2.016612 0.42540421 6.3804123
+ 3960 1.9486354 1.9998027 0.42974612 6.4404943
+ 3970 1.936214 1.980721 0.43412037 6.5176787
+ 3980 1.9274292 1.9595259 0.43885103 6.5846211
+ 3990 1.9233082 1.953436 0.44425085 6.6354275
+ 4000 1.9289165 1.9522097 0.45042645 6.6513836
+Loop time of 2.49114 on 1 procs for 2000 steps with 2775 atoms
+
+Performance: 69365.902 tau/day, 802.846 timesteps/s
+98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 57.23
+Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 6.22
+Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 0.69
+Output | 0.034183 | 0.034183 | 0.034183 | 0.0 | 1.37
+Modify | 0.81531 | 0.81531 | 0.81531 | 0.0 | 32.73
+Other | | 0.04374 | | | 1.76
+
+Nlocal: 2775 ave 2775 max 2775 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 517 ave 517 max 517 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 24366 ave 24366 max 24366 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 24366
+Ave neighs/atom = 8.78054
+Neighbor list builds = 72
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:05
diff --git a/examples/USER/flow_gauss/log.6Jul17.GD.g++.4 b/examples/USER/flow_gauss/log.6Jul17.GD.g++.4
new file mode 100644
index 0000000000..6171c0da5c
--- /dev/null
+++ b/examples/USER/flow_gauss/log.6Jul17.GD.g++.4
@@ -0,0 +1,909 @@
+LAMMPS (6 Jul 2017)
+ using 1 OpenMP thread(s) per MPI task
+#LAMMPS input script
+#in.GD
+#see README for details
+
+###############################################################################
+#initialize variables
+clear
+ using 1 OpenMP thread(s) per MPI task
+
+#frequency for outputting info (timesteps)
+variable dump_rate equal 50
+variable thermo_rate equal 10
+
+#equilibration time (timesteps)
+variable equil equal 1000
+
+#stabilization time (timesteps to reach steady-state)
+variable stabil equal 1000
+
+#data collection time (timesteps)
+variable run equal 2000
+
+#length of pipe
+variable L equal 30
+
+#width of pipe
+variable d equal 20
+
+#flux (mass/sigma*tau)
+variable J equal 0.1
+
+#simulation box dimensions
+variable Lx equal 100
+variable Ly equal 40
+
+#bulk fluid density
+variable dens equal 0.8
+
+#lattice spacing for wall atoms
+variable aWall equal 1.0 #1.7472
+
+#timestep
+variable ts equal 0.001
+
+#temperature
+variable T equal 2.0
+
+#thermostat damping constant
+variable tdamp equal ${ts}*100
+variable tdamp equal 0.001*100
+
+units lj
+dimension 2
+atom_style atomic
+
+
+###############################################################################
+#create box
+
+#create lattice with the spacing aWall
+variable rhoWall equal ${aWall}^(-2)
+variable rhoWall equal 1^(-2)
+lattice sq ${rhoWall}
+lattice sq 1
+Lattice spacing in x,y,z = 1 1 1
+
+#modify input dimensions to be multiples of aWall
+variable L1 equal round($L/${aWall})*${aWall}
+variable L1 equal round(30/${aWall})*${aWall}
+variable L1 equal round(30/1)*${aWall}
+variable L1 equal round(30/1)*1
+variable d1 equal round($d/${aWall})*${aWall}
+variable d1 equal round(20/${aWall})*${aWall}
+variable d1 equal round(20/1)*${aWall}
+variable d1 equal round(20/1)*1
+variable Ly1 equal round(${Ly}/${aWall})*${aWall}
+variable Ly1 equal round(40/${aWall})*${aWall}
+variable Ly1 equal round(40/1)*${aWall}
+variable Ly1 equal round(40/1)*1
+variable Lx1 equal round(${Lx}/${aWall})*${aWall}
+variable Lx1 equal round(100/${aWall})*${aWall}
+variable Lx1 equal round(100/1)*${aWall}
+variable Lx1 equal round(100/1)*1
+
+#create simulation box
+variable lx2 equal ${Lx1}/2
+variable lx2 equal 100/2
+variable ly2 equal ${Ly1}/2
+variable ly2 equal 40/2
+region simbox block -${lx2} ${lx2} -${ly2} ${ly2} 0 0.1 units box
+region simbox block -50 ${lx2} -${ly2} ${ly2} 0 0.1 units box
+region simbox block -50 50 -${ly2} ${ly2} 0 0.1 units box
+region simbox block -50 50 -20 ${ly2} 0 0.1 units box
+region simbox block -50 50 -20 20 0 0.1 units box
+create_box 2 simbox
+Created orthogonal box = (-50 -20 0) to (50 20 0.1)
+ 4 by 1 by 1 MPI processor grid
+
+#####################################################################
+#set up potential
+
+mass 1 1.0 #fluid atoms
+mass 2 1.0 #wall atoms
+
+pair_style lj/cut 2.5
+pair_modify shift yes
+pair_coeff 1 1 1.0 1.0 2.5
+pair_coeff 1 2 1.0 1.0 1.12246
+pair_coeff 2 2 0.0 0.0
+
+neigh_modify exclude type 2 2
+
+timestep ${ts}
+timestep 0.001
+
+#####################################################################
+#create atoms
+
+#create wall atoms everywhere
+create_atoms 2 box
+Created 4000 atoms
+
+#define region which is "walled off"
+variable dhalf equal ${d1}/2
+variable dhalf equal 20/2
+variable Lhalf equal ${L1}/2
+variable Lhalf equal 30/2
+region walltop block -${Lhalf} ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box
+region walltop block -15 ${Lhalf} ${dhalf} EDGE -0.1 0.1 units box
+region walltop block -15 15 ${dhalf} EDGE -0.1 0.1 units box
+region walltop block -15 15 10 EDGE -0.1 0.1 units box
+region wallbot block -${Lhalf} ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box
+region wallbot block -15 ${Lhalf} EDGE -${dhalf} -0.1 0.1 units box
+region wallbot block -15 15 EDGE -${dhalf} -0.1 0.1 units box
+region wallbot block -15 15 EDGE -10 -0.1 0.1 units box
+region outsidewall union 2 walltop wallbot side out
+
+#remove wall atoms outside wall region
+group outside region outsidewall
+3349 atoms in group outside
+delete_atoms group outside
+Deleted 3349 atoms, new total = 651
+
+#remove wall atoms that aren't on edge of wall region
+variable x1 equal ${Lhalf}-${aWall}
+variable x1 equal 15-${aWall}
+variable x1 equal 15-1
+variable y1 equal ${dhalf}+${aWall}
+variable y1 equal 10+${aWall}
+variable y1 equal 10+1
+region insideTop block -${x1} ${x1} ${y1} EDGE -0.1 0.1 units box
+region insideTop block -14 ${x1} ${y1} EDGE -0.1 0.1 units box
+region insideTop block -14 14 ${y1} EDGE -0.1 0.1 units box
+region insideTop block -14 14 11 EDGE -0.1 0.1 units box
+region insideBot block -${x1} ${x1} EDGE -${y1} -0.1 0.1 units box
+region insideBot block -14 ${x1} EDGE -${y1} -0.1 0.1 units box
+region insideBot block -14 14 EDGE -${y1} -0.1 0.1 units box
+region insideBot block -14 14 EDGE -11 -0.1 0.1 units box
+region insideWall union 2 insideTop insideBot
+group insideWall region insideWall
+551 atoms in group insideWall
+delete_atoms group insideWall
+Deleted 551 atoms, new total = 100
+
+#define new lattice, to give correct fluid density
+#y lattice const must be a multiple of aWall
+variable atrue equal ${dens}^(-1/2)
+variable atrue equal 0.8^(-1/2)
+variable ay equal round(${atrue}/${aWall})*${aWall}
+variable ay equal round(1.11803398874989/${aWall})*${aWall}
+variable ay equal round(1.11803398874989/1)*${aWall}
+variable ay equal round(1.11803398874989/1)*1
+
+#choose x lattice const to give correct density
+variable ax equal (${ay}*${dens})^(-1)
+variable ax equal (1*${dens})^(-1)
+variable ax equal (1*0.8)^(-1)
+
+#change Lx to be multiple of ax
+variable Lx1 equal round(${Lx}/${ax})*${ax}
+variable Lx1 equal round(100/${ax})*${ax}
+variable Lx1 equal round(100/1.25)*${ax}
+variable Lx1 equal round(100/1.25)*1.25
+variable lx2 equal ${Lx1}/2
+variable lx2 equal 100/2
+change_box all x final -${lx2} ${lx2} units box
+change_box all x final -50 ${lx2} units box
+change_box all x final -50 50 units box
+ orthogonal box = (-50 -20 0) to (50 20 0.1)
+
+#define new lattice
+lattice custom ${dens} a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+lattice custom 0.8 a1 ${ax} 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 ${ay} 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+lattice custom 0.8 a1 1.25 0.0 0.0 a2 0.0 1 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0
+Lattice spacing in x,y,z = 1.25 1 1
+
+#fill in rest of box with bulk particles
+variable delta equal 0.001
+variable Ldelt equal ${Lhalf}+${delta}
+variable Ldelt equal 15+${delta}
+variable Ldelt equal 15+0.001
+variable dDelt equal ${dhalf}-${delta}
+variable dDelt equal 10-${delta}
+variable dDelt equal 10-0.001
+region left block EDGE -${Ldelt} EDGE EDGE -0.1 0.1 units box
+region left block EDGE -15.001 EDGE EDGE -0.1 0.1 units box
+region right block ${Ldelt} EDGE EDGE EDGE -0.1 0.1 units box
+region right block 15.001 EDGE EDGE EDGE -0.1 0.1 units box
+region pipe block -${Ldelt} ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 ${Ldelt} -${dDelt} ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 15.001 -${dDelt} ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 15.001 -9.999 ${dDelt} -0.1 0.1 units box
+region pipe block -15.001 15.001 -9.999 9.999 -0.1 0.1 units box
+
+region bulk union 3 left pipe right
+create_atoms 1 region bulk
+Created 2675 atoms
+
+group bulk type 1
+2675 atoms in group bulk
+group wall type 2
+100 atoms in group wall
+
+#remove atoms that are too close to wall
+delete_atoms overlap 0.9 bulk wall
+Neighbor list info ...
+ update every 1 steps, delay 10 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4, bins = 72 29 1
+ 2 neighbor lists, perpetual/occasional/extra = 1 1 0
+ (1) command delete_atoms, occasional
+ attributes: full, newton on
+ pair build: full/bin/atomonly
+ stencil: full/bin/2d
+ bin: standard
+ (2) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/2d/newton
+ bin: standard
+Deleted 0 atoms, new total = 2775
+
+neighbor 0.3 bin
+neigh_modify delay 0 every 1 check yes
+neigh_modify exclude group wall wall
+
+velocity bulk create $T 78915 dist gaussian rot yes mom yes loop geom
+velocity bulk create 2 78915 dist gaussian rot yes mom yes loop geom
+
+#####################################################################
+#set up PUT
+#see Evans and Morriss, Phys. Rev. Lett. 56(20) 1986, p. 2172
+
+#average number of particles per box, Evans and Morriss used 2.0
+variable NperBox equal 8.0
+
+#calculate box sizes
+variable boxSide equal sqrt(${NperBox}/${dens})
+variable boxSide equal sqrt(8/${dens})
+variable boxSide equal sqrt(8/0.8)
+variable nX equal round(lx/${boxSide})
+variable nX equal round(lx/3.16227766016838)
+variable nY equal round(ly/${boxSide})
+variable nY equal round(ly/3.16227766016838)
+variable dX equal lx/${nX}
+variable dX equal lx/32
+variable dY equal ly/${nY}
+variable dY equal ly/13
+
+#temperature of fluid (excluding wall)
+compute myT bulk temp
+
+#profile-unbiased temperature of fluid
+compute myTp bulk temp/profile 1 1 0 xy ${nX} ${nY}
+compute myTp bulk temp/profile 1 1 0 xy 32 ${nY}
+compute myTp bulk temp/profile 1 1 0 xy 32 13
+
+#thermo setup
+thermo ${thermo_rate}
+thermo 10
+thermo_style custom step c_myT c_myTp etotal press
+
+#dump initial configuration
+# dump 55 all custom 1 all.init.lammpstrj id type x y z vx vy vz
+# dump 56 wall custom 1 wall.init.lammpstrj id type x y z
+# dump_modify 55 sort id
+# dump_modify 56 sort id
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 2.8
+ ghost atom cutoff = 2.8
+ binsize = 1.4, bins = 72 29 1
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair lj/cut, perpetual
+ attributes: half, newton on
+ pair build: half/bin/atomonly/newton
+ stencil: half/bin/2d/newton
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.067 | 3.068 | 3.07 Mbytes
+Step c_myT c_myTp TotEng Press
+ 0 2 2.0555109 0.77892922 7.3417096
+Loop time of 4.35114e-06 on 4 procs for 0 steps with 2775 atoms
+
+114.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0 | 0 | 0 | 0.0 | 0.00
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0 | 0 | 0 | 0.0 | 0.00
+Output | 0 | 0 | 0 | 0.0 | 0.00
+Modify | 0 | 0 | 0 | 0.0 | 0.00
+Other | | 4.351e-06 | | |100.00
+
+Nlocal: 693.75 ave 800 max 578 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 266.25 ave 325 max 198 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Neighs: 6601.5 ave 8000 max 5147 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 26406
+Ave neighs/atom = 9.51568
+Neighbor list builds = 0
+Dangerous builds = 0
+# undump 55
+# undump 56
+
+#####################################################################
+#equilibrate without GD
+
+fix nvt bulk nvt temp $T $T ${tdamp}
+fix nvt bulk nvt temp 2 $T ${tdamp}
+fix nvt bulk nvt temp 2 2 ${tdamp}
+fix nvt bulk nvt temp 2 2 0.1
+fix_modify nvt temp myTp
+WARNING: Temperature for fix modify is not for group all (../fix_nh.cpp:1395)
+fix 2 bulk enforce2d
+
+run ${equil}
+run 1000
+Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes
+Step c_myT c_myTp TotEng Press
+ 0 2 2.0555109 0.77892922 7.3417096
+ 10 1.9173594 1.9390034 0.77876976 7.6702228
+ 20 1.7033394 1.6974676 0.77977799 8.5614784
+ 30 1.5026161 1.4723993 0.78456655 9.4308258
+ 40 1.4880481 1.4591602 0.79486693 9.6134304
+ 50 1.6192437 1.6150635 0.81109069 9.2592835
+ 60 1.7404087 1.7583444 0.82955456 8.952392
+ 70 1.7757591 1.8006606 0.8452778 8.9717917
+ 80 1.7573847 1.7813629 0.85769389 9.1936368
+ 90 1.7491183 1.7726908 0.86882429 9.3712357
+ 100 1.7798944 1.8079583 0.88029084 9.3871755
+ 110 1.8440582 1.8793133 0.89259397 9.2582848
+ 120 1.9191606 1.9673434 0.90533438 9.0680574
+ 130 1.9883299 2.0484299 0.91755461 8.88117
+ 140 2.0463366 2.1111872 0.92818114 8.7184178
+ 150 2.0953769 2.167849 0.93639789 8.5713408
+ 160 2.1442147 2.2216228 0.94145082 8.4082835
+ 170 2.1797848 2.2631458 0.94246877 8.2767903
+ 180 2.1863476 2.2700986 0.93873326 8.2311689
+ 190 2.1832866 2.2710551 0.93003012 8.1959062
+ 200 2.1937154 2.2868403 0.91642537 8.0842007
+ 210 2.2022708 2.2915142 0.89824533 7.9575312
+ 220 2.1884715 2.2770564 0.87677613 7.9000591
+ 230 2.1671124 2.2496063 0.85409501 7.8673156
+ 240 2.1560417 2.2379998 0.83167878 7.8003228
+ 250 2.1421449 2.2240624 0.81004723 7.7491508
+ 260 2.1172164 2.1971044 0.78931978 7.7457415
+ 270 2.0856847 2.1672998 0.76956352 7.7719788
+ 280 2.0670685 2.1449303 0.75073364 7.7524614
+ 290 2.0639481 2.1428374 0.73258016 7.6727716
+ 300 2.055776 2.1361719 0.7147669 7.6095248
+ 310 2.038425 2.1209353 0.69722853 7.5797085
+ 320 2.0203023 2.1066031 0.68006634 7.5521081
+ 330 2.0118478 2.1039797 0.66330302 7.4877535
+ 340 2.0159442 2.1096258 0.64673694 7.3761703
+ 350 2.0166408 2.1075061 0.63020017 7.2788
+ 360 2.0059407 2.0806316 0.61387618 7.2263941
+ 370 1.9964281 2.0642074 0.59814148 7.1728041
+ 380 1.9918446 2.0567527 0.58303017 7.101597
+ 390 1.992835 2.0548138 0.56852431 7.0084774
+ 400 2.0012934 2.0615016 0.55438401 6.8865948
+ 410 2.0084291 2.073418 0.54034073 6.7697478
+ 420 2.007464 2.0786717 0.52617041 6.6849032
+ 430 1.9983712 2.0704366 0.51188183 6.6323103
+ 440 1.9884651 2.0588515 0.49765394 6.5868356
+ 450 1.982221 2.0467396 0.4837102 6.5311681
+ 460 1.9738673 2.031238 0.47021649 6.4882783
+ 470 1.9574246 2.0060447 0.45740021 6.4814923
+ 480 1.9361065 1.9734507 0.44557947 6.4995199
+ 490 1.9251024 1.9562469 0.43506067 6.4858343
+ 500 1.9279545 1.9572145 0.42577835 6.4274765
+ 510 1.9267504 1.9570246 0.41755013 6.3927027
+ 520 1.9093405 1.9393872 0.41031829 6.4281888
+ 530 1.8820555 1.9060756 0.40432569 6.5099401
+ 540 1.86537 1.8912682 0.3999087 6.55843
+ 550 1.8694252 1.9043192 0.39717519 6.5337875
+ 560 1.8835224 1.9294105 0.39589322 6.4760141
+ 570 1.8898719 1.9462433 0.39573596 6.4520041
+ 580 1.8887698 1.9472764 0.39649878 6.4602989
+ 590 1.8945125 1.9550624 0.39810844 6.4470226
+ 600 1.9106571 1.9735939 0.40045321 6.3971026
+ 610 1.9273243 1.98509 0.40330026 6.3474421
+ 620 1.9351802 1.9888986 0.4064498 6.3340566
+ 630 1.9337889 1.9846794 0.40981479 6.3610556
+ 640 1.9257018 1.9757153 0.4134641 6.4184721
+ 650 1.9204429 1.9718256 0.41750942 6.4679594
+ 660 1.9220449 1.9701963 0.42202455 6.4919724
+ 670 1.9230578 1.9707406 0.4270412 6.5178484
+ 680 1.9204554 1.9740485 0.43255127 6.5572507
+ 690 1.9201811 1.9762854 0.43847123 6.5869126
+ 700 1.9271511 1.9867455 0.44474356 6.5882669
+ 710 1.9418851 2.0042477 0.45120727 6.558573
+ 720 1.9544547 2.0186724 0.4576061 6.5338329
+ 730 1.9687971 2.0326169 0.46367507 6.4988775
+ 740 1.9830308 2.0466267 0.46920367 6.4618136
+ 750 1.9936981 2.0526606 0.47397868 6.4367349
+ 760 2.0008431 2.0535449 0.47786748 6.4249001
+ 770 1.9982133 2.0483219 0.48085757 6.4504786
+ 780 1.9841544 2.0311693 0.48306488 6.5200512
+ 790 1.9683122 2.0158738 0.48475632 6.5959263
+ 800 1.9604618 2.003224 0.48619405 6.6392559
+ 810 1.9629155 2.0075077 0.48756075 6.6406486
+ 820 1.9683056 2.0110554 0.48883443 6.6269424
+ 830 1.975409 2.0189161 0.48995399 6.6030215
+ 840 1.9897264 2.035016 0.4907852 6.5485575
+ 850 2.0094338 2.0555358 0.49104505 6.4719926
+ 860 2.0217589 2.0643603 0.49040437 6.4233305
+ 870 2.0147718 2.0641627 0.48866908 6.4491964
+ 880 1.9883859 2.0324092 0.48592007 6.5488061
+ 890 1.9625853 2.0028776 0.48263002 6.6452734
+ 900 1.9520401 1.9889124 0.47925524 6.6808078
+ 910 1.9559583 1.9952984 0.47597346 6.6573059
+ 920 1.9657244 2.0083503 0.47268726 6.6073704
+ 930 1.969288 2.0152339 0.4692054 6.5780416
+ 940 1.9652206 2.0116384 0.4654438 6.5769812
+ 950 1.9567495 1.9960693 0.46147541 6.5942022
+ 960 1.9418452 1.980858 0.45753557 6.6369454
+ 970 1.9247196 1.9585585 0.45390337 6.6888821
+ 980 1.9128262 1.9481721 0.45090045 6.7198221
+ 990 1.9167211 1.9451096 0.44869731 6.6912394
+ 1000 1.935529 1.9662384 0.44728238 6.6079829
+Loop time of 0.474418 on 4 procs for 1000 steps with 2775 atoms
+
+Performance: 182118.045 tau/day, 2107.848 timesteps/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.13953 | 0.19068 | 0.23764 | 10.4 | 40.19
+Neigh | 0.016439 | 0.022345 | 0.027069 | 3.2 | 4.71
+Comm | 0.018215 | 0.068071 | 0.12178 | 18.6 | 14.35
+Output | 0.011982 | 0.012633 | 0.013047 | 0.4 | 2.66
+Modify | 0.14494 | 0.15597 | 0.16628 | 2.4 | 32.88
+Other | | 0.02472 | | | 5.21
+
+Nlocal: 693.75 ave 800 max 584 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 255.5 ave 323 max 192 min
+Histogram: 2 0 0 0 0 0 0 0 1 1
+Neighs: 6083 ave 7384 max 4742 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24332
+Ave neighs/atom = 8.76829
+Neighbor list builds = 38
+Dangerous builds = 0
+
+#####################################################################
+#initialize the COM velocity and run to achieve steady-state
+
+#calculate velocity to add: V=J/rho_total
+variable Vadd equal $J*lx*ly/count(bulk)
+variable Vadd equal 0.1*lx*ly/count(bulk)
+
+#first remove any COM velocity, then add back the streaming velocity
+velocity bulk zero linear
+velocity bulk set ${Vadd} 0.0 0.0 units box sum yes mom no
+velocity bulk set 0.149532710280374 0.0 0.0 units box sum yes mom no
+
+fix GD bulk flow/gauss 1 0 0 #energy yes
+#fix_modify GD energy yes
+
+run ${stabil}
+run 1000
+Per MPI rank memory allocation (min/avg/max) = 3.13 | 3.131 | 3.132 Mbytes
+Step c_myT c_myTp TotEng Press
+ 1000 1.9466974 1.9662384 0.45804438 6.615449
+ 1010 1.9605467 1.9815754 0.45717241 6.5545496
+ 1020 1.9560139 1.9823875 0.45660431 6.5672421
+ 1030 1.9348326 1.9691606 0.45633148 6.6463667
+ 1040 1.9167809 1.9449522 0.45657707 6.7139486
+ 1050 1.9193541 1.943342 0.45767968 6.7014054
+ 1060 1.9410751 1.9720491 0.45967742 6.6150379
+ 1070 1.9658493 1.9964883 0.46221539 6.5178418
+ 1080 1.9767205 2.0074304 0.46491236 6.4768594
+ 1090 1.9714544 2.0003054 0.46759126 6.5026957
+ 1100 1.9647035 1.9927455 0.4703109 6.5400181
+ 1110 1.9657667 1.9959656 0.47317481 6.5519094
+ 1120 1.9706062 1.9980802 0.476185 6.5512675
+ 1130 1.9747655 2.0062292 0.47932281 6.554091
+ 1140 1.9761245 2.0075076 0.48248327 6.5670381
+ 1150 1.9744197 2.0073027 0.48562483 6.5914441
+ 1160 1.9722698 2.0046687 0.48874207 6.6165575
+ 1170 1.9692145 2.0013845 0.49187442 6.6438115
+ 1180 1.9665609 1.9970724 0.49508053 6.6693821
+ 1190 1.9625031 1.9908427 0.49843816 6.7002606
+ 1200 1.960528 1.993084 0.50203044 6.7237076
+ 1210 1.9649156 1.9981485 0.50587066 6.7217755
+ 1220 1.9788059 2.0134511 0.50987442 6.6833452
+ 1230 1.9952283 2.0343101 0.51379781 6.6340278
+ 1240 2.0039391 2.0494196 0.51730872 6.6129751
+ 1250 2.0019006 2.0526773 0.52014603 6.6320217
+ 1260 1.9974025 2.0528914 0.52221385 6.6601786
+ 1270 1.9953949 2.0561121 0.5234754 6.6796142
+ 1280 1.9893864 2.0470375 0.5238632 6.7140134
+ 1290 1.9694951 2.019253 0.5235093 6.798442
+ 1300 1.9473901 1.9965919 0.52280384 6.8863369
+ 1310 1.9511151 2.006161 0.52203882 6.8700917
+ 1320 1.979341 2.0388959 0.52106938 6.7529595
+ 1330 2.0073235 2.0720045 0.51935291 6.6297731
+ 1340 2.0202482 2.0841419 0.51624273 6.55803
+ 1350 2.0177489 2.0669046 0.51142591 6.5401753
+ 1360 2.0069274 2.04717 0.50505824 6.5506533
+ 1370 1.994854 2.0311383 0.49743042 6.5633001
+ 1380 1.9793176 2.0077184 0.48890503 6.5859072
+ 1390 1.9580907 1.9839831 0.48004316 6.6288992
+ 1400 1.9415542 1.9594192 0.47143599 6.6534105
+ 1410 1.9405188 1.9591825 0.46353105 6.620549
+ 1420 1.9504784 1.9730647 0.45640199 6.5471784
+ 1430 1.9594158 1.9819854 0.44995052 6.4802874
+ 1440 1.9615108 1.9863792 0.44406411 6.44391
+ 1450 1.9544127 1.9806249 0.43873409 6.4484818
+ 1460 1.9384927 1.9614953 0.43408605 6.4905259
+ 1470 1.9214711 1.9425515 0.43035972 6.5390434
+ 1480 1.9170761 1.9300809 0.42775046 6.5409502
+ 1490 1.9242904 1.9385731 0.42631007 6.5005057
+ 1500 1.9307133 1.9446119 0.4258836 6.4660754
+ 1510 1.9303576 1.9435389 0.42633976 6.4616415
+ 1520 1.9248382 1.9408306 0.42765441 6.4832059
+ 1530 1.9120794 1.9278123 0.42986958 6.5380951
+ 1540 1.899122 1.9125029 0.4331459 6.5987181
+ 1550 1.9030956 1.9187821 0.43765067 6.6012019
+ 1560 1.9182961 1.9453782 0.44330842 6.5674222
+ 1570 1.9272863 1.9613129 0.44971962 6.5619794
+ 1580 1.931679 1.9698134 0.45643436 6.5780809
+ 1590 1.9336692 1.9728684 0.46314752 6.6035675
+ 1600 1.938895 1.9823104 0.46964519 6.6138411
+ 1610 1.9510838 1.9937914 0.47568807 6.5916989
+ 1620 1.9685387 2.0087314 0.48102339 6.5424432
+ 1630 1.9894416 2.0295715 0.48539861 6.4757743
+ 1640 1.9982699 2.0426949 0.48860411 6.4512418
+ 1650 1.9901677 2.0363837 0.49062424 6.4879985
+ 1660 1.9814216 2.0291326 0.49172203 6.5248034
+ 1670 1.9812111 2.0293629 0.49218297 6.5253876
+ 1680 1.9903906 2.0408376 0.49211747 6.4852787
+ 1690 2.0015983 2.0538843 0.4914581 6.4325081
+ 1700 2.009727 2.0503407 0.49011163 6.3878577
+ 1710 2.0167822 2.0531002 0.4881688 6.3477054
+ 1720 2.0189021 2.0445033 0.48564798 6.3273063
+ 1730 2.0129713 2.0354734 0.48270666 6.3385541
+ 1740 2.0048763 2.0199836 0.47950943 6.3587586
+ 1750 1.9994843 2.0085942 0.47624908 6.3694119
+ 1760 1.9940025 2.0072098 0.47305283 6.3816295
+ 1770 1.9817431 1.9974066 0.46994486 6.4224295
+ 1780 1.965171 1.9805421 0.4670779 6.4832371
+ 1790 1.9474078 1.9662605 0.46466823 6.5516524
+ 1800 1.9286009 1.9507751 0.46292015 6.6263366
+ 1810 1.9168087 1.9437961 0.46199899 6.6759834
+ 1820 1.9107555 1.9306323 0.46204129 6.7029857
+ 1830 1.9135569 1.930819 0.46316484 6.6949737
+ 1840 1.9345342 1.9553413 0.46532704 6.6178988
+ 1850 1.9630349 1.9929548 0.46822932 6.5137866
+ 1860 1.9820746 2.0188839 0.47135068 6.4489028
+ 1870 1.9834959 2.0217145 0.47427805 6.4552721
+ 1880 1.9731564 2.0120293 0.47692755 6.5100251
+ 1890 1.9653605 2.0070624 0.47943307 6.5594235
+ 1900 1.9630631 2.0095488 0.48192185 6.5912876
+ 1910 1.9556778 2.0035006 0.48443107 6.6437189
+ 1920 1.9408788 1.9828296 0.48710124 6.7228731
+ 1930 1.9292393 1.9732376 0.49025327 6.7880112
+ 1940 1.9263081 1.9708942 0.49416086 6.8162477
+ 1950 1.9358375 1.976323 0.49899895 6.7946964
+ 1960 1.9520543 1.9936542 0.50485961 6.7467481
+ 1970 1.9709064 2.0108957 0.51165586 6.6909455
+ 1980 1.9940026 2.0375428 0.51918913 6.6250463
+ 1990 2.0171261 2.0646948 0.52705638 6.5649879
+ 2000 2.0302713 2.0802515 0.53472229 6.5470853
+Loop time of 0.482133 on 4 procs for 1000 steps with 2775 atoms
+
+Performance: 179203.608 tau/day, 2074.116 timesteps/s
+98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.1081 | 0.18228 | 0.23471 | 12.7 | 37.81
+Neigh | 0.011443 | 0.019967 | 0.025651 | 4.1 | 4.14
+Comm | 0.01639 | 0.073615 | 0.15634 | 21.8 | 15.27
+Output | 0.011851 | 0.012603 | 0.013287 | 0.5 | 2.61
+Modify | 0.14306 | 0.16634 | 0.18018 | 3.6 | 34.50
+Other | | 0.02733 | | | 5.67
+
+Nlocal: 693.75 ave 797 max 590 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 259 ave 320 max 195 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 6101 ave 7360 max 4853 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24404
+Ave neighs/atom = 8.79423
+Neighbor list builds = 36
+Dangerous builds = 0
+
+#####################################################################
+#collect data
+
+#print the applied force and total flux to ensure conservation of Jx
+variable Fapp equal f_GD[1]
+compute vxBulk bulk reduce sum vx
+compute vyBulk bulk reduce sum vy
+variable invVol equal 1.0/(lx*ly)
+variable jx equal c_vxBulk*${invVol}
+variable jx equal c_vxBulk*0.00025
+variable jy equal c_vyBulk*${invVol}
+variable jy equal c_vyBulk*0.00025
+variable curr_step equal step
+variable p_Fapp format Fapp %.3f
+variable p_jx format jx %.5g
+variable p_jy format jy %.5g
+fix print_vCOM all print ${dump_rate} "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy"
+fix print_vCOM all print 50 "${curr_step} ${p_Fapp} ${p_jx} ${p_jy}" file GD.out screen no title "timestep Fapp Jx Jy"
+
+#compute IK1 pressure profile
+#see Todd, Evans, and Davis, Phys. Rev. E 52(2) 1995, p. 1627
+#use profile-unbiased temperature to remove the streaming velocity
+#from the kinetic part of the pressure
+compute spa bulk stress/atom myTp
+
+#for the pressure profile, use the same grid as the PUT
+compute chunkX bulk chunk/atom bin/1d x lower ${dX} units box
+compute chunkX bulk chunk/atom bin/1d x lower 3.125 units box
+
+#output pressure profile and other profiles
+#the pressure profile is (-1/2V)*(c_spa[1] + c_spa[2]), where
+#V is the volume of a slice
+fix profiles bulk ave/chunk 1 1 ${dump_rate} chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite
+fix profiles bulk ave/chunk 1 1 50 chunkX vx density/mass c_spa[1] c_spa[2] file x_profiles ave running overwrite
+
+#compute velocity profile across the pipe with a finer grid
+variable dYnew equal ${dY}/10
+variable dYnew equal 3.07692307692308/10
+compute chunkY bulk chunk/atom bin/1d y center ${dYnew} units box region pipe
+compute chunkY bulk chunk/atom bin/1d y center 0.307692307692308 units box region pipe
+fix velYprof bulk ave/chunk 1 1 ${dump_rate} chunkY vx file Vy_profile ave running overwrite
+fix velYprof bulk ave/chunk 1 1 50 chunkY vx file Vy_profile ave running overwrite
+
+#full trajectory
+# dump 7 bulk custom ${dump_rate} bulk.lammpstrj id type x y z
+# dump_modify 7 sort id
+
+run ${run}
+run 2000
+Per MPI rank memory allocation (min/avg/max) = 5.138 | 5.139 | 5.14 Mbytes
+Step c_myT c_myTp TotEng Press
+ 2000 2.0302713 2.0802515 0.53472229 6.5470853
+ 2010 2.0303419 2.0806129 0.54177821 6.5808527
+ 2020 2.0245167 2.0792991 0.54803523 6.6381758
+ 2030 2.0169072 2.065404 0.55345227 6.7008962
+ 2040 2.0052526 2.0513817 0.55818432 6.7755868
+ 2050 1.9953625 2.0366564 0.56245299 6.8382569
+ 2060 2.0003667 2.0462109 0.56649798 6.8390557
+ 2070 2.0238288 2.0834553 0.57023651 6.7637821
+ 2080 2.045765 2.1173867 0.5730944 6.6861321
+ 2090 2.0563925 2.1370313 0.57430831 6.6422581
+ 2100 2.0620437 2.1480293 0.57319824 6.6080678
+ 2110 2.0584437 2.1473173 0.56913597 6.5969671
+ 2120 2.0532825 2.1393006 0.56154606 6.5799417
+ 2130 2.0450143 2.1234905 0.55009479 6.5616931
+ 2140 2.0229537 2.1004507 0.53511912 6.5854627
+ 2150 1.9832556 2.0554119 0.51812599 6.6700591
+ 2160 1.9444027 2.0110758 0.50163049 6.7534263
+ 2170 1.9267473 1.9904528 0.48759542 6.76469
+ 2180 1.9262232 1.9809353 0.47662199 6.7188048
+ 2190 1.9359331 1.9854626 0.46836289 6.6406985
+ 2200 1.9530728 1.9971865 0.4620366 6.5409943
+ 2210 1.9657099 2.0056761 0.45692542 6.4639397
+ 2220 1.9661008 2.0046161 0.45253504 6.4388081
+ 2230 1.9574696 1.9947839 0.44864257 6.4528687
+ 2240 1.9522284 1.9922663 0.44518111 6.4584458
+ 2250 1.9518203 1.9950044 0.44206844 6.4491722
+ 2260 1.9527908 1.9989603 0.4391804 6.4377912
+ 2270 1.9452231 1.9932538 0.43643529 6.4607516
+ 2280 1.9249341 1.9759145 0.43392742 6.5320897
+ 2290 1.9087464 1.960985 0.43186869 6.5875176
+ 2300 1.9103289 1.964731 0.43039882 6.5765021
+ 2310 1.9182062 1.9783814 0.4294628 6.5434488
+ 2320 1.9204281 1.9796609 0.42889381 6.5351629
+ 2330 1.916279 1.9720659 0.42866391 6.5562619
+ 2340 1.9062866 1.9587628 0.42890166 6.6033936
+ 2350 1.9024117 1.9566812 0.42979475 6.6297969
+ 2360 1.908153 1.960687 0.43141898 6.6215148
+ 2370 1.9115944 1.9663337 0.43376668 6.6236491
+ 2380 1.9086193 1.9637867 0.4367911 6.6529568
+ 2390 1.9039907 1.9610268 0.44053991 6.6926343
+ 2400 1.9034944 1.9609406 0.44508818 6.7193441
+ 2410 1.9151521 1.9753641 0.4504458 6.7015957
+ 2420 1.9314517 1.9925924 0.45644382 6.6669864
+ 2430 1.9433933 2.0062001 0.46277215 6.6481527
+ 2440 1.9504631 2.0087015 0.46917209 6.6475757
+ 2450 1.9550092 2.0094957 0.47550077 6.6556459
+ 2460 1.9609689 2.0147997 0.48170141 6.6568282
+ 2470 1.9730726 2.0328127 0.48763131 6.6337545
+ 2480 1.9838562 2.0466643 0.49303443 6.6143423
+ 2490 1.9862031 2.0473388 0.49767532 6.6245587
+ 2500 1.9817565 2.0455432 0.50152131 6.6573893
+ 2510 1.9785788 2.0423176 0.50460561 6.6808042
+ 2520 1.9823006 2.0505106 0.50696374 6.6726698
+ 2530 1.9907178 2.0553736 0.50852885 6.6402082
+ 2540 2.0005205 2.0690408 0.50919421 6.5966469
+ 2550 2.0079727 2.0809816 0.50872954 6.5568419
+ 2560 2.0133128 2.096271 0.50682742 6.5199915
+ 2570 2.0141298 2.0990846 0.50314491 6.4951991
+ 2580 2.0048768 2.0874319 0.49750096 6.5025454
+ 2590 1.9876498 2.0638834 0.4900201 6.5333038
+ 2600 1.9720479 2.0474479 0.48105263 6.5527157
+ 2610 1.9596324 2.0355764 0.4710001 6.5547867
+ 2620 1.9439039 2.0106405 0.46046644 6.5646889
+ 2630 1.9321714 1.9924346 0.45021207 6.5589454
+ 2640 1.9349378 1.9923889 0.44082833 6.5012762
+ 2650 1.9448459 2.0069955 0.43251999 6.4228945
+ 2660 1.9446852 2.0050346 0.42525857 6.3921645
+ 2670 1.9325594 1.9884937 0.41913362 6.4169726
+ 2680 1.9121687 1.9606084 0.41434428 6.4821267
+ 2690 1.8923613 1.9339385 0.41105831 6.5517615
+ 2700 1.8807238 1.9191801 0.40933203 6.5949447
+ 2710 1.8797367 1.918758 0.40906826 6.6001309
+ 2720 1.8852961 1.9225996 0.41005611 6.58191
+ 2730 1.8937478 1.9357751 0.41204348 6.5541946
+ 2740 1.9019279 1.9449374 0.41476104 6.5278575
+ 2750 1.9134396 1.9614415 0.41800066 6.4890769
+ 2760 1.9339551 1.9913779 0.42150554 6.4159805
+ 2770 1.9597826 2.0220988 0.42487614 6.3232273
+ 2780 1.9753466 2.0414907 0.42771704 6.2715489
+ 2790 1.9720423 2.0402016 0.42976012 6.2949288
+ 2800 1.9512893 2.0172711 0.43109201 6.3878056
+ 2810 1.9232302 1.9870212 0.4320928 6.5101822
+ 2820 1.9026913 1.959286 0.43326424 6.6024967
+ 2830 1.9033802 1.9621601 0.43500785 6.6114274
+ 2840 1.9214292 1.9833838 0.43733454 6.5508757
+ 2850 1.9440563 2.0087358 0.43995473 6.4713496
+ 2860 1.9589136 2.0211107 0.44250821 6.4232961
+ 2870 1.9588429 2.022232 0.44477492 6.4355861
+ 2880 1.9456751 2.0009513 0.44676532 6.5021746
+ 2890 1.9269155 1.9782929 0.44877858 6.5926531
+ 2900 1.9125262 1.9554653 0.45121196 6.6657808
+ 2910 1.9187855 1.9572583 0.45438665 6.6589954
+ 2920 1.9416112 1.9784518 0.45839212 6.5888253
+ 2930 1.9613579 1.9975032 0.46305788 6.5317424
+ 2940 1.9711529 2.0102501 0.46812715 6.5148943
+ 2950 1.9707865 2.0133283 0.47345305 6.5389543
+ 2960 1.9732526 2.0170219 0.47898306 6.5537092
+ 2970 1.9871126 2.0282309 0.48465048 6.5273492
+ 2980 1.9953449 2.0404164 0.49032615 6.5227325
+ 2990 1.9909136 2.037246 0.49581423 6.5664662
+ 3000 1.9872474 2.0307896 0.50110509 6.6060698
+ 3010 1.9944885 2.0457308 0.5062755 6.6031811
+ 3020 2.0103461 2.0599491 0.51116655 6.5654871
+ 3030 2.0240275 2.077342 0.5154921 6.5358852
+ 3040 2.0205953 2.0704954 0.51898871 6.5708937
+ 3050 2.0032184 2.0463036 0.52167438 6.657741
+ 3060 1.9889341 2.0265284 0.52385964 6.7329171
+ 3070 1.9795143 2.0201081 0.52588914 6.7881407
+ 3080 1.9713362 2.0123964 0.52797238 6.8362858
+ 3090 1.9692592 2.0106467 0.53025538 6.8616268
+ 3100 1.9722487 2.0259566 0.53277635 6.8689898
+ 3110 1.9703322 2.0314028 0.53541462 6.895271
+ 3120 1.9594359 2.0217586 0.53808512 6.954362
+ 3130 1.9524729 2.0148628 0.5409094 6.9965233
+ 3140 1.9630381 2.0260807 0.54400259 6.968082
+ 3150 1.9902598 2.0549364 0.54720142 6.8698796
+ 3160 2.029715 2.0923999 0.54995378 6.7193678
+ 3170 2.0581544 2.1137995 0.55150021 6.6053728
+ 3180 2.059074 2.1156535 0.55123668 6.5919337
+ 3190 2.0400682 2.0904721 0.54894762 6.6505757
+ 3200 2.0211594 2.0682597 0.54484887 6.7046468
+ 3210 2.012712 2.0573114 0.53922057 6.7130909
+ 3220 2.0102377 2.0554701 0.53219251 6.6919069
+ 3230 2.0017671 2.0505068 0.52386898 6.6867054
+ 3240 1.9854941 2.0308454 0.51458792 6.7051085
+ 3250 1.9767009 2.0187664 0.50486785 6.6916859
+ 3260 1.9771733 2.0186148 0.49510722 6.6424305
+ 3270 1.974003 2.0136039 0.48556819 6.6078903
+ 3280 1.9627665 1.9989122 0.47654147 6.6067904
+ 3290 1.9491247 1.9826248 0.46834866 6.6186709
+ 3300 1.9414093 1.9724941 0.4612122 6.6119543
+ 3310 1.9433901 1.9715482 0.45518879 6.570612
+ 3320 1.9518837 1.9872717 0.45010165 6.5057947
+ 3330 1.9603874 1.9957995 0.44566728 6.4428221
+ 3340 1.9615962 1.9945224 0.44167201 6.4099339
+ 3350 1.955918 1.9882866 0.4380303 6.4070811
+ 3360 1.9463445 1.9763654 0.43480086 6.4241178
+ 3370 1.9411187 1.9683081 0.43206391 6.4296577
+ 3380 1.9407224 1.9580074 0.42991627 6.4210217
+ 3390 1.9402479 1.9530447 0.42850635 6.4170536
+ 3400 1.9451337 1.9555771 0.42787382 6.3990336
+ 3410 1.9475586 1.9612432 0.42797178 6.3953251
+ 3420 1.9434927 1.960532 0.4286887 6.4210681
+ 3430 1.9339054 1.9516935 0.43003682 6.4707071
+ 3440 1.9234014 1.9464343 0.43214965 6.5248205
+ 3450 1.9191846 1.9444777 0.43516361 6.5558451
+ 3460 1.923218 1.9594606 0.43915611 6.5549213
+ 3470 1.9328953 1.9792053 0.44397878 6.5327637
+ 3480 1.9466227 1.9997841 0.44940599 6.4954965
+ 3490 1.9672374 2.0323219 0.45511091 6.4358811
+ 3500 1.9799622 2.0479841 0.46061029 6.4100217
+ 3510 1.97942 2.0493411 0.46551964 6.4368108
+ 3520 1.9725674 2.0389602 0.46976378 6.4892049
+ 3530 1.9716429 2.0389798 0.47344292 6.5200899
+ 3540 1.9789254 2.0486162 0.47659268 6.5198212
+ 3550 1.9872455 2.0577517 0.47908145 6.5144586
+ 3560 1.9808834 2.0545962 0.48076561 6.5633282
+ 3570 1.9637165 2.0335394 0.4816783 6.6519124
+ 3580 1.9407948 2.0067763 0.48212405 6.7605224
+ 3590 1.9226532 1.9825887 0.48252299 6.8486041
+ 3600 1.9135067 1.9700999 0.48328348 6.8977858
+ 3610 1.9157516 1.9720028 0.48470695 6.8977759
+ 3620 1.9328644 2.0001154 0.48688777 6.8361569
+ 3630 1.9568208 2.0243053 0.48963933 6.7442107
+ 3640 1.9824587 2.0569223 0.49259173 6.6452535
+ 3650 1.9934906 2.0686356 0.49529038 6.6020218
+ 3660 1.9996281 2.0747054 0.4973223 6.5808904
+ 3670 2.0038801 2.0772777 0.49838833 6.5691351
+ 3680 1.9941342 2.0712365 0.49826732 6.6088107
+ 3690 1.9762631 2.0486045 0.49689108 6.6739002
+ 3700 1.9667284 2.0349391 0.4943899 6.7010265
+ 3710 1.9615089 2.0168112 0.49093735 6.7040384
+ 3720 1.9613068 2.0147489 0.48673788 6.6813041
+ 3730 1.9731234 2.0290151 0.48175561 6.6096757
+ 3740 1.9829764 2.0461907 0.47575173 6.5424752
+ 3750 1.9792839 2.0454423 0.46852709 6.5237753
+ 3760 1.9599692 2.0287014 0.46022484 6.5616271
+ 3770 1.935975 2.0000948 0.45138016 6.6136471
+ 3780 1.9236713 1.9834802 0.44262435 6.6187463
+ 3790 1.9268004 1.9875324 0.43430112 6.5632772
+ 3800 1.932601 1.9872595 0.42649563 6.4984764
+ 3810 1.9322506 1.9814946 0.41928855 6.4617054
+ 3820 1.9245737 1.9712821 0.4128224 6.4613779
+ 3830 1.9148568 1.9555602 0.40721003 6.4774474
+ 3840 1.9049961 1.9457058 0.40261179 6.5029211
+ 3850 1.8915137 1.9265199 0.39914961 6.5483592
+ 3860 1.8784768 1.9058055 0.39700153 6.5962113
+ 3870 1.8755236 1.9045158 0.39632768 6.6079033
+ 3880 1.8841415 1.9140314 0.39710037 6.577707
+ 3890 1.8958027 1.9331149 0.39918951 6.5359785
+ 3900 1.9064085 1.948805 0.40238576 6.499859
+ 3910 1.9185092 1.9675733 0.40647523 6.4610682
+ 3920 1.9342595 1.9933225 0.41115392 6.4122308
+ 3930 1.9482664 2.0076139 0.41603495 6.3736841
+ 3940 1.9557759 2.0161573 0.42084462 6.3636708
+ 3950 1.9573687 2.016612 0.42540421 6.3804124
+ 3960 1.9486354 1.9998027 0.42974612 6.4404944
+ 3970 1.936214 1.9807209 0.43412037 6.5176788
+ 3980 1.9274292 1.9595259 0.43885103 6.5846212
+ 3990 1.9233082 1.953436 0.44425085 6.6354276
+ 4000 1.9289166 1.9522097 0.45042645 6.6513835
+Loop time of 0.998413 on 4 procs for 2000 steps with 2775 atoms
+
+Performance: 173074.634 tau/day, 2003.179 timesteps/s
+98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.25646 | 0.3672 | 0.47947 | 15.7 | 36.78
+Neigh | 0.027925 | 0.039163 | 0.050221 | 4.5 | 3.92
+Comm | 0.032807 | 0.14565 | 0.27684 | 25.4 | 14.59
+Output | 0.025572 | 0.032272 | 0.035355 | 2.2 | 3.23
+Modify | 0.31519 | 0.35781 | 0.375 | 4.1 | 35.84
+Other | | 0.05632 | | | 5.64
+
+Nlocal: 693.75 ave 805 max 582 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 255.5 ave 312 max 199 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 6091.5 ave 7423 max 4780 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 24366
+Ave neighs/atom = 8.78054
+Neighbor list builds = 72
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/USER/flow_gauss/output-files/GD.out b/examples/USER/flow_gauss/output-files/GD.out
new file mode 100644
index 0000000000..e3049830bc
--- /dev/null
+++ b/examples/USER/flow_gauss/output-files/GD.out
@@ -0,0 +1,41 @@
+timestep Fapp Jx Jy
+2050 -215.835 0.1 -0.002562
+2100 -220.455 0.1 -0.0019705
+2150 55.212 0.1 -0.0028338
+2200 87.052 0.1 -0.0042335
+2250 -62.998 0.1 -0.0045646
+2300 71.630 0.1 -0.0039858
+2350 43.159 0.1 -0.0029771
+2400 109.930 0.1 -0.0018522
+2450 110.735 0.1 -0.0011188
+2500 107.071 0.1 0.0005978
+2550 335.449 0.1 0.0010164
+2600 159.694 0.1 -0.00015953
+2650 6.532 0.1 -0.0004907
+2700 65.524 0.1 -0.00093116
+2750 79.662 0.1 -0.0033425
+2800 69.846 0.1 -0.0055377
+2850 122.175 0.1 -0.00721
+2900 32.456 0.1 -0.0086166
+2950 -85.137 0.1 -0.01107
+3000 154.735 0.1 -0.011337
+3050 72.979 0.1 -0.0095316
+3100 -24.457 0.1 -0.0098708
+3150 -0.383 0.1 -0.0094961
+3200 132.434 0.1 -0.011524
+3250 48.222 0.1 -0.014966
+3300 -73.186 0.1 -0.016999
+3350 172.062 0.1 -0.018554
+3400 106.144 0.1 -0.021202
+3450 -22.860 0.1 -0.01949
+3500 22.120 0.1 -0.016033
+3550 -254.920 0.1 -0.012172
+3600 -147.218 0.1 -0.011162
+3650 -12.508 0.1 -0.010255
+3700 81.846 0.1 -0.0085117
+3750 -79.406 0.1 -0.0061294
+3800 -34.994 0.1 -0.0026239
+3850 94.992 0.1 -0.0015312
+3900 -0.345 0.1 -0.0011157
+3950 -88.693 0.1 -0.0018929
+4000 156.029 0.1 -0.0024547
diff --git a/examples/USER/flow_gauss/output-files/Vy_profile b/examples/USER/flow_gauss/output-files/Vy_profile
new file mode 100644
index 0000000000..2df7468364
--- /dev/null
+++ b/examples/USER/flow_gauss/output-files/Vy_profile
@@ -0,0 +1,134 @@
+# Chunk-averaged data for fix velYprof and group file
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount vx
+4000 130 18774
+ 1 -19.8462 0 0
+ 2 -19.5385 0 0
+ 3 -19.2308 0 0
+ 4 -18.9231 0 0
+ 5 -18.6154 0 0
+ 6 -18.3077 0 0
+ 7 -18 0 0
+ 8 -17.6923 0 0
+ 9 -17.3846 0 0
+ 10 -17.0769 0 0
+ 11 -16.7692 0 0
+ 12 -16.4615 0 0
+ 13 -16.1538 0 0
+ 14 -15.8462 0 0
+ 15 -15.5385 0 0
+ 16 -15.2308 0 0
+ 17 -14.9231 0 0
+ 18 -14.6154 0 0
+ 19 -14.3077 0 0
+ 20 -14 0 0
+ 21 -13.6923 0 0
+ 22 -13.3846 0 0
+ 23 -13.0769 0 0
+ 24 -12.7692 0 0
+ 25 -12.4615 0 0
+ 26 -12.1538 0 0
+ 27 -11.8462 0 0
+ 28 -11.5385 0 0
+ 29 -11.2308 0 0
+ 30 -10.9231 0 0
+ 31 -10.6154 0 0
+ 32 -10.3077 0 0
+ 33 -10 0 0
+ 34 -9.69231 0 0
+ 35 -9.38462 0 0
+ 36 -9.07692 12.3415 0.126356
+ 37 -8.76923 9.14634 0.119194
+ 38 -8.46154 3.46341 0.0688559
+ 39 -8.15385 7.26829 0.180935
+ 40 -7.84615 9.97561 0.114685
+ 41 -7.53846 6.14634 0.158317
+ 42 -7.23077 7.17073 0.128092
+ 43 -6.92308 8.56098 0.30356
+ 44 -6.61538 7.7561 0.118822
+ 45 -6.30769 6.04878 0.170019
+ 46 -6 8.19512 0.146873
+ 47 -5.69231 8.4878 0.258003
+ 48 -5.38462 7.21951 0.0612577
+ 49 -5.07692 7.14634 0.394221
+ 50 -4.76923 7.34146 0.214609
+ 51 -4.46154 7.90244 0.1583
+ 52 -4.15385 6.36585 0.191919
+ 53 -3.84615 8.04878 0.202891
+ 54 -3.53846 7.2439 -0.00173288
+ 55 -3.23077 7.53659 0.117062
+ 56 -2.92308 6.41463 0.324614
+ 57 -2.61538 7.60976 0.496272
+ 58 -2.30769 8.39024 0.364642
+ 59 -2 6.73171 0.292624
+ 60 -1.69231 7.02439 0.517913
+ 61 -1.38462 8.43902 0.534594
+ 62 -1.07692 7.21951 0.497622
+ 63 -0.769231 6.95122 0.303701
+ 64 -0.461538 8.68293 0.406682
+ 65 -0.153846 7.5122 0.218835
+ 66 0.153846 6.82927 0.189413
+ 67 0.461538 8.26829 0.228409
+ 68 0.769231 7.2439 0.506845
+ 69 1.07692 7.97561 0.154118
+ 70 1.38462 8.26829 0.144882
+ 71 1.69231 6.58537 0.192568
+ 72 2 7.46341 0.360144
+ 73 2.30769 8.95122 0.0112179
+ 74 2.61538 6.58537 0.276061
+ 75 2.92308 6.53659 0.114354
+ 76 3.23077 8.46341 0.0386417
+ 77 3.53846 8 0.0711626
+ 78 3.84615 6.92683 0.203194
+ 79 4.15385 8.4878 0.317789
+ 80 4.46154 7.5122 0.268122
+ 81 4.76923 6.58537 -0.112372
+ 82 5.07692 9.02439 0.115702
+ 83 5.38462 7.41463 -0.067424
+ 84 5.69231 6.07317 0.0626918
+ 85 6 8.34146 -0.0153977
+ 86 6.30769 8.21951 0.281342
+ 87 6.61538 6.29268 0.359939
+ 88 6.92308 8.87805 0.110875
+ 89 7.23077 6.09756 0.134999
+ 90 7.53846 6.65854 0.0841478
+ 91 7.84615 10.8537 0.144519
+ 92 8.15385 5.58537 0.309331
+ 93 8.46154 5.80488 0.103667
+ 94 8.76923 7.60976 0.39288
+ 95 9.07692 12.0244 0.462022
+ 96 9.38462 0 0
+ 97 9.69231 0 0
+ 98 10 0 0
+ 99 10.3077 0 0
+ 100 10.6154 0 0
+ 101 10.9231 0 0
+ 102 11.2308 0 0
+ 103 11.5385 0 0
+ 104 11.8462 0 0
+ 105 12.1538 0 0
+ 106 12.4615 0 0
+ 107 12.7692 0 0
+ 108 13.0769 0 0
+ 109 13.3846 0 0
+ 110 13.6923 0 0
+ 111 14 0 0
+ 112 14.3077 0 0
+ 113 14.6154 0 0
+ 114 14.9231 0 0
+ 115 15.2308 0 0
+ 116 15.5385 0 0
+ 117 15.8462 0 0
+ 118 16.1538 0 0
+ 119 16.4615 0 0
+ 120 16.7692 0 0
+ 121 17.0769 0 0
+ 122 17.3846 0 0
+ 123 17.6923 0 0
+ 124 18 0 0
+ 125 18.3077 0 0
+ 126 18.6154 0 0
+ 127 18.9231 0 0
+ 128 19.2308 0 0
+ 129 19.5385 0 0
+ 130 19.8462 0 0
diff --git a/examples/USER/flow_gauss/output-files/x_profiles b/examples/USER/flow_gauss/output-files/x_profiles
new file mode 100644
index 0000000000..7a761345af
--- /dev/null
+++ b/examples/USER/flow_gauss/output-files/x_profiles
@@ -0,0 +1,36 @@
+# Chunk-averaged data for fix profiles and group density/mass
+# Timestep Number-of-chunks Total-count
+# Chunk Coord1 Ncount vx density/mass c_spa[1] c_spa[2]
+4000 32 109675
+ 1 -48.4375 97.7805 0.159561 0.782244 -9.17487 -8.9018
+ 2 -45.3125 100.927 0.187846 0.807415 -9.24302 -9.92813
+ 3 -42.1875 99.0976 0.227036 0.79278 -9.03415 -9.66032
+ 4 -39.0625 101.146 0.243495 0.809171 -8.89515 -9.25314
+ 5 -35.9375 98.7805 0.194616 0.790244 -9.13265 -8.52663
+ 6 -32.8125 97.8049 0.165768 0.782439 -9.26009 -8.52446
+ 7 -29.6875 100.195 0.0758064 0.801561 -9.02933 -8.50733
+ 8 -26.5625 98.4878 0.054432 0.787902 -9.61672 -9.24963
+ 9 -23.4375 99.9268 0.0740914 0.799415 -9.88959 -9.94984
+ 10 -20.3125 99.7561 0.130294 0.798049 -10.2459 -9.39412
+ 11 -17.1875 102.463 0.120168 0.819707 -10.6072 -10.254
+ 12 -14.0625 47.6341 0.208545 0.381073 -9.85715 -10.0799
+ 13 -10.9375 48.1951 0.238051 0.385561 -9.81349 -10.569
+ 14 -7.8125 47.439 0.287107 0.379512 -10.0184 -9.63087
+ 15 -4.6875 48.2439 0.22506 0.385951 -9.83794 -9.6963
+ 16 -1.5625 48.4634 0.208869 0.387707 -9.29366 -10.0114
+ 17 1.5625 46.4878 0.19447 0.371902 -10.2409 -9.84627
+ 18 4.6875 47.2927 0.168034 0.378341 -10.1523 -11.908
+ 19 7.8125 48.6829 0.145552 0.389463 -10.24 -11.0582
+ 20 10.9375 48.8293 0.214036 0.390634 -9.27729 -10.1074
+ 21 14.0625 46.9756 0.267083 0.375805 -9.24833 -9.83182
+ 22 17.1875 97.2683 0.175404 0.778146 -9.64001 -8.61724
+ 23 20.3125 101.146 0.10746 0.809171 -9.33416 -9.82308
+ 24 23.4375 101.927 0.157503 0.815415 -9.76491 -10.1909
+ 25 26.5625 101.024 0.179934 0.808195 -9.72775 -9.98559
+ 26 29.6875 100.976 0.180631 0.807805 -9.33871 -10.0228
+ 27 32.8125 96.4146 0.144418 0.771317 -9.74826 -9.79723
+ 28 35.9375 101.244 0.117224 0.809951 -8.95584 -8.80226
+ 29 39.0625 102 0.10507 0.816 -9.15563 -8.98232
+ 30 42.1875 101.195 0.040236 0.809561 -9.1499 -8.95112
+ 31 45.3125 96.9512 0.0312252 0.77561 -9.20475 -9.0005
+ 32 48.4375 100.244 0.103032 0.801951 -9.16324 -8.77526
--
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