# 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 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.660072 28.660072 28.660072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Cr
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXRUqPN2/FeCrW_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXRUqPN2/FeCrW_s.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_699257350704_001#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8121.5563   -8121.5563   -8202.4715   -8202.4715       313.15       313.15    23541.376    23541.376    3671.2671    3671.2671 
    1000   -8040.7388   -8040.7388   -8123.2414   -8123.2414     319.2936     319.2936    23625.701    23625.701   -2009.2724   -2009.2724 
Loop time of 40.4476 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.136 ns/day, 11.235 hours/ns, 24.723 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.906     | 39.906     | 39.906     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12688    | 0.12688    | 0.12688    |   0.0 |  0.31
Output  | 0.0002372  | 0.0002372  | 0.0002372  |   0.0 |  0.00
Modify  | 0.34938    | 0.34938    | 0.34938    |   0.0 |  0.86
Other   |            | 0.06512    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8040.7388   -8040.7388   -8123.2414   -8123.2414     319.2936     319.2936    23625.701    23625.701   -2009.2724   -2009.2724 
    2000   -8037.7891   -8037.7891   -8123.6764   -8123.6764    332.39257    332.39257    23638.835    23638.835   -2657.6139   -2657.6139 
Loop time of 41.022 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.106 ns/day, 11.395 hours/ns, 24.377 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.479     | 40.479     | 40.479     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.31
Output  | 0.00019122 | 0.00019122 | 0.00019122 |   0.0 |  0.00
Modify  | 0.35139    | 0.35139    | 0.35139    |   0.0 |  0.86
Other   |            | 0.06539    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137132.0 ave      137132 max      137132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137132
Ave neighs/atom = 68.566000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8037.7891   -8037.7891   -8123.6764   -8123.6764    332.39257    332.39257    23638.835    23638.835   -2657.6139   -2657.6139 
    3000   -8042.4577   -8042.4577   -8115.8559   -8115.8559    284.05868    284.05868    23558.973    23558.973      3928.88      3928.88 
Loop time of 42.069 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.054 ns/day, 11.686 hours/ns, 23.770 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.514     | 41.514     | 41.514     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12817    | 0.12817    | 0.12817    |   0.0 |  0.30
Output  | 0.00019236 | 0.00019236 | 0.00019236 |   0.0 |  0.00
Modify  | 0.36188    | 0.36188    | 0.36188    |   0.0 |  0.86
Other   |            | 0.06428    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136927.0 ave      136927 max      136927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136927
Ave neighs/atom = 68.463500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8042.4577   -8042.4577   -8115.8559   -8115.8559    284.05868    284.05868    23558.973    23558.973      3928.88      3928.88 
    4000   -8037.8761   -8037.8761   -8119.4834   -8119.4834    315.82883    315.82883    23631.195    23631.195   -2153.3758   -2153.3758 
Loop time of 41.189 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.098 ns/day, 11.441 hours/ns, 24.278 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.645     | 40.645     | 40.645     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1262     | 0.1262     | 0.1262     |   0.0 |  0.31
Output  | 0.00019451 | 0.00019451 | 0.00019451 |   0.0 |  0.00
Modify  | 0.35218    | 0.35218    | 0.35218    |   0.0 |  0.86
Other   |            | 0.06512    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137621.0 ave      137621 max      137621 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137621
Ave neighs/atom = 68.810500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8037.8761   -8037.8761   -8119.4834   -8119.4834    315.82883    315.82883    23631.195    23631.195   -2153.3758   -2153.3758 
    5000   -8041.7969   -8041.7969     -8121.26     -8121.26    307.53046    307.53046    23591.504    23591.504    1447.7622    1447.7622 
Loop time of 42.9116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.920 hours/ns, 23.304 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.338     | 42.338     | 42.338     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13148    | 0.13148    | 0.13148    |   0.0 |  0.31
Output  | 0.00018447 | 0.00018447 | 0.00018447 |   0.0 |  0.00
Modify  | 0.37697    | 0.37697    | 0.37697    |   0.0 |  0.88
Other   |            | 0.06479    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137300.0 ave      137300 max      137300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137300
Ave neighs/atom = 68.650000
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 = 303.789888374175, Press = 708.153314523764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8041.7969   -8041.7969     -8121.26     -8121.26    307.53046    307.53046    23591.504    23591.504    1447.7622    1447.7622 
    6000   -8040.0301   -8040.0301   -8121.2932   -8121.2932    314.49674    314.49674    23602.256    23602.256    610.14107    610.14107 
Loop time of 42.8011 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.019 ns/day, 11.889 hours/ns, 23.364 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.213     | 42.213     | 42.213     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13218    | 0.13218    | 0.13218    |   0.0 |  0.31
Output  | 0.0001978  | 0.0001978  | 0.0001978  |   0.0 |  0.00
Modify  | 0.39033    | 0.39033    | 0.39033    |   0.0 |  0.91
Other   |            | 0.06541    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137288.0 ave      137288 max      137288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137288
Ave neighs/atom = 68.644000
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 = 312.602180642958, Press = -28.3797164669338
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8040.0301   -8040.0301   -8121.2932   -8121.2932    314.49674    314.49674    23602.256    23602.256    610.14107    610.14107 
    7000   -8040.4201   -8040.4201   -8127.6623   -8127.6623    337.63638    337.63638    23629.431    23629.431   -1848.5981   -1848.5981 
Loop time of 43.3002 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.995 ns/day, 12.028 hours/ns, 23.095 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.705     | 42.705     | 42.705     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13317    | 0.13317    | 0.13317    |   0.0 |  0.31
Output  | 0.00015487 | 0.00015487 | 0.00015487 |   0.0 |  0.00
Modify  | 0.39652    | 0.39652    | 0.39652    |   0.0 |  0.92
Other   |            | 0.06521    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137113.0 ave      137113 max      137113 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137113
Ave neighs/atom = 68.556500
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 = 311.192855182859, Press = 26.0051650794822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8040.4201   -8040.4201   -8127.6623   -8127.6623    337.63638    337.63638    23629.431    23629.431   -1848.5981   -1848.5981 
    8000   -8041.2238   -8041.2238   -8123.6878   -8123.6878    319.14406    319.14406    23551.293    23551.293    4862.1299    4862.1299 
Loop time of 43.8067 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.972 ns/day, 12.169 hours/ns, 22.828 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.208     | 43.208     | 43.208     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13425    | 0.13425    | 0.13425    |   0.0 |  0.31
Output  | 0.00015907 | 0.00015907 | 0.00015907 |   0.0 |  0.00
Modify  | 0.39873    | 0.39873    | 0.39873    |   0.0 |  0.91
Other   |            | 0.06549    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136867.0 ave      136867 max      136867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136867
Ave neighs/atom = 68.433500
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 = 311.643735699093, Press = 3.89939603015147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8041.2238   -8041.2238   -8123.6878   -8123.6878    319.14406    319.14406    23551.293    23551.293    4862.1299    4862.1299 
    9000   -8037.2537   -8037.2537   -8119.5824   -8119.5824     318.6205     318.6205    23641.733    23641.733   -2934.5491   -2934.5491 
Loop time of 42.8623 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.016 ns/day, 11.906 hours/ns, 23.331 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.271     | 42.271     | 42.271     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13247    | 0.13247    | 0.13247    |   0.0 |  0.31
Output  | 0.00019284 | 0.00019284 | 0.00019284 |   0.0 |  0.00
Modify  | 0.39297    | 0.39297    | 0.39297    |   0.0 |  0.92
Other   |            | 0.06547    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137326.0 ave      137326 max      137326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137326
Ave neighs/atom = 68.663000
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 = 312.037048901907, Press = -13.2642392629223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8037.2537   -8037.2537   -8119.5824   -8119.5824     318.6205     318.6205    23641.733    23641.733   -2934.5491   -2934.5491 
   10000   -8041.1221   -8041.1221   -8117.8861   -8117.8861    297.08446    297.08446    23609.412    23609.412   -325.49071   -325.49071 
Loop time of 42.8567 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.016 ns/day, 11.905 hours/ns, 23.334 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.269     | 42.269     | 42.269     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13106    | 0.13106    | 0.13106    |   0.0 |  0.31
Output  | 0.00015315 | 0.00015315 | 0.00015315 |   0.0 |  0.00
Modify  | 0.39062    | 0.39062    | 0.39062    |   0.0 |  0.91
Other   |            | 0.06545    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137046.0 ave      137046 max      137046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137046
Ave neighs/atom = 68.523000
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 = 312.824907186905, Press = 6.46514153632407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8041.1221   -8041.1221   -8117.8861   -8117.8861    297.08446    297.08446    23609.412    23609.412   -325.49071   -325.49071 
   11000   -8039.4741   -8039.4741   -8125.6466   -8125.6466    333.49617    333.49617    23600.713    23600.713    870.32061    870.32061 
Loop time of 42.9274 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.924 hours/ns, 23.295 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.339     | 42.339     | 42.339     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13214    | 0.13214    | 0.13214    |   0.0 |  0.31
Output  | 0.00015845 | 0.00015845 | 0.00015845 |   0.0 |  0.00
Modify  | 0.39067    | 0.39067    | 0.39067    |   0.0 |  0.91
Other   |            | 0.06502    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137294.0 ave      137294 max      137294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137294
Ave neighs/atom = 68.647000
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 = 312.781185352328, Press = 2.39951457483241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8039.4741   -8039.4741   -8125.6466   -8125.6466    333.49617    333.49617    23600.713    23600.713    870.32061    870.32061 
   12000   -8043.6836   -8043.6836   -8120.8636   -8120.8636    298.69478    298.69478    23608.879    23608.879   -455.38715   -455.38715 
Loop time of 42.6606 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.025 ns/day, 11.850 hours/ns, 23.441 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.077     | 42.077     | 42.077     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13163    | 0.13163    | 0.13163    |   0.0 |  0.31
Output  | 0.00015607 | 0.00015607 | 0.00015607 |   0.0 |  0.00
Modify  | 0.38662    | 0.38662    | 0.38662    |   0.0 |  0.91
Other   |            | 0.06529    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137059.0 ave      137059 max      137059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137059
Ave neighs/atom = 68.529500
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 = 312.387543866307, Press = -3.23523060456658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8043.6836   -8043.6836   -8120.8636   -8120.8636    298.69478    298.69478    23608.879    23608.879   -455.38715   -455.38715 
   13000   -8038.7787   -8038.7787   -8119.8184   -8119.8184    313.63208    313.63208    23630.583    23630.583   -2028.5884   -2028.5884 
Loop time of 43.76 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.974 ns/day, 12.156 hours/ns, 22.852 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.16      | 43.16      | 43.16      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13417    | 0.13417    | 0.13417    |   0.0 |  0.31
Output  | 0.00015736 | 0.00015736 | 0.00015736 |   0.0 |  0.00
Modify  | 0.40126    | 0.40126    | 0.40126    |   0.0 |  0.92
Other   |            | 0.06493    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137202.0 ave      137202 max      137202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137202
Ave neighs/atom = 68.601000
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 = 312.401498866558, Press = 5.08226538291495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8038.7787   -8038.7787   -8119.8184   -8119.8184    313.63208    313.63208    23630.583    23630.583   -2028.5884   -2028.5884 
   14000   -8037.8301   -8037.8301    -8116.744    -8116.744     305.4049     305.4049    23567.052    23567.052    3754.8305    3754.8305 
Loop time of 43.6896 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.978 ns/day, 12.136 hours/ns, 22.889 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.084     | 43.084     | 43.084     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13518    | 0.13518    | 0.13518    |   0.0 |  0.31
Output  | 0.0001963  | 0.0001963  | 0.0001963  |   0.0 |  0.00
Modify  | 0.4049     | 0.4049     | 0.4049     |   0.0 |  0.93
Other   |            | 0.06509    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137132.0 ave      137132 max      137132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137132
Ave neighs/atom = 68.566000
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 = 312.459733476004, Press = 2.73738706713426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8037.8301   -8037.8301    -8116.744    -8116.744     305.4049     305.4049    23567.052    23567.052    3754.8305    3754.8305 
   15000   -8040.6137   -8040.6137   -8121.4026   -8121.4026    312.66143    312.66143    23634.744    23634.744   -2407.6483   -2407.6483 
Loop time of 43.2202 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.999 ns/day, 12.006 hours/ns, 23.137 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.625     | 42.625     | 42.625     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.31
Output  | 0.00015608 | 0.00015608 | 0.00015608 |   0.0 |  0.00
Modify  | 0.39546    | 0.39546    | 0.39546    |   0.0 |  0.91
Other   |            | 0.06489    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137436.0 ave      137436 max      137436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137436
Ave neighs/atom = 68.718000
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 = 312.71893719985, Press = -6.128275311877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8040.6137   -8040.6137   -8121.4026   -8121.4026    312.66143    312.66143    23634.744    23634.744   -2407.6483   -2407.6483 
   16000   -8035.2754   -8035.2754   -8118.3681   -8118.3681    321.57722    321.57722    23610.373    23610.373    127.49558    127.49558 
Loop time of 42.349 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.040 ns/day, 11.764 hours/ns, 23.613 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.769     | 41.769     | 41.769     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13038    | 0.13038    | 0.13038    |   0.0 |  0.31
Output  | 0.00015382 | 0.00015382 | 0.00015382 |   0.0 |  0.00
Modify  | 0.38559    | 0.38559    | 0.38559    |   0.0 |  0.91
Other   |            | 0.06379    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5419.00 ave        5419 max        5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137078.0 ave      137078 max      137078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137078
Ave neighs/atom = 68.539000
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 = 312.868613039505, Press = 3.23448087030567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8035.2754   -8035.2754   -8118.3681   -8118.3681    321.57722    321.57722    23610.373    23610.373    127.49558    127.49558 
   17000   -8040.1662   -8040.1662   -8122.6843   -8122.6843    319.35326    319.35326    23606.917    23606.917    108.29656    108.29656 
Loop time of 43.2065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.000 ns/day, 12.002 hours/ns, 23.145 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.617     | 42.617     | 42.617     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13243    | 0.13243    | 0.13243    |   0.0 |  0.31
Output  | 0.00019169 | 0.00019169 | 0.00019169 |   0.0 |  0.00
Modify  | 0.39166    | 0.39166    | 0.39166    |   0.0 |  0.91
Other   |            | 0.06532    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        137174.0 ave      137174 max      137174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137174
Ave neighs/atom = 68.587000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23608.543829877

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0