# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.519999980926514*${_u_distance}
variable latticeconst_converted equal 3.519999980926514*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998092651
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000342131 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_477692857359_000-files/b'Ni.adp' Ni
Reading potential file ./SM_477692857359_000-files/b'Ni.adp' with DATE: 2011-06-20
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2072910155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2072910155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2072910155 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.168
  ghost atom cutoff = 7.168
  binsize = 3.584, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43614.207    43614.207    3710.9929    3710.9929 
    1000   -17485.154   -17485.154   -17641.429   -17641.429    302.32425    302.32425    43855.589    43855.589    2136.1209    2136.1209 
Loop time of 39.2096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.204 ns/day, 10.892 hours/ns, 25.504 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.755     | 38.755     | 38.755     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07387    | 0.07387    | 0.07387    |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31937    | 0.31937    | 0.31937    |   0.0 |  0.81
Other   |            | 0.06169    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17485.154   -17485.154   -17641.429   -17641.429    302.32425    302.32425    43855.589    43855.589    2136.1209    2136.1209 
    2000   -17496.519   -17496.519   -17644.447   -17644.447    286.17813    286.17813    43866.332    43866.332    1361.5819    1361.5819 
Loop time of 42.0271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.056 ns/day, 11.674 hours/ns, 23.794 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.55      | 41.55      | 41.55      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11464    | 0.11464    | 0.11464    |   0.0 |  0.27
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.3002     | 0.3002     | 0.3002     |   0.0 |  0.71
Other   |            | 0.0618     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8096 ave 8096 max 8096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278793 ave 278793 max 278793 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278793
Ave neighs/atom = 69.6983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.519   -17496.519   -17644.447   -17644.447    286.17813    286.17813    43866.332    43866.332    1361.5819    1361.5819 
    3000   -17493.478   -17493.478   -17647.688   -17647.688    298.32837    298.32837    43875.319    43875.319    1118.1467    1118.1467 
Loop time of 41.7014 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.004     | 41.004     | 41.004     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13448    | 0.13448    | 0.13448    |   0.0 |  0.32
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.48073    | 0.48073    | 0.48073    |   0.0 |  1.15
Other   |            | 0.08184    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8113 ave 8113 max 8113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278832 ave 278832 max 278832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278832
Ave neighs/atom = 69.708
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17493.478   -17493.478   -17647.688   -17647.688    298.32837    298.32837    43875.319    43875.319    1118.1467    1118.1467 
    4000   -17491.929   -17491.929   -17645.906   -17645.906    297.87989    297.87989    43881.544    43881.544     1007.106     1007.106 
Loop time of 39.7557 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.173 ns/day, 11.043 hours/ns, 25.154 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.35      | 39.35      | 39.35      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11439    | 0.11439    | 0.11439    |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26918    | 0.26918    | 0.26918    |   0.0 |  0.68
Other   |            | 0.02192    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8089 ave 8089 max 8089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278846 ave 278846 max 278846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278846
Ave neighs/atom = 69.7115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17491.929   -17491.929   -17645.906   -17645.906    297.87989    297.87989    43881.544    43881.544     1007.106     1007.106 
    5000   -17496.324   -17496.324   -17647.818   -17647.818    293.07562    293.07562    43876.649    43876.649    1107.8049    1107.8049 
Loop time of 41.6108 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.076 ns/day, 11.559 hours/ns, 24.032 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.105     | 41.105     | 41.105     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15433    | 0.15433    | 0.15433    |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3098     | 0.3098     | 0.3098     |   0.0 |  0.74
Other   |            | 0.04172    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8106 ave 8106 max 8106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278829 ave 278829 max 278829 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278829
Ave neighs/atom = 69.7073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.061762973696, Press = -286.527306387327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17496.324   -17496.324   -17647.818   -17647.818    293.07562    293.07562    43876.649    43876.649    1107.8049    1107.8049 
    6000   -17491.785   -17491.785   -17643.109   -17643.109    292.74686    292.74686    43856.241    43856.241    2012.3495    2012.3495 
Loop time of 42.3974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.038 ns/day, 11.777 hours/ns, 23.586 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.71      | 41.71      | 41.71      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094689   | 0.094689   | 0.094689   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53081    | 0.53081    | 0.53081    |   0.0 |  1.25
Other   |            | 0.0618     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8116 ave 8116 max 8116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278756 ave 278756 max 278756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278756
Ave neighs/atom = 69.689
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.604091493275, Press = -49.1971630356168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17491.785   -17491.785   -17643.109   -17643.109    292.74686    292.74686    43856.241    43856.241    2012.3495    2012.3495 
    7000   -17496.494   -17496.494    -17645.61    -17645.61    288.47645    288.47645    43843.842    43843.842    2376.9817    2376.9817 
Loop time of 42.1099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.052 ns/day, 11.697 hours/ns, 23.747 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.711     | 41.711     | 41.711     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073738   | 0.073738   | 0.073738   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28332    | 0.28332    | 0.28332    |   0.0 |  0.67
Other   |            | 0.04155    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8087 ave 8087 max 8087 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278789 ave 278789 max 278789 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278789
Ave neighs/atom = 69.6972
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.933457595326, Press = -31.5812324707719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17496.494   -17496.494    -17645.61    -17645.61    288.47645    288.47645    43843.842    43843.842    2376.9817    2376.9817 
    8000   -17490.893   -17490.893   -17639.867   -17639.867    288.20044    288.20044     43881.82     43881.82    1127.3188    1127.3188 
Loop time of 42.2569 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.045 ns/day, 11.738 hours/ns, 23.665 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.614     | 41.614     | 41.614     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13505    | 0.13505    | 0.13505    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46646    | 0.46646    | 0.46646    |   0.0 |  1.10
Other   |            | 0.04182    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278817 ave 278817 max 278817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278817
Ave neighs/atom = 69.7043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.067433887813, Press = -12.5689476862691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17490.893   -17490.893   -17639.867   -17639.867    288.20044    288.20044     43881.82     43881.82    1127.3188    1127.3188 
    9000   -17493.807   -17493.807   -17645.638   -17645.638    293.72834    293.72834    43889.123    43889.123    619.13618    619.13618 
Loop time of 41.5949 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.077 ns/day, 11.554 hours/ns, 24.041 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.944     | 40.944     | 40.944     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.114      | 0.114      | 0.114      |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47499    | 0.47499    | 0.47499    |   0.0 |  1.14
Other   |            | 0.06186    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8075 ave 8075 max 8075 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278804 ave 278804 max 278804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278804
Ave neighs/atom = 69.701
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.984483522842, Press = -8.56306032618227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17493.807   -17493.807   -17645.638   -17645.638    293.72834    293.72834    43889.123    43889.123    619.13618    619.13618 
   10000   -17491.932   -17491.932   -17644.504   -17644.504    295.16185    295.16185    43898.562    43898.562    404.06524    404.06524 
Loop time of 41.8589 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.307     | 41.307     | 41.307     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13433    | 0.13433    | 0.13433    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37558    | 0.37558    | 0.37558    |   0.0 |  0.90
Other   |            | 0.04199    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8113 ave 8113 max 8113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278806 ave 278806 max 278806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278806
Ave neighs/atom = 69.7015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.170271135067, Press = -8.57829490388955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17491.932   -17491.932   -17644.504   -17644.504    295.16185    295.16185    43898.562    43898.562    404.06524    404.06524 
   11000   -17491.754   -17491.754   -17642.946   -17642.946    292.49102    292.49102    43902.451    43902.451    211.69253    211.69253 
Loop time of 41.9099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.062 ns/day, 11.642 hours/ns, 23.861 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.268     | 41.268     | 41.268     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13431    | 0.13431    | 0.13431    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48535    | 0.48535    | 0.48535    |   0.0 |  1.16
Other   |            | 0.02178    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278827 ave 278827 max 278827 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278827
Ave neighs/atom = 69.7067
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.063628214744, Press = -4.97403598283349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17491.754   -17491.754   -17642.946   -17642.946    292.49102    292.49102    43902.451    43902.451    211.69253    211.69253 
   12000   -17494.258   -17494.258   -17645.244   -17645.244    292.09188    292.09188     43902.31     43902.31    67.046325    67.046325 
Loop time of 40.1266 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.153 ns/day, 11.146 hours/ns, 24.921 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.767     | 39.767     | 39.767     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074056   | 0.074056   | 0.074056   |   0.0 |  0.18
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  0.66
Other   |            | 0.02163    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8078 ave 8078 max 8078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278693 ave 278693 max 278693 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278693
Ave neighs/atom = 69.6732
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.234173564484, Press = -4.09015847732768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17494.258   -17494.258   -17645.244   -17645.244    292.09188    292.09188     43902.31     43902.31    67.046325    67.046325 
   13000   -17492.936   -17492.936   -17642.019   -17642.019     288.4119     288.4119     43914.78     43914.78   -296.60749   -296.60749 
Loop time of 40.9672 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.109 ns/day, 11.380 hours/ns, 24.410 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.556     | 40.556     | 40.556     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10502    | 0.10502    | 0.10502    |   0.0 |  0.26
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26396    | 0.26396    | 0.26396    |   0.0 |  0.64
Other   |            | 0.04191    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8106 ave 8106 max 8106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278746 ave 278746 max 278746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278746
Ave neighs/atom = 69.6865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.091866927356, Press = -4.12700360720261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17492.936   -17492.936   -17642.019   -17642.019     288.4119     288.4119     43914.78     43914.78   -296.60749   -296.60749 
   14000   -17497.402   -17497.402   -17645.409   -17645.409    286.33062    286.33062    43920.439    43920.439   -695.92597   -695.92597 
Loop time of 38.6698 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.234 ns/day, 10.742 hours/ns, 25.860 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.071     | 38.071     | 38.071     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25452    | 0.25452    | 0.25452    |   0.0 |  0.66
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.322      | 0.322      | 0.322      |   0.0 |  0.83
Other   |            | 0.0219     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8097 ave 8097 max 8097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278745 ave 278745 max 278745 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278745
Ave neighs/atom = 69.6863
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.051783082364, Press = -5.95333742444259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17497.402   -17497.402   -17645.409   -17645.409    286.33062    286.33062    43920.439    43920.439   -695.92597   -695.92597 
   15000   -17495.158   -17495.158   -17645.357   -17645.357    290.57028    290.57028    43938.599    43938.599   -1376.9507   -1376.9507 
Loop time of 41.4317 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.085 ns/day, 11.509 hours/ns, 24.136 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.901     | 40.901     | 40.901     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11457    | 0.11457    | 0.11457    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36458    | 0.36458    | 0.36458    |   0.0 |  0.88
Other   |            | 0.05192    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278699 ave 278699 max 278699 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278699
Ave neighs/atom = 69.6748
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.979764667921, Press = -6.09347762143237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17495.158   -17495.158   -17645.357   -17645.357    290.57028    290.57028    43938.599    43938.599   -1376.9507   -1376.9507 
   16000   -17493.758   -17493.758   -17645.741   -17645.741    294.02185    294.02185    43945.423    43945.423   -1551.9225   -1551.9225 
Loop time of 39.3536 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.195 ns/day, 10.932 hours/ns, 25.411 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.024     | 39.024     | 39.024     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08416    | 0.08416    | 0.08416    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18418    | 0.18418    | 0.18418    |   0.0 |  0.47
Other   |            | 0.06174    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8063 ave 8063 max 8063 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278674 ave 278674 max 278674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278674
Ave neighs/atom = 69.6685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.861818398699, Press = -5.61925286438441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17493.758   -17493.758   -17645.741   -17645.741    294.02185    294.02185    43945.423    43945.423   -1551.9225   -1551.9225 
   17000   -17494.369   -17494.369   -17644.536   -17644.536    290.50743    290.50743    43953.644    43953.644   -1896.8227   -1896.8227 
Loop time of 38.0089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.558 hours/ns, 26.310 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.588     | 37.588     | 37.588     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093999   | 0.093999   | 0.093999   |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3054     | 0.3054     | 0.3054     |   0.0 |  0.80
Other   |            | 0.02167    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8073 ave 8073 max 8073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278695 ave 278695 max 278695 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278695
Ave neighs/atom = 69.6737
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.865316960818, Press = -4.38434805736427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17494.369   -17494.369   -17644.536   -17644.536    290.50743    290.50743    43953.644    43953.644   -1896.8227   -1896.8227 
   18000   -17495.055   -17495.055   -17642.085   -17642.085    284.43997    284.43997    43925.957    43925.957   -777.35889   -777.35889 
Loop time of 37.6276 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.296 ns/day, 10.452 hours/ns, 26.576 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.007     | 37.007     | 37.007     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1537     | 0.1537     | 0.1537     |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38474    | 0.38474    | 0.38474    |   0.0 |  1.02
Other   |            | 0.08182    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8070 ave 8070 max 8070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278696 ave 278696 max 278696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278696
Ave neighs/atom = 69.674
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.723491036856, Press = -2.55475553915255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17495.055   -17495.055   -17642.085   -17642.085    284.43997    284.43997    43925.957    43925.957   -777.35889   -777.35889 
   19000    -17492.34    -17492.34   -17643.143   -17643.143    291.73967    291.73967    43913.275    43913.275   -146.45902   -146.45902 
Loop time of 37.9033 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.279 ns/day, 10.529 hours/ns, 26.383 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.282     | 37.282     | 37.282     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13497    | 0.13497    | 0.13497    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42433    | 0.42433    | 0.42433    |   0.0 |  1.12
Other   |            | 0.06172    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8093 ave 8093 max 8093 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278649 ave 278649 max 278649 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278649
Ave neighs/atom = 69.6623
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.888336252186, Press = -2.19935568913094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17492.34    -17492.34   -17643.143   -17643.143    291.73967    291.73967    43913.275    43913.275   -146.45902   -146.45902 
   20000   -17492.074   -17492.074   -17646.134   -17646.134    298.03956    298.03956    43914.917    43914.917   -391.87103   -391.87103 
Loop time of 37.9402 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.277 ns/day, 10.539 hours/ns, 26.357 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.46      | 37.46      | 37.46      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074044   | 0.074044   | 0.074044   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36479    | 0.36479    | 0.36479    |   0.0 |  0.96
Other   |            | 0.04184    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8115 ave 8115 max 8115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278750 ave 278750 max 278750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278750
Ave neighs/atom = 69.6875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.939654201827, Press = -1.40979430510695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17492.074   -17492.074   -17646.134   -17646.134    298.03956    298.03956    43914.917    43914.917   -391.87103   -391.87103 
   21000   -17492.991   -17492.991   -17647.673   -17647.673    299.24206    299.24206        43923        43923   -840.65549   -840.65549 
Loop time of 38.7411 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.230 ns/day, 10.761 hours/ns, 25.812 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.271     | 38.271     | 38.271     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13555    | 0.13555    | 0.13555    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27342    | 0.27342    | 0.27342    |   0.0 |  0.71
Other   |            | 0.06156    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8100 ave 8100 max 8100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278714 ave 278714 max 278714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278714
Ave neighs/atom = 69.6785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.075674857114, Press = -0.680212430972848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17492.991   -17492.991   -17647.673   -17647.673    299.24206    299.24206        43923        43923   -840.65549   -840.65549 
   22000   -17493.698   -17493.698   -17645.238   -17645.238    293.16518    293.16518    43941.378    43941.378   -1544.3656   -1544.3656 
Loop time of 43.1966 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.000 ns/day, 11.999 hours/ns, 23.150 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.565     | 42.565     | 42.565     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17405    | 0.17405    | 0.17405    |   0.0 |  0.40
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39537    | 0.39537    | 0.39537    |   0.0 |  0.92
Other   |            | 0.06194    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8089 ave 8089 max 8089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278684 ave 278684 max 278684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278684
Ave neighs/atom = 69.671
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.074928411684, Press = 0.450262229673846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17493.698   -17493.698   -17645.238   -17645.238    293.16518    293.16518    43941.378    43941.378   -1544.3656   -1544.3656 
   23000   -17497.718   -17497.718   -17646.719   -17646.719     288.2535     288.2535    43938.111    43938.111   -1511.1574   -1511.1574 
Loop time of 42.6456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.026 ns/day, 11.846 hours/ns, 23.449 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.168     | 42.168     | 42.168     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14336    | 0.14336    | 0.14336    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.29299    | 0.29299    | 0.29299    |   0.0 |  0.69
Other   |            | 0.04136    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8090 ave 8090 max 8090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278672 ave 278672 max 278672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278672
Ave neighs/atom = 69.668
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.035541271975, Press = 1.2188874335422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17497.718   -17497.718   -17646.719   -17646.719     288.2535     288.2535    43938.111    43938.111   -1511.1574   -1511.1574 
   24000   -17493.183   -17493.183   -17644.734   -17644.734    293.18585    293.18585    43927.345    43927.345    -906.3261    -906.3261 
Loop time of 43.9347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.967 ns/day, 12.204 hours/ns, 22.761 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.356     | 43.356     | 43.356     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093437   | 0.093437   | 0.093437   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40372    | 0.40372    | 0.40372    |   0.0 |  0.92
Other   |            | 0.08166    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8090 ave 8090 max 8090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278698 ave 278698 max 278698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278698
Ave neighs/atom = 69.6745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.979259919832, Press = 0.958034474792205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17493.183   -17493.183   -17644.734   -17644.734    293.18585    293.18585    43927.345    43927.345    -906.3261    -906.3261 
   25000   -17495.168   -17495.168   -17649.589   -17649.589    298.73701    298.73701    43910.368    43910.368   -409.10872   -409.10872 
Loop time of 43.1897 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.000 ns/day, 11.997 hours/ns, 23.154 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.598     | 42.598     | 42.598     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11393    | 0.11393    | 0.11393    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41616    | 0.41616    | 0.41616    |   0.0 |  0.96
Other   |            | 0.06189    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8059 ave 8059 max 8059 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278651 ave 278651 max 278651 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278651
Ave neighs/atom = 69.6628
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
43904.506144134

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0