# 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 0 0) 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 0 0) to (28.660072 28.660072 28.660072)
  create_atoms CPU = 0.000 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-XXXXXXsKNk3G/FeCrW_d.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXsKNk3G/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 10.1808 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.487 ns/day, 2.828 hours/ns, 98.224 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.985      | 9.985      | 9.985      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054129   | 0.054129   | 0.054129   |   0.0 |  0.53
Output  | 0.00017058 | 0.00017058 | 0.00017058 |   0.0 |  0.00
Modify  | 0.11682    | 0.11682    | 0.11682    |   0.0 |  1.15
Other   |            | 0.02467    |            |       |  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:         136000 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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 16.8736 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.120 ns/day, 4.687 hours/ns, 59.264 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.693     | 16.693     | 16.693     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020237   | 0.020237   | 0.020237   |   0.0 |  0.12
Output  | 8.3257e-05 | 8.3257e-05 | 8.3257e-05 |   0.0 |  0.00
Modify  | 0.15345    | 0.15345    | 0.15345    |   0.0 |  0.91
Other   |            | 0.006819   |            |       |  0.04

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

Total # of neighbors = 137132
Ave neighs/atom = 68.566
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 16.5706 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.214 ns/day, 4.603 hours/ns, 60.348 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.47      | 16.47      | 16.47      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019917   | 0.019917   | 0.019917   |   0.0 |  0.12
Output  | 6.9421e-05 | 6.9421e-05 | 6.9421e-05 |   0.0 |  0.00
Modify  | 0.074404   | 0.074404   | 0.074404   |   0.0 |  0.45
Other   |            | 0.006417   |            |       |  0.04

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

Total # of neighbors = 136927
Ave neighs/atom = 68.4635
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 9.02706 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.571 ns/day, 2.508 hours/ns, 110.778 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.885      | 8.885      | 8.885      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051759   | 0.051759   | 0.051759   |   0.0 |  0.57
Output  | 4.278e-05  | 4.278e-05  | 4.278e-05  |   0.0 |  0.00
Modify  | 0.083965   | 0.083965   | 0.083965   |   0.0 |  0.93
Other   |            | 0.006308   |            |       |  0.07

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

Total # of neighbors = 137621
Ave neighs/atom = 68.8105
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 16.3268 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.292 ns/day, 4.535 hours/ns, 61.249 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.164     | 16.164     | 16.164     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037288   | 0.037288   | 0.037288   |   0.0 |  0.23
Output  | 4.7268e-05 | 4.7268e-05 | 4.7268e-05 |   0.0 |  0.00
Modify  | 0.10048    | 0.10048    | 0.10048    |   0.0 |  0.62
Other   |            | 0.02499    |            |       |  0.15

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

Total # of neighbors = 137300
Ave neighs/atom = 68.65
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 20.3241 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.251 ns/day, 5.646 hours/ns, 49.203 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.108     | 20.108     | 20.108     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064698   | 0.064698   | 0.064698   |   0.0 |  0.32
Output  | 3.3563e-05 | 3.3563e-05 | 3.3563e-05 |   0.0 |  0.00
Modify  | 0.14461    | 0.14461    | 0.14461    |   0.0 |  0.71
Other   |            | 0.006344   |            |       |  0.03

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

Total # of neighbors = 137288
Ave neighs/atom = 68.644
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 12.4394 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.946 ns/day, 3.455 hours/ns, 80.390 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.314     | 12.314     | 12.314     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030384   | 0.030384   | 0.030384   |   0.0 |  0.24
Output  | 5.867e-05  | 5.867e-05  | 5.867e-05  |   0.0 |  0.00
Modify  | 0.087992   | 0.087992   | 0.087992   |   0.0 |  0.71
Other   |            | 0.006485   |            |       |  0.05

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

Total # of neighbors = 137113
Ave neighs/atom = 68.5565
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 15.5416 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.559 ns/day, 4.317 hours/ns, 64.344 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.351     | 15.351     | 15.351     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05188    | 0.05188    | 0.05188    |   0.0 |  0.33
Output  | 3.2822e-05 | 3.2822e-05 | 3.2822e-05 |   0.0 |  0.00
Modify  | 0.13215    | 0.13215    | 0.13215    |   0.0 |  0.85
Other   |            | 0.006326   |            |       |  0.04

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

Total # of neighbors = 136867
Ave neighs/atom = 68.4335
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 15.2255 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.675 ns/day, 4.229 hours/ns, 65.679 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.058     | 15.058     | 15.058     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058304   | 0.058304   | 0.058304   |   0.0 |  0.38
Output  | 5.8249e-05 | 5.8249e-05 | 5.8249e-05 |   0.0 |  0.00
Modify  | 0.10302    | 0.10302    | 0.10302    |   0.0 |  0.68
Other   |            | 0.006216   |            |       |  0.04

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

Total # of neighbors = 137326
Ave neighs/atom = 68.663
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 15.2928 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.650 ns/day, 4.248 hours/ns, 65.390 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    | 15.066     | 15.066     | 15.066     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033634   | 0.033634   | 0.033634   |   0.0 |  0.22
Output  | 3.5987e-05 | 3.5987e-05 | 3.5987e-05 |   0.0 |  0.00
Modify  | 0.17601    | 0.17601    | 0.17601    |   0.0 |  1.15
Other   |            | 0.01659    |            |       |  0.11

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

Total # of neighbors = 137046
Ave neighs/atom = 68.523
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 13.5968 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.354 ns/day, 3.777 hours/ns, 73.547 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.46      | 13.46      | 13.46      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03011    | 0.03011    | 0.03011    |   0.0 |  0.22
Output  | 5.4603e-05 | 5.4603e-05 | 5.4603e-05 |   0.0 |  0.00
Modify  | 0.10001    | 0.10001    | 0.10001    |   0.0 |  0.74
Other   |            | 0.006449   |            |       |  0.05

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

Total # of neighbors = 137294
Ave neighs/atom = 68.647
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 11.6149 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.439 ns/day, 3.226 hours/ns, 86.096 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.488     | 11.488     | 11.488     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019593   | 0.019593   | 0.019593   |   0.0 |  0.17
Output  | 3.2641e-05 | 3.2641e-05 | 3.2641e-05 |   0.0 |  0.00
Modify  | 0.10059    | 0.10059    | 0.10059    |   0.0 |  0.87
Other   |            | 0.006233   |            |       |  0.05

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

Total # of neighbors = 137059
Ave neighs/atom = 68.5295
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 8.7695 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.852 ns/day, 2.436 hours/ns, 114.032 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.631      | 8.631      | 8.631      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019796   | 0.019796   | 0.019796   |   0.0 |  0.23
Output  | 3.4084e-05 | 3.4084e-05 | 3.4084e-05 |   0.0 |  0.00
Modify  | 0.11222    | 0.11222    | 0.11222    |   0.0 |  1.28
Other   |            | 0.006425   |            |       |  0.07

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

Total # of neighbors = 137202
Ave neighs/atom = 68.601
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 9.24392 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.347 ns/day, 2.568 hours/ns, 108.179 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1304     | 9.1304     | 9.1304     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019679   | 0.019679   | 0.019679   |   0.0 |  0.21
Output  | 2.656e-05  | 2.656e-05  | 2.656e-05  |   0.0 |  0.00
Modify  | 0.076813   | 0.076813   | 0.076813   |   0.0 |  0.83
Other   |            | 0.01704    |            |       |  0.18

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

Total # of neighbors = 137132
Ave neighs/atom = 68.566
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 13.4034 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.446 ns/day, 3.723 hours/ns, 74.608 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.212     | 13.212     | 13.212     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022891   | 0.022891   | 0.022891   |   0.0 |  0.17
Output  | 7.6994e-05 | 7.6994e-05 | 7.6994e-05 |   0.0 |  0.00
Modify  | 0.16245    | 0.16245    | 0.16245    |   0.0 |  1.21
Other   |            | 0.006341   |            |       |  0.05

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

Total # of neighbors = 137436
Ave neighs/atom = 68.718
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 = 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 13.9421 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.197 ns/day, 3.873 hours/ns, 71.725 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.774     | 13.774     | 13.774     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051625   | 0.051625   | 0.051625   |   0.0 |  0.37
Output  | 2.9365e-05 | 2.9365e-05 | 2.9365e-05 |   0.0 |  0.00
Modify  | 0.099433   | 0.099433   | 0.099433   |   0.0 |  0.71
Other   |            | 0.01727    |            |       |  0.12

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

Total # of neighbors = 137078
Ave neighs/atom = 68.539
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 10.723 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.057 ns/day, 2.979 hours/ns, 93.257 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.57      | 10.57      | 10.57      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040991   | 0.040991   | 0.040991   |   0.0 |  0.38
Output  | 3.1249e-05 | 3.1249e-05 | 3.1249e-05 |   0.0 |  0.00
Modify  | 0.10593    | 0.10593    | 0.10593    |   0.0 |  0.99
Other   |            | 0.006274   |            |       |  0.06

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

Total # of neighbors = 137174
Ave neighs/atom = 68.587
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