# 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 3.9200808867812147*${_u_distance}
variable latticeconst_converted equal 3.9200808867812147*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008088678121
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00049901 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0168928467    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*${_u_distance})
variable      V0_metal equal 60240.0168928467/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0168928467*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0168928467 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22938.795   -22938.795   -23079.989   -23079.989       273.15       273.15    60240.017    60240.017    2535.8185    2535.8185 
    1000   -22775.527   -22775.527   -22920.646   -22920.646    280.74152    280.74152    60933.904    60933.904   -3095.4558   -3095.4558 
Loop time of 24.6849 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.500 ns/day, 6.857 hours/ns, 40.511 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.208     | 24.208     | 24.208     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11292    | 0.11292    | 0.11292    |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.30204    | 0.30204    | 0.30204    |   0.0 |  1.22
Other   |            | 0.06161    |            |       |  0.25

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22775.527   -22775.527   -22920.646   -22920.646    280.74152    280.74152    60933.904    60933.904   -3095.4558   -3095.4558 
    2000   -22794.828   -22794.828   -22925.628   -22925.628    253.04239    253.04239    60881.846    60881.846   -1915.2371   -1915.2371 
Loop time of 24.8299 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.480 ns/day, 6.897 hours/ns, 40.274 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.314     | 24.314     | 24.314     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073754   | 0.073754   | 0.073754   |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4004     | 0.4004     | 0.4004     |   0.0 |  1.61
Other   |            | 0.04121    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571236 ave 571236 max 571236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571236
Ave neighs/atom = 142.809
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22794.828   -22794.828   -22925.628   -22925.628    253.04239    253.04239    60881.846    60881.846   -1915.2371   -1915.2371 
    3000   -22783.904   -22783.904   -22928.254   -22928.254    279.25493    279.25493    60858.565    60858.565   -1045.9319   -1045.9319 
Loop time of 24.9292 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.925 hours/ns, 40.114 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    | 24.424     | 24.424     | 24.424     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12331    | 0.12331    | 0.12331    |   0.0 |  0.49
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  1.37
Other   |            | 0.04123    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570848 ave 570848 max 570848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570848
Ave neighs/atom = 142.712
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22783.904   -22783.904   -22928.254   -22928.254    279.25493    279.25493    60858.565    60858.565   -1045.9319   -1045.9319 
    4000   -22793.126   -22793.126   -22932.291   -22932.291    269.22296    269.22296    60824.037    60824.037   -309.86923   -309.86923 
Loop time of 25.4802 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.391 ns/day, 7.078 hours/ns, 39.246 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.911     | 24.911     | 24.911     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093741   | 0.093741   | 0.093741   |   0.0 |  0.37
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45388    | 0.45388    | 0.45388    |   0.0 |  1.78
Other   |            | 0.0213     |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570944 ave 570944 max 570944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570944
Ave neighs/atom = 142.736
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22793.126   -22793.126   -22932.291   -22932.291    269.22296    269.22296    60824.037    60824.037   -309.86923   -309.86923 
    5000   -22791.286   -22791.286   -22927.684   -22927.684    263.87035    263.87035     60847.06     60847.06   -706.57958   -706.57958 
Loop time of 25.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.026 hours/ns, 39.538 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.745     | 24.745     | 24.745     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094234   | 0.094234   | 0.094234   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43179    | 0.43179    | 0.43179    |   0.0 |  1.71
Other   |            | 0.02143    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570530 ave 570530 max 570530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570530
Ave neighs/atom = 142.632
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 = 271.395110281311, Press = 82.0245944683251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22791.286   -22791.286   -22927.684   -22927.684    263.87035    263.87035     60847.06     60847.06   -706.57958   -706.57958 
    6000   -22790.823   -22790.823   -22930.999   -22930.999    271.18022    271.18022    60837.304    60837.304   -792.30345   -792.30345 
Loop time of 24.8301 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.480 ns/day, 6.897 hours/ns, 40.274 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.443     | 24.443     | 24.443     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053262   | 0.053262   | 0.053262   |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3119     | 0.3119     | 0.3119     |   0.0 |  1.26
Other   |            | 0.02169    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571150 ave 571150 max 571150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571150
Ave neighs/atom = 142.787
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 = 273.054975174439, Press = 22.9391639862542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22790.823   -22790.823   -22930.999   -22930.999    271.18022    271.18022    60837.304    60837.304   -792.30345   -792.30345 
    7000   -22789.871   -22789.871   -22931.172   -22931.172    273.35749    273.35749    60862.348    60862.348   -1747.4897   -1747.4897 
Loop time of 26.1024 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.310 ns/day, 7.251 hours/ns, 38.311 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.661     | 25.661     | 25.661     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11361    | 0.11361    | 0.11361    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26637    | 0.26637    | 0.26637    |   0.0 |  1.02
Other   |            | 0.06163    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570906 ave 570906 max 570906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570906
Ave neighs/atom = 142.726
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 = 273.336731736081, Press = 18.3048643934789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22789.871   -22789.871   -22931.172   -22931.172    273.35749    273.35749    60862.348    60862.348   -1747.4897   -1747.4897 
    8000   -22786.744   -22786.744   -22929.903   -22929.903    276.94951    276.94951    60862.205    60862.205   -1493.4442   -1493.4442 
Loop time of 24.0803 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.588 ns/day, 6.689 hours/ns, 41.528 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    | 23.48      | 23.48      | 23.48      |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15345    | 0.15345    | 0.15345    |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4057     | 0.4057     | 0.4057     |   0.0 |  1.68
Other   |            | 0.04137    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570836 ave 570836 max 570836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570836
Ave neighs/atom = 142.709
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 = 273.216486648084, Press = 7.2825608231428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22786.744   -22786.744   -22929.903   -22929.903    276.94951    276.94951    60862.205    60862.205   -1493.4442   -1493.4442 
    9000   -22791.297   -22791.297   -22931.205   -22931.205    270.66129    270.66129     60861.91     60861.91   -1721.9456   -1721.9456 
Loop time of 25.9281 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.332 ns/day, 7.202 hours/ns, 38.568 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.488     | 25.488     | 25.488     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072881   | 0.072881   | 0.072881   |   0.0 |  0.28
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.28575    | 0.28575    | 0.28575    |   0.0 |  1.10
Other   |            | 0.08104    |            |       |  0.31

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570674 ave 570674 max 570674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570674
Ave neighs/atom = 142.668
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 = 272.899000571193, Press = 5.0264739060742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22791.297   -22791.297   -22931.205   -22931.205    270.66129    270.66129     60861.91     60861.91   -1721.9456   -1721.9456 
   10000   -22789.721   -22789.721   -22930.154   -22930.154    271.67575    271.67575    60850.261    60850.261   -1123.0409   -1123.0409 
Loop time of 25.7818 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.351 ns/day, 7.162 hours/ns, 38.787 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    | 25.18      | 25.18      | 25.18      |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13384    | 0.13384    | 0.13384    |   0.0 |  0.52
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.40601    | 0.40601    | 0.40601    |   0.0 |  1.57
Other   |            | 0.06149    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570676 ave 570676 max 570676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570676
Ave neighs/atom = 142.669
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 = 273.221336434379, Press = 4.03119899367406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22789.721   -22789.721   -22930.154   -22930.154    271.67575    271.67575    60850.261    60850.261   -1123.0409   -1123.0409 
   11000   -22783.804   -22783.804   -22927.464   -22927.464     277.9201     277.9201     60825.08     60825.08    300.70384    300.70384 
Loop time of 25.7989 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.349 ns/day, 7.166 hours/ns, 38.761 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.347     | 25.347     | 25.347     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073495   | 0.073495   | 0.073495   |   0.0 |  0.28
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33735    | 0.33735    | 0.33735    |   0.0 |  1.31
Other   |            | 0.04147    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570628 ave 570628 max 570628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570628
Ave neighs/atom = 142.657
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 = 273.307667441671, Press = -1.22500507045382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22783.804   -22783.804   -22927.464   -22927.464     277.9201     277.9201     60825.08     60825.08    300.70384    300.70384 
   12000   -22792.265   -22792.265   -22932.321   -22932.321     270.9476     270.9476    60822.625    60822.625   -316.24403   -316.24403 
Loop time of 26.0071 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.322 ns/day, 7.224 hours/ns, 38.451 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.495     | 25.495     | 25.495     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13336    | 0.13336    | 0.13336    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33782    | 0.33782    | 0.33782    |   0.0 |  1.30
Other   |            | 0.04129    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571148 ave 571148 max 571148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571148
Ave neighs/atom = 142.787
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 = 273.374506432272, Press = -4.39195983472164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22792.265   -22792.265   -22932.321   -22932.321     270.9476     270.9476    60822.625    60822.625   -316.24403   -316.24403 
   13000   -22788.758   -22788.758    -22932.98    -22932.98    279.00707    279.00707    60809.039    60809.039    383.10508    383.10508 
Loop time of 24.7968 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.484 ns/day, 6.888 hours/ns, 40.328 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.273     | 24.273     | 24.273     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093392   | 0.093392   | 0.093392   |   0.0 |  0.38
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32909    | 0.32909    | 0.32909    |   0.0 |  1.33
Other   |            | 0.1016     |            |       |  0.41

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570756 ave 570756 max 570756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570756
Ave neighs/atom = 142.689
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 = 273.227090720801, Press = -3.88538977955706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22788.758   -22788.758    -22932.98    -22932.98    279.00707    279.00707    60809.039    60809.039    383.10508    383.10508 
   14000   -22790.856   -22790.856   -22932.966   -22932.966    274.92138    274.92138    60793.196    60793.196    897.30564    897.30564 
Loop time of 24.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.594 ns/day, 6.678 hours/ns, 41.599 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    | 23.58      | 23.58      | 23.58      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083242   | 0.083242   | 0.083242   |   0.0 |  0.35
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29481    | 0.29481    | 0.29481    |   0.0 |  1.23
Other   |            | 0.08139    |            |       |  0.34

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570604 ave 570604 max 570604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570604
Ave neighs/atom = 142.651
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 = 273.206000295702, Press = -3.58563934500179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22790.856   -22790.856   -22932.966   -22932.966    274.92138    274.92138    60793.196    60793.196    897.30564    897.30564 
   15000   -22789.306   -22789.306   -22932.618   -22932.618    277.24769    277.24769    60810.016    60810.016    261.62504    261.62504 
Loop time of 27.5268 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.139 ns/day, 7.646 hours/ns, 36.328 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.049     | 27.049     | 27.049     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13284    | 0.13284    | 0.13284    |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32401    | 0.32401    | 0.32401    |   0.0 |  1.18
Other   |            | 0.02133    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570984 ave 570984 max 570984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570984
Ave neighs/atom = 142.746
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 = 273.246310403337, Press = -1.95539317811783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22789.306   -22789.306   -22932.618   -22932.618    277.24769    277.24769    60810.016    60810.016    261.62504    261.62504 
   16000   -22790.227   -22790.227    -22933.22    -22933.22    276.62986    276.62986    60815.744    60815.744   -57.029281   -57.029281 
Loop time of 29.3927 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.940 ns/day, 8.165 hours/ns, 34.022 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.713     | 28.713     | 28.713     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13364    | 0.13364    | 0.13364    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46425    | 0.46425    | 0.46425    |   0.0 |  1.58
Other   |            | 0.08146    |            |       |  0.28

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570758 ave 570758 max 570758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570758
Ave neighs/atom = 142.69
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 = 273.265565192782, Press = 0.527008710142834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22790.227   -22790.227    -22933.22    -22933.22    276.62986    276.62986    60815.744    60815.744   -57.029281   -57.029281 
   17000    -22786.39    -22786.39    -22929.71    -22929.71    277.26337    277.26337    60866.562    60866.562   -1686.3922   -1686.3922 
Loop time of 27.6098 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.129 ns/day, 7.669 hours/ns, 36.219 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.042     | 27.042     | 27.042     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.48
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.41308    | 0.41308    | 0.41308    |   0.0 |  1.50
Other   |            | 0.02114    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570512 ave 570512 max 570512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570512
Ave neighs/atom = 142.628
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 = 273.236197557153, Press = 2.19709297223501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -22786.39    -22786.39    -22929.71    -22929.71    277.26337    277.26337    60866.562    60866.562   -1686.3922   -1686.3922 
   18000   -22790.638   -22790.638   -22931.673   -22931.673    272.84175    272.84175    60829.065    60829.065   -364.62496   -364.62496 
Loop time of 28.9605 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.983 ns/day, 8.045 hours/ns, 34.530 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.301     | 28.301     | 28.301     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14341    | 0.14341    | 0.14341    |   0.0 |  0.50
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.43505    | 0.43505    | 0.43505    |   0.0 |  1.50
Other   |            | 0.08151    |            |       |  0.28

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570370 ave 570370 max 570370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570370
Ave neighs/atom = 142.593
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 = 273.362247737684, Press = 1.07441108001728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22790.638   -22790.638   -22931.673   -22931.673    272.84175    272.84175    60829.065    60829.065   -364.62496   -364.62496 
   19000   -22789.723   -22789.723   -22929.037   -22929.037     269.5139     269.5139    60843.599    60843.599   -695.45467   -695.45467 
Loop time of 25.671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.366 ns/day, 7.131 hours/ns, 38.954 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.191     | 25.191     | 25.191     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11257    | 0.11257    | 0.11257    |   0.0 |  0.44
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.3336     | 0.3336     | 0.3336     |   0.0 |  1.30
Other   |            | 0.03406    |            |       |  0.13

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571066 ave 571066 max 571066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571066
Ave neighs/atom = 142.767
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 = 273.356907653051, Press = 0.598285225894971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22789.723   -22789.723   -22929.037   -22929.037     269.5139     269.5139    60843.599    60843.599   -695.45467   -695.45467 
   20000   -22792.735   -22792.735   -22932.818   -22932.818    270.99929    270.99929    60760.536    60760.536    2085.3085    2085.3085 
Loop time of 25.7554 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.355 ns/day, 7.154 hours/ns, 38.827 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.317     | 25.317     | 25.317     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1136     | 0.1136     | 0.1136     |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28335    | 0.28335    | 0.28335    |   0.0 |  1.10
Other   |            | 0.0411     |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570872 ave 570872 max 570872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570872
Ave neighs/atom = 142.718
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 = 273.232819489808, Press = 0.823057864464333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22792.735   -22792.735   -22932.818   -22932.818    270.99929    270.99929    60760.536    60760.536    2085.3085    2085.3085 
   21000   -22785.075   -22785.075   -22929.466   -22929.466    279.33496    279.33496    60779.035    60779.035    2009.0995    2009.0995 
Loop time of 27.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.168 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.141     | 27.141     | 27.141     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11283    | 0.11283    | 0.11283    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31318    | 0.31318    | 0.31318    |   0.0 |  1.13
Other   |            | 0.08133    |            |       |  0.29

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  570962 ave 570962 max 570962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 570962
Ave neighs/atom = 142.74
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 = 273.218066870182, Press = 0.213550710348403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22785.075   -22785.075   -22929.466   -22929.466    279.33496    279.33496    60779.035    60779.035    2009.0995    2009.0995 
   22000   -22784.734   -22784.734   -22928.677   -22928.677    278.46657    278.46657    60818.355    60818.355    511.16983    511.16983 
Loop time of 24.8863 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.472 ns/day, 6.913 hours/ns, 40.183 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.341     | 24.341     | 24.341     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38141    | 0.38141    | 0.38141    |   0.0 |  1.53
Other   |            | 0.05101    |            |       |  0.20

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571128 ave 571128 max 571128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571128
Ave neighs/atom = 142.782
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 = 273.221044176463, Press = -0.274356533110111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22784.734   -22784.734   -22928.677   -22928.677    278.46657    278.46657    60818.355    60818.355    511.16983    511.16983 
   23000   -22790.383   -22790.383   -22932.918   -22932.918    275.74373    275.74373    60796.139    60796.139     740.7947     740.7947 
Loop time of 24.7742 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.488 ns/day, 6.882 hours/ns, 40.365 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.257     | 24.257     | 24.257     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092639   | 0.092639   | 0.092639   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.403      | 0.403      | 0.403      |   0.0 |  1.63
Other   |            | 0.02118    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  571256 ave 571256 max 571256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571256
Ave neighs/atom = 142.814
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
60821.7211720195

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0