# 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 6.646233782172203*${_u_distance}
variable latticeconst_converted equal 6.646233782172203*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.6462337821722
Lattice spacing in x,y,z = 6.6462338 6.6462338 6.6462338
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (66.462338 66.462338 66.462338)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 131.293*${_u_mass}
variable mass_converted equal 131.293*1

kim interactions Xe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_006
pair_coeff * * Xe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 131.293

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 293580.253221624    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 293580.253221624/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 293580.253221624/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 293580.253221624/(1*1*${_u_distance})
variable      V0_metal equal 293580.253221624/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 293580.253221624*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 293580.253221624 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*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.01*${_u_time}
variable Tdamp_converted equal 0.01*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 0.1*${_u_time}
variable Pdamp_converted equal 0.1*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 0.01               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.01               iso 0 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 1000
fix           avgmyPress all ave/time 5 20 100 v_P_metal  ave running start 1000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal  ave running start 1000

# 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 - 1.0"
variable      T_up  equal  "313.15 + 1.0"
variable      P_low equal  "0.0 - 5.0"
variable      P_up  equal  "0.0 + 5.0"

# 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 Project: doi: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/MO_679329885632_006#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.776 | 3.776 | 3.776 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0   285.63545      285.63545      123.76467      123.76467      313.15         313.15         293580.25      293580.25      6000.3438      6000.3438    
      1000   348.95563      348.95563      187.27454      187.27454      312.78302      312.78302      578302.02      578302.02      9.9808512      9.9808512    
Loop time of 2.04875 on 1 procs for 1000 steps with 4000 atoms

Performance: 42.172 ns/day, 0.569 hours/ns, 488.103 timesteps/s, 1.952 Matom-step/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6952     | 1.6952     | 1.6952     |   0.0 | 82.74
Neigh   | 0.148      | 0.148      | 0.148      |   0.0 |  7.22
Comm    | 0.022234   | 0.022234   | 0.022234   |   0.0 |  1.09
Output  | 0.00015104 | 0.00015104 | 0.00015104 |   0.0 |  0.01
Modify  | 0.16398    | 0.16398    | 0.16398    |   0.0 |  8.00
Other   |            | 0.01915    |            |       |  0.93

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2845 ave        2845 max        2845 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:        59680 ave       59680 max       59680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 59680
Ave neighs/atom = 14.92
Neighbor list builds = 29
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 = 313.030275706917, Press = 12.094091969232
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.413 | 3.413 | 3.413 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000   348.95563      348.95563      187.27454      187.27454      312.78302      312.78302      578302.02      578302.02      9.9808512      9.9808512    
      2000   294.43169      294.43169      133.86728      133.86728      310.62275      310.62275      827600.28      827600.28      8.5598911      8.5598911    
Loop time of 1.92046 on 1 procs for 1000 steps with 4000 atoms

Performance: 44.989 ns/day, 0.533 hours/ns, 520.707 timesteps/s, 2.083 Matom-step/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.5464     | 1.5464     | 1.5464     |   0.0 | 80.52
Neigh   | 0.11185    | 0.11185    | 0.11185    |   0.0 |  5.82
Comm    | 0.019574   | 0.019574   | 0.019574   |   0.0 |  1.02
Output  | 0.00019218 | 0.00019218 | 0.00019218 |   0.0 |  0.01
Modify  | 0.21842    | 0.21842    | 0.21842    |   0.0 | 11.37
Other   |            | 0.02406    |            |       |  1.25

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2472 ave        2472 max        2472 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:        42192 ave       42192 max       42192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 42192
Ave neighs/atom = 10.548
Neighbor list builds = 20
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 = 313.099590520283, Press = 10.4852317743354
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 23 23 23
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.427 | 3.427 | 3.427 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000   294.43169      294.43169      133.86728      133.86728      310.62275      310.62275      827600.28      827600.28      8.5598911      8.5598911    
      3000   249.24008      249.24008      88.15571       88.15571       311.62863      311.62863      1359870.3      1359870.3      13.038672      13.038672    
Loop time of 1.46544 on 1 procs for 1000 steps with 4000 atoms

Performance: 58.958 ns/day, 0.407 hours/ns, 682.387 timesteps/s, 2.730 Matom-step/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1287     | 1.1287     | 1.1287     |   0.0 | 77.02
Neigh   | 0.12123    | 0.12123    | 0.12123    |   0.0 |  8.27
Comm    | 0.016822   | 0.016822   | 0.016822   |   0.0 |  1.15
Output  | 0.00010606 | 0.00010606 | 0.00010606 |   0.0 |  0.01
Modify  | 0.18069    | 0.18069    | 0.18069    |   0.0 | 12.33
Other   |            | 0.01785    |            |       |  1.22

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2025 ave        2025 max        2025 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:        27062 ave       27062 max       27062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 27062
Ave neighs/atom = 6.7655
Neighbor list builds = 31
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 = 312.968287243955, Press = 11.5847987769046
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 28 28 28
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.477 | 3.477 | 3.477 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000   249.24008      249.24008      88.15571       88.15571       311.62863      311.62863      1359870.3      1359870.3      13.038672      13.038672    
      4000   214.94335      214.94335      51.10914       51.10914       316.94839      316.94839      2989393.5      2989393.5      16.056572      16.056572    
Loop time of 1.05029 on 1 procs for 1000 steps with 4000 atoms

Performance: 82.263 ns/day, 0.292 hours/ns, 952.121 timesteps/s, 3.808 Matom-step/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.73322    | 0.73322    | 0.73322    |   0.0 | 69.81
Neigh   | 0.12996    | 0.12996    | 0.12996    |   0.0 | 12.37
Comm    | 0.01408    | 0.01408    | 0.01408    |   0.0 |  1.34
Output  | 6.0444e-05 | 6.0444e-05 | 6.0444e-05 |   0.0 |  0.01
Modify  | 0.15686    | 0.15686    | 0.15686    |   0.0 | 14.94
Other   |            | 0.0161     |            |       |  1.53

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1490 ave        1490 max        1490 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:        14378 ave       14378 max       14378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14378
Ave neighs/atom = 3.5945
Neighbor list builds = 56
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 = 312.941910728692, Press = 12.7591643211918
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 36 36 36
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.599 | 3.599 | 3.599 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000   214.94335      214.94335      51.10914       51.10914       316.94839      316.94839      2989393.5      2989393.5      16.056572      16.056572    
      5000   189.91457      189.91457      27.924988      27.924988      313.37983      313.37983      9693370.1      9693370.1      9.2746278      9.2746278    
Loop time of 0.919147 on 1 procs for 1000 steps with 4000 atoms

Performance: 94.000 ns/day, 0.255 hours/ns, 1087.966 timesteps/s, 4.352 Matom-step/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.54173    | 0.54173    | 0.54173    |   0.0 | 58.94
Neigh   | 0.18884    | 0.18884    | 0.18884    |   0.0 | 20.54
Comm    | 0.01454    | 0.01454    | 0.01454    |   0.0 |  1.58
Output  | 5.8189e-05 | 5.8189e-05 | 5.8189e-05 |   0.0 |  0.01
Modify  | 0.15768    | 0.15768    | 0.15768    |   0.0 | 17.16
Other   |            | 0.0163     |            |       |  1.77

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            993 ave         993 max         993 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:         6700 ave        6700 max        6700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6700
Ave neighs/atom = 1.675
Neighbor list builds = 110
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 = 312.996374886851, Press = 12.7127626728217
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 53 53 53
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.077 | 4.077 | 4.077 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000   189.91457      189.91457      27.924988      27.924988      313.37983      313.37983      9693370.1      9693370.1      9.2746278      9.2746278    
      6000   178.85141      178.85141      16.453246      16.453246      314.17026      314.17026      41481214       41481214       2.9568765      2.9568765    
Loop time of 1.0877 on 1 procs for 1000 steps with 4000 atoms

Performance: 79.434 ns/day, 0.302 hours/ns, 919.371 timesteps/s, 3.677 Matom-step/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.45226    | 0.45226    | 0.45226    |   0.0 | 41.58
Neigh   | 0.43423    | 0.43423    | 0.43423    |   0.0 | 39.92
Comm    | 0.019664   | 0.019664   | 0.019664   |   0.0 |  1.81
Output  | 8.543e-05  | 8.543e-05  | 8.543e-05  |   0.0 |  0.01
Modify  | 0.16115    | 0.16115    | 0.16115    |   0.0 | 14.82
Other   |            | 0.02031    |            |       |  1.87

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            614 ave         614 max         614 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:         3416 ave        3416 max        3416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3416
Ave neighs/atom = 0.854
Neighbor list builds = 201
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 = 312.992084815429, Press = 11.352216011248
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 85 85 85
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.111 | 6.111 | 6.111 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000   178.85141      178.85141      16.453246      16.453246      314.17026      314.17026      41481214       41481214       2.9568765      2.9568765    
      7000   170.40718      170.40718      7.6909665      7.6909665      314.78554      314.78554      1.9531685e+08  1.9531685e+08  0.76967662     0.76967662   
Loop time of 2.68544 on 1 procs for 1000 steps with 4000 atoms

Performance: 32.173 ns/day, 0.746 hours/ns, 372.378 timesteps/s, 1.490 Matom-step/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.46675    | 0.46675    | 0.46675    |   0.0 | 17.38
Neigh   | 1.9731     | 1.9731     | 1.9731     |   0.0 | 73.47
Comm    | 0.032927   | 0.032927   | 0.032927   |   0.0 |  1.23
Output  | 0.00010529 | 0.00010529 | 0.00010529 |   0.0 |  0.00
Modify  | 0.17779    | 0.17779    | 0.17779    |   0.0 |  6.62
Other   |            | 0.03479    |            |       |  1.30

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            349 ave         349 max         349 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:         1898 ave        1898 max        1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1898
Ave neighs/atom = 0.4745
Neighbor list builds = 320
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 = 312.982720839709, Press = 9.75823348068565
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1960961
  ghost atom cutoff = 8.1960961
  binsize = 4.098048, bins = 142 142 142
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000   170.40718      170.40718      7.6909665      7.6909665      314.78554      314.78554      1.9531685e+08  1.9531685e+08  0.76967662     0.76967662   
      8000   164.57322      164.57322      2.6305557      2.6305557      313.28906      313.28906      9.7362314e+08  9.7362314e+08  0.16906407     0.16906407   
Loop time of 8.41325 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.270 ns/day, 2.337 hours/ns, 118.860 timesteps/s, 475.440 katom-step/s
92.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.44554    | 0.44554    | 0.44554    |   0.0 |  5.30
Neigh   | 7.6723     | 7.6723     | 7.6723     |   0.0 | 91.19
Comm    | 0.067825   | 0.067825   | 0.067825   |   0.0 |  0.81
Output  | 9.8475e-05 | 9.8475e-05 | 9.8475e-05 |   0.0 |  0.00
Modify  | 0.18532    | 0.18532    | 0.18532    |   0.0 |  2.20
Other   |            | 0.04218    |            |       |  0.50

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            195 ave         195 max         195 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:          788 ave         788 max         788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788
Ave neighs/atom = 0.197
Neighbor list builds = 500
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 973623138.411392 A^3 has become larger than 293580253.221624 A^3. Aborting calculation.
Total wall time: 0:00:20