# 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 3.614999935030937*${_u_distance}
variable latticeconst_converted equal 3.614999935030937*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61499993503094
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485897 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6308279092    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6308279092/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6308279092/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6308279092/(1*1*${_u_distance})
variable      V0_metal equal 47241.6308279092/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6308279092*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6308279092 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.95
  ghost atom cutoff = 6.95
  binsize = 3.475, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.95
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47241.631    47241.631      2958.66      2958.66 
    1000    -13887.45    -13887.45   -14025.071   -14025.071    266.23668    266.23668    47812.558    47812.558    714.94357    714.94357 
Loop time of 20.6747 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.179 ns/day, 5.743 hours/ns, 48.368 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.111     | 20.111     | 20.111     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16005    | 0.16005    | 0.16005    |   0.0 |  0.77
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36352    | 0.36352    | 0.36352    |   0.0 |  1.76
Other   |            | 0.04006    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13887.45    -13887.45   -14025.071   -14025.071    266.23668    266.23668    47812.558    47812.558    714.94357    714.94357 
    2000   -13898.875   -13898.875   -14027.648   -14027.648    249.12003    249.12003     47814.44     47814.44    242.26762    242.26762 
Loop time of 22.6615 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.813 ns/day, 6.295 hours/ns, 44.128 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.056     | 22.056     | 22.056     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10006    | 0.10006    | 0.10006    |   0.0 |  0.44
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.44526    | 0.44526    | 0.44526    |   0.0 |  1.96
Other   |            | 0.0603     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523596 ave 523596 max 523596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523596
Ave neighs/atom = 130.899
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13898.875   -13898.875   -14027.648   -14027.648    249.12003    249.12003     47814.44     47814.44    242.26762    242.26762 
    3000   -13891.803   -13891.803   -14019.182   -14019.182    246.42307    246.42307    47836.931    47836.931    415.86186    415.86186 
Loop time of 22.4173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.854 ns/day, 6.227 hours/ns, 44.608 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.035     | 22.035     | 22.035     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059876   | 0.059876   | 0.059876   |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  1.21
Other   |            | 0.04999    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524382 ave 524382 max 524382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524382
Ave neighs/atom = 131.095
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13891.803   -13891.803   -14019.182   -14019.182    246.42307    246.42307    47836.931    47836.931    415.86186    415.86186 
    4000   -13899.017   -13899.017   -14026.964   -14026.964    247.52147    247.52147    47792.371    47792.371    860.59578    860.59578 
Loop time of 22.9826 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.759 ns/day, 6.384 hours/ns, 43.511 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.385     | 22.385     | 22.385     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080536   | 0.080536   | 0.080536   |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49673    | 0.49673    | 0.49673    |   0.0 |  2.16
Other   |            | 0.02025    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522576 ave 522576 max 522576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522576
Ave neighs/atom = 130.644
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13899.017   -13899.017   -14026.964   -14026.964    247.52147    247.52147    47792.371    47792.371    860.59578    860.59578 
    5000   -13891.143   -13891.143   -14024.952   -14024.952    258.86249    258.86249    47800.202    47800.202    957.90796    957.90796 
Loop time of 22.0882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.912 ns/day, 6.136 hours/ns, 45.273 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.508     | 21.508     | 21.508     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42061    | 0.42061    | 0.42061    |   0.0 |  1.90
Other   |            | 0.03985    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524084 ave 524084 max 524084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524084
Ave neighs/atom = 131.021
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 = 256.435792642017, Press = 2.51006584587133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13891.143   -13891.143   -14024.952   -14024.952    258.86249    258.86249    47800.202    47800.202    957.90796    957.90796 
    6000   -13898.454   -13898.454   -14028.282   -14028.282    251.16091    251.16091    47811.349    47811.349    284.52131    284.52131 
Loop time of 22.6198 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.820 ns/day, 6.283 hours/ns, 44.209 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.201     | 22.201     | 22.201     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080361   | 0.080361   | 0.080361   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31851    | 0.31851    | 0.31851    |   0.0 |  1.41
Other   |            | 0.01986    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523848 ave 523848 max 523848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523848
Ave neighs/atom = 130.962
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 = 253.210103445244, Press = -26.0191379674498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13898.454   -13898.454   -14028.282   -14028.282    251.16091    251.16091    47811.349    47811.349    284.52131    284.52131 
    7000   -13894.436   -13894.436    -14023.02    -14023.02    248.75536    248.75536    47866.337    47866.337   -815.80215   -815.80215 
Loop time of 23.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.686 ns/day, 6.510 hours/ns, 42.668 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.853     | 22.853     | 22.853     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080537   | 0.080537   | 0.080537   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48311    | 0.48311    | 0.48311    |   0.0 |  2.06
Other   |            | 0.02005    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524210 ave 524210 max 524210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524210
Ave neighs/atom = 131.053
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 = 253.290993372352, Press = -14.3759453100277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13894.436   -13894.436    -14023.02    -14023.02    248.75536    248.75536    47866.337    47866.337   -815.80215   -815.80215 
    8000   -13895.314   -13895.314   -14026.261   -14026.261    253.32478    253.32478    47912.832    47912.832   -2416.9061   -2416.9061 
Loop time of 21.8977 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.946 ns/day, 6.083 hours/ns, 45.667 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.209     | 21.209     | 21.209     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16036    | 0.16036    | 0.16036    |   0.0 |  0.73
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44791    | 0.44791    | 0.44791    |   0.0 |  2.05
Other   |            | 0.08008    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522816 ave 522816 max 522816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522816
Ave neighs/atom = 130.704
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 = 253.254751361207, Press = 1.86211545498063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13895.314   -13895.314   -14026.261   -14026.261    253.32478    253.32478    47912.832    47912.832   -2416.9061   -2416.9061 
    9000   -13894.673   -13894.673   -14026.199   -14026.199    254.44572    254.44572    47835.855    47835.855   -224.93642   -224.93642 
Loop time of 22.0404 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.920 ns/day, 6.122 hours/ns, 45.371 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.492     | 21.492     | 21.492     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080139   | 0.080139   | 0.080139   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42845    | 0.42845    | 0.42845    |   0.0 |  1.94
Other   |            | 0.04003    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522470 ave 522470 max 522470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522470
Ave neighs/atom = 130.618
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 = 253.412583606815, Press = 6.00890507960873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13894.673   -13894.673   -14026.199   -14026.199    254.44572    254.44572    47835.855    47835.855   -224.93642   -224.93642 
   10000   -13895.522   -13895.522   -14026.151   -14026.151     252.7099     252.7099    47820.937    47820.937    191.82354    191.82354 
Loop time of 20.9206 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.130 ns/day, 5.811 hours/ns, 47.800 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.413     | 20.413     | 20.413     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040265   | 0.040265   | 0.040265   |   0.0 |  0.19
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.4475     | 0.4475     | 0.4475     |   0.0 |  2.14
Other   |            | 0.02009    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523642 ave 523642 max 523642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523642
Ave neighs/atom = 130.911
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 = 253.340758018784, Press = 0.928976171919365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13895.522   -13895.522   -14026.151   -14026.151     252.7099     252.7099    47820.937    47820.937    191.82354    191.82354 
   11000   -13894.379   -13894.379   -14027.566   -14027.566     257.6584     257.6584    47831.598    47831.598   -193.31786   -193.31786 
Loop time of 21.8548 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.953 ns/day, 6.071 hours/ns, 45.757 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.411     | 21.411     | 21.411     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30357    | 0.30357    | 0.30357    |   0.0 |  1.39
Other   |            | 0.01999    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523976 ave 523976 max 523976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523976
Ave neighs/atom = 130.994
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 = 253.146632647286, Press = -1.95287292978414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13894.379   -13894.379   -14027.566   -14027.566     257.6584     257.6584    47831.598    47831.598   -193.31786   -193.31786 
   12000   -13891.942   -13891.942   -14024.755   -14024.755    256.93706    256.93706    47852.221    47852.221    -491.2574    -491.2574 
Loop time of 22.3529 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.785     | 21.785     | 21.785     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080108   | 0.080108   | 0.080108   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4679     | 0.4679     | 0.4679     |   0.0 |  2.09
Other   |            | 0.02006    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524538 ave 524538 max 524538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524538
Ave neighs/atom = 131.135
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 = 253.218309427732, Press = -3.87802364516085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13891.942   -13891.942   -14024.755   -14024.755    256.93706    256.93706    47852.221    47852.221    -491.2574    -491.2574 
   13000   -13896.263   -13896.263   -14024.232   -14024.232    247.56502    247.56502     47865.38     47865.38   -920.87809   -920.87809 
Loop time of 20.3482 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.246 ns/day, 5.652 hours/ns, 49.144 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.873     | 19.873     | 19.873     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061332   | 0.061332   | 0.061332   |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37348    | 0.37348    | 0.37348    |   0.0 |  1.84
Other   |            | 0.04032    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523038 ave 523038 max 523038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523038
Ave neighs/atom = 130.76
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 = 253.279021842976, Press = -1.00035469622978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13896.263   -13896.263   -14024.232   -14024.232    247.56502    247.56502     47865.38     47865.38   -920.87809   -920.87809 
   14000   -13896.047   -13896.047   -14026.078   -14026.078    251.55332    251.55332    47840.982    47840.982   -425.29114   -425.29114 
Loop time of 19.5713 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.415 ns/day, 5.436 hours/ns, 51.095 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.047     | 19.047     | 19.047     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081125   | 0.081125   | 0.081125   |   0.0 |  0.41
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42242    | 0.42242    | 0.42242    |   0.0 |  2.16
Other   |            | 0.02021    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523198 ave 523198 max 523198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523198
Ave neighs/atom = 130.799
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 = 253.057044501783, Press = 2.84304340464844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13896.047   -13896.047   -14026.078   -14026.078    251.55332    251.55332    47840.982    47840.982   -425.29114   -425.29114 
   15000   -13897.878   -13897.878   -14027.413   -14027.413    250.59356    250.59356    47799.246    47799.246    597.50148    597.50148 
Loop time of 20.2264 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.272 ns/day, 5.618 hours/ns, 49.440 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.668     | 19.668     | 19.668     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43763    | 0.43763    | 0.43763    |   0.0 |  2.16
Other   |            | 0.02005    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523362 ave 523362 max 523362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523362
Ave neighs/atom = 130.84
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 = 252.970192475253, Press = 3.24416625756691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13897.878   -13897.878   -14027.413   -14027.413    250.59356    250.59356    47799.246    47799.246    597.50148    597.50148 
   16000   -13893.234   -13893.234   -14024.816   -14024.816    254.55549    254.55549    47793.099    47793.099    1118.0673    1118.0673 
Loop time of 19.2755 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.482 ns/day, 5.354 hours/ns, 51.879 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.85      | 18.85      | 18.85      |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070161   | 0.070161   | 0.070161   |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31537    | 0.31537    | 0.31537    |   0.0 |  1.64
Other   |            | 0.03998    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524000 ave 524000 max 524000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524000
Ave neighs/atom = 131
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 = 252.987317704792, Press = 0.825861190435754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13893.234   -13893.234   -14024.816   -14024.816    254.55549    254.55549    47793.099    47793.099    1118.0673    1118.0673 
   17000   -13895.114   -13895.114   -14026.387   -14026.387    253.95678    253.95678    47776.711    47776.711    1428.6667    1428.6667 
Loop time of 18.9449 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.561 ns/day, 5.262 hours/ns, 52.785 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.323     | 18.323     | 18.323     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090378   | 0.090378   | 0.090378   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44059    | 0.44059    | 0.44059    |   0.0 |  2.33
Other   |            | 0.09074    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523476 ave 523476 max 523476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523476
Ave neighs/atom = 130.869
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 = 253.008301617406, Press = -0.411537339837551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13895.114   -13895.114   -14026.387   -14026.387    253.95678    253.95678    47776.711    47776.711    1428.6667    1428.6667 
   18000   -13890.848   -13890.848   -14022.884   -14022.884    255.43265    255.43265     47788.86     47788.86    1440.0197    1440.0197 
Loop time of 19.3914 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.456 ns/day, 5.387 hours/ns, 51.569 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    | 18.841     | 18.841     | 18.841     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060588   | 0.060588   | 0.060588   |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38915    | 0.38915    | 0.38915    |   0.0 |  2.01
Other   |            | 0.1003     |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523840 ave 523840 max 523840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523840
Ave neighs/atom = 130.96
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 = 253.162736995228, Press = -2.59779385438201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13890.848   -13890.848   -14022.884   -14022.884    255.43265    255.43265     47788.86     47788.86    1440.0197    1440.0197 
   19000   -13892.761   -13892.761   -14024.588   -14024.588    255.02848    255.02848     47795.36     47795.36    1107.2781    1107.2781 
Loop time of 19.1958 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.501 ns/day, 5.332 hours/ns, 52.095 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.688     | 18.688     | 18.688     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10012    | 0.10012    | 0.10012    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34972    | 0.34972    | 0.34972    |   0.0 |  1.82
Other   |            | 0.05825    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523328 ave 523328 max 523328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523328
Ave neighs/atom = 130.832
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 = 253.180063583411, Press = -5.67155932203347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13892.761   -13892.761   -14024.588   -14024.588    255.02848    255.02848     47795.36     47795.36    1107.2781    1107.2781 
   20000   -13895.889   -13895.889   -14025.997   -14025.997    251.70297    251.70297     47834.46     47834.46   -189.82726   -189.82726 
Loop time of 17.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.811 ns/day, 4.989 hours/ns, 55.683 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.522     | 17.522     | 17.522     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080183   | 0.080183   | 0.080183   |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27636    | 0.27636    | 0.27636    |   0.0 |  1.54
Other   |            | 0.0802     |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524186 ave 524186 max 524186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524186
Ave neighs/atom = 131.047
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 = 253.175949262081, Press = -2.83173984976142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13895.889   -13895.889   -14025.997   -14025.997    251.70297    251.70297     47834.46     47834.46   -189.82726   -189.82726 
   21000   -13892.501   -13892.501   -14024.728   -14024.728    255.80322    255.80322     47856.02     47856.02   -608.54073   -608.54073 
Loop time of 19.5355 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.423 ns/day, 5.427 hours/ns, 51.189 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.049     | 19.049     | 19.049     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059916   | 0.059916   | 0.059916   |   0.0 |  0.31
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40633    | 0.40633    | 0.40633    |   0.0 |  2.08
Other   |            | 0.02017    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523630 ave 523630 max 523630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523630
Ave neighs/atom = 130.907
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 = 253.26496332311, Press = -1.59591635618839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13892.501   -13892.501   -14024.728   -14024.728    255.80322    255.80322     47856.02     47856.02   -608.54073   -608.54073 
   22000   -13895.426   -13895.426   -14026.869   -14026.869    254.28587    254.28587    47861.578    47861.578   -1032.8603   -1032.8603 
Loop time of 19.6589 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.395 ns/day, 5.461 hours/ns, 50.867 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    | 19.262     | 19.262     | 19.262     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05987    | 0.05987    | 0.05987    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31717    | 0.31717    | 0.31717    |   0.0 |  1.61
Other   |            | 0.01988    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523042 ave 523042 max 523042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523042
Ave neighs/atom = 130.761
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 = 253.30268231409, Press = -1.20404614191317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13895.426   -13895.426   -14026.869   -14026.869    254.28587    254.28587    47861.578    47861.578   -1032.8603   -1032.8603 
   23000   -13895.298   -13895.298   -14024.014   -14024.014    249.01142    249.01142    47896.668    47896.668   -1720.8526   -1720.8526 
Loop time of 19.7449 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.376 ns/day, 5.485 hours/ns, 50.646 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.307     | 19.307     | 19.307     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060262   | 0.060262   | 0.060262   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35784    | 0.35784    | 0.35784    |   0.0 |  1.81
Other   |            | 0.02004    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  523440 ave 523440 max 523440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 523440
Ave neighs/atom = 130.86
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 = 253.304879195136, Press = 0.206439512574228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13895.298   -13895.298   -14024.014   -14024.014    249.01142    249.01142    47896.668    47896.668   -1720.8526   -1720.8526 
   24000   -13894.304   -13894.304   -14024.318   -14024.318    251.52046    251.52046    47874.369    47874.369    -1162.092    -1162.092 
Loop time of 19.555 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.418 ns/day, 5.432 hours/ns, 51.138 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    | 18.946     | 18.946     | 18.946     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040035   | 0.040035   | 0.040035   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52915    | 0.52915    | 0.52915    |   0.0 |  2.71
Other   |            | 0.04003    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522906 ave 522906 max 522906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522906
Ave neighs/atom = 130.726
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 = 253.282824459213, Press = 3.20617264937249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13894.304   -13894.304   -14024.318   -14024.318    251.52046    251.52046    47874.369    47874.369    -1162.092    -1162.092 
   25000   -13899.913   -13899.913   -14028.146   -14028.146    248.07546    248.07546    47789.231    47789.231    827.73285    827.73285 
Loop time of 18.0289 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.792 ns/day, 5.008 hours/ns, 55.466 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.62      | 17.62      | 17.62      |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070958   | 0.070958   | 0.070958   |   0.0 |  0.39
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31699    | 0.31699    | 0.31699    |   0.0 |  1.76
Other   |            | 0.02045    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  522802 ave 522802 max 522802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 522802
Ave neighs/atom = 130.701
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 = 253.230795511541, Press = 1.49683753785008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13899.913   -13899.913   -14028.146   -14028.146    248.07546    248.07546    47789.231    47789.231    827.73285    827.73285 
   26000   -13896.993   -13896.993   -14026.627   -14026.627    250.78726    250.78726     47780.09     47780.09    1227.6096    1227.6096 
Loop time of 18.7508 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.608 ns/day, 5.209 hours/ns, 53.331 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.349     | 18.349     | 18.349     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060921   | 0.060921   | 0.060921   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30098    | 0.30098    | 0.30098    |   0.0 |  1.61
Other   |            | 0.04006    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  524560 ave 524560 max 524560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524560
Ave neighs/atom = 131.14
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47828.8465437168

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0