# 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 3.150138273835182*${_u_distance}
variable latticeconst_converted equal 3.150138273835182*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15013827383518
Lattice spacing in x,y,z = 3.15014 3.15014 3.15014
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5014 31.5014 31.5014)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.02033 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_000
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31259.9912470721    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31259.9912470721/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31259.9912470721/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31259.9912470721/(1*1*${_u_distance})
variable      V0_metal equal 31259.9912470721/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31259.9912470721*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31259.9912470721 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 = 8.10022
  ghost atom cutoff = 8.10022
  binsize = 4.05011, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.10022
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13554.595   -13554.595   -13620.007   -13620.007       253.15       253.15    31259.991    31259.991    2235.0709    2235.0709 
    1000   -13489.127   -13489.127    -13553.89    -13553.89    250.63856    250.63856    31360.054    31360.054   -43.142991   -43.142991 
Loop time of 13.6338 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.337 ns/day, 3.787 hours/ns, 73.347 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.309     | 13.309     | 13.309     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052611   | 0.052611   | 0.052611   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23956    | 0.23956    | 0.23956    |   0.0 |  1.76
Other   |            | 0.03217    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13489.127   -13489.127    -13553.89    -13553.89    250.63856    250.63856    31360.054    31360.054   -43.142991   -43.142991 
    2000   -13487.047   -13487.047   -13552.835   -13552.835    254.60558    254.60558    31382.648    31382.648   -1874.3477   -1874.3477 
Loop time of 15.1073 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.719 ns/day, 4.196 hours/ns, 66.193 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.627     | 14.627     | 14.627     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11313    | 0.11313    | 0.11313    |   0.0 |  0.75
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29518    | 0.29518    | 0.29518    |   0.0 |  1.95
Other   |            | 0.07239    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276790 ave 276790 max 276790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276790
Ave neighs/atom = 138.395
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13487.047   -13487.047   -13552.835   -13552.835    254.60558    254.60558    31382.648    31382.648   -1874.3477   -1874.3477 
    3000   -13490.258   -13490.258    -13555.42    -13555.42    252.18363    252.18363    31374.935    31374.935   -1449.4901   -1449.4901 
Loop time of 14.7136 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.872 ns/day, 4.087 hours/ns, 67.964 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.244     | 14.244     | 14.244     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13296    | 0.13296    | 0.13296    |   0.0 |  0.90
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.30464    | 0.30464    | 0.30464    |   0.0 |  2.07
Other   |            | 0.03239    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276700 ave 276700 max 276700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276700
Ave neighs/atom = 138.35
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13490.258   -13490.258    -13555.42    -13555.42    252.18363    252.18363    31374.935    31374.935   -1449.4901   -1449.4901 
    4000   -13487.128   -13487.128   -13552.491   -13552.491    252.96043    252.96043    31344.573    31344.573    1386.7664    1386.7664 
Loop time of 13.9354 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.200 ns/day, 3.871 hours/ns, 71.760 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.617     | 13.617     | 13.617     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09249    | 0.09249    | 0.09249    |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.1838     | 0.1838     | 0.1838     |   0.0 |  1.32
Other   |            | 0.04219    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276870 ave 276870 max 276870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276870
Ave neighs/atom = 138.435
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13487.128   -13487.128   -13552.491   -13552.491    252.96043    252.96043    31344.573    31344.573    1386.7664    1386.7664 
    5000   -13489.831   -13489.831   -13554.792   -13554.792    251.40631    251.40631     31392.27     31392.27   -2980.5579   -2980.5579 
Loop time of 14.4153 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.994 ns/day, 4.004 hours/ns, 69.371 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.185     | 14.185     | 14.185     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032808   | 0.032808   | 0.032808   |   0.0 |  0.23
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16503    | 0.16503    | 0.16503    |   0.0 |  1.14
Other   |            | 0.03224    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277068 ave 277068 max 277068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277068
Ave neighs/atom = 138.534
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 = 253.661010108514, Press = 171.116692829525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13489.831   -13489.831   -13554.792   -13554.792    251.40631    251.40631     31392.27     31392.27   -2980.5579   -2980.5579 
    6000   -13487.564   -13487.564   -13557.016   -13557.016    268.78688    268.78688    31374.968    31374.968   -1512.5446   -1512.5446 
Loop time of 14.5207 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.950 ns/day, 4.034 hours/ns, 68.867 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.088     | 14.088     | 14.088     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1529     | 0.1529     | 0.1529     |   0.0 |  1.05
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.2471     | 0.2471     | 0.2471     |   0.0 |  1.70
Other   |            | 0.03229    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276468 ave 276468 max 276468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276468
Ave neighs/atom = 138.234
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 = 252.602936437682, Press = -89.670165474738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13487.564   -13487.564   -13557.016   -13557.016    268.78688    268.78688    31374.968    31374.968   -1512.5446   -1512.5446 
    7000   -13488.584   -13488.584   -13554.551   -13554.551    255.29894    255.29894    31346.391    31346.391    1121.0174    1121.0174 
Loop time of 14.1711 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.097 ns/day, 3.936 hours/ns, 70.566 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.867     | 13.867     | 13.867     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052813   | 0.052813   | 0.052813   |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.2389     | 0.2389     | 0.2389     |   0.0 |  1.69
Other   |            | 0.01231    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276590 ave 276590 max 276590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276590
Ave neighs/atom = 138.295
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 = 253.163299355345, Press = 8.18336185666325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13488.584   -13488.584   -13554.551   -13554.551    255.29894    255.29894    31346.391    31346.391    1121.0174    1121.0174 
    8000   -13489.603   -13489.603   -13558.701   -13558.701    267.41684    267.41684    31381.018    31381.018   -2131.0007   -2131.0007 
Loop time of 15.7676 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.480 ns/day, 4.380 hours/ns, 63.421 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.515     | 15.515     | 15.515     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073365   | 0.073365   | 0.073365   |   0.0 |  0.47
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16721    | 0.16721    | 0.16721    |   0.0 |  1.06
Other   |            | 0.01225    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277036 ave 277036 max 277036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277036
Ave neighs/atom = 138.518
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 = 253.062220718963, Press = -12.0070369033657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13489.603   -13489.603   -13558.701   -13558.701    267.41684    267.41684    31381.018    31381.018   -2131.0007   -2131.0007 
    9000   -13486.328   -13486.328    -13549.63    -13549.63     244.9853     244.9853    31322.208    31322.208    3375.4357    3375.4357 
Loop time of 16.637 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.193 ns/day, 4.621 hours/ns, 60.107 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.286     | 16.286     | 16.286     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092818   | 0.092818   | 0.092818   |   0.0 |  0.56
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20637    | 0.20637    | 0.20637    |   0.0 |  1.24
Other   |            | 0.05225    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276162 ave 276162 max 276162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276162
Ave neighs/atom = 138.081
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 = 253.559859390265, Press = -10.1607835505095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13486.328   -13486.328    -13549.63    -13549.63     244.9853     244.9853    31322.208    31322.208    3375.4357    3375.4357 
   10000   -13490.387   -13490.387   -13551.123   -13551.123    235.05299    235.05299     31349.54     31349.54    941.74967    941.74967 
Loop time of 16.6518 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.189 ns/day, 4.626 hours/ns, 60.053 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.18      | 16.18      | 16.18      |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.80
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28691    | 0.28691    | 0.28691    |   0.0 |  1.72
Other   |            | 0.05222    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277878 ave 277878 max 277878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277878
Ave neighs/atom = 138.939
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 = 253.836999943211, Press = 8.89080376726981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13490.387   -13490.387   -13551.123   -13551.123    235.05299    235.05299     31349.54     31349.54    941.74967    941.74967 
   11000   -13488.929   -13488.929   -13554.663   -13554.663    254.39764    254.39764    31384.535    31384.535   -2296.9544   -2296.9544 
Loop time of 16.6774 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.181 ns/day, 4.633 hours/ns, 59.961 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.186     | 16.186     | 16.186     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30605    | 0.30605    | 0.30605    |   0.0 |  1.84
Other   |            | 0.05234    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277182 ave 277182 max 277182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277182
Ave neighs/atom = 138.591
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 = 253.687743106303, Press = -6.74660202292185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13488.929   -13488.929   -13554.663   -13554.663    254.39764    254.39764    31384.535    31384.535   -2296.9544   -2296.9544 
   12000   -13486.893   -13486.893   -13555.752   -13555.752    266.49035    266.49035    31347.171    31347.171     961.2053     961.2053 
Loop time of 16.7636 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.154 ns/day, 4.657 hours/ns, 59.653 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.371     | 16.371     | 16.371     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07358    | 0.07358    | 0.07358    |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30666    | 0.30666    | 0.30666    |   0.0 |  1.83
Other   |            | 0.01226    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276636 ave 276636 max 276636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276636
Ave neighs/atom = 138.318
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 = 253.788596029155, Press = -3.37752378616198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13486.893   -13486.893   -13555.752   -13555.752    266.49035    266.49035    31347.171    31347.171     961.2053     961.2053 
   13000   -13487.994   -13487.994   -13553.537   -13553.537    253.65968    253.65968    31393.076    31393.076   -2857.7875   -2857.7875 
Loop time of 16.5699 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.214 ns/day, 4.603 hours/ns, 60.350 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.199     | 16.199     | 16.199     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11275    | 0.11275    | 0.11275    |   0.0 |  0.68
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.226      | 0.226      | 0.226      |   0.0 |  1.36
Other   |            | 0.03252    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276924 ave 276924 max 276924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276924
Ave neighs/atom = 138.462
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 = 253.508953865417, Press = 1.00065846449838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13487.994   -13487.994   -13553.537   -13553.537    253.65968    253.65968    31393.076    31393.076   -2857.7875   -2857.7875 
   14000   -13489.376   -13489.376   -13554.082   -13554.082    250.42138    250.42138    31353.013    31353.013    480.04584    480.04584 
Loop time of 16.5433 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.223 ns/day, 4.595 hours/ns, 60.447 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.131     | 16.131     | 16.131     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26639    | 0.26639    | 0.26639    |   0.0 |  1.61
Other   |            | 0.03225    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276632 ave 276632 max 276632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276632
Ave neighs/atom = 138.316
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 = 253.414045357739, Press = -10.3358098536569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13489.376   -13489.376   -13554.082   -13554.082    250.42138    250.42138    31353.013    31353.013    480.04584    480.04584 
   15000   -13487.442   -13487.442    -13552.51    -13552.51    251.82034    251.82034    31325.157    31325.157    2966.0392    2966.0392 
Loop time of 16.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.387 ns/day, 4.456 hours/ns, 62.344 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.717     | 15.717     | 15.717     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091357   | 0.091357   | 0.091357   |   0.0 |  0.57
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21948    | 0.21948    | 0.21948    |   0.0 |  1.37
Other   |            | 0.01208    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  276902 ave 276902 max 276902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276902
Ave neighs/atom = 138.451
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 = 253.356193317322, Press = 1.88569041119689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13487.442   -13487.442    -13552.51    -13552.51    251.82034    251.82034    31325.157    31325.157    2966.0392    2966.0392 
   16000   -13490.431   -13490.431   -13553.624   -13553.624    244.56353    244.56353    31364.526    31364.526   -435.28924   -435.28924 
Loop time of 15.1138 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.717 ns/day, 4.198 hours/ns, 66.165 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.742     | 14.742     | 14.742     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15356    | 0.15356    | 0.15356    |   0.0 |  1.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18648    | 0.18648    | 0.18648    |   0.0 |  1.23
Other   |            | 0.03218    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  277568 ave 277568 max 277568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277568
Ave neighs/atom = 138.784
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
31359.231060365

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0