# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.620000052452088*${_u_distance}
variable latticeconst_converted equal 3.620000052452088*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000005245209
Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001
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 (36.200001 36.200001 36.200001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9300620595    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9300620595*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9300620595 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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/MO_803527979660_000#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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15     47437.93     47437.93    3411.9691    3411.9691 
    1000   -13847.283   -13847.283   -13998.263   -13998.263     292.0799     292.0799    48068.778    48068.778   -1153.8579   -1153.8579 
Loop time of 64.4639 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.907 hours/ns, 15.513 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    | 63.468     | 63.468     | 63.468     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20247    | 0.20247    | 0.20247    |   0.0 |  0.31
Output  | 0.00029878 | 0.00029878 | 0.00029878 |   0.0 |  0.00
Modify  | 0.69034    | 0.69034    | 0.69034    |   0.0 |  1.07
Other   |            | 0.1024     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13847.283   -13847.283   -13998.263   -13998.263     292.0799     292.0799    48068.778    48068.778   -1153.8579   -1153.8579 
    2000   -13858.744   -13858.744   -14010.522   -14010.522    293.62617    293.62617    47936.121    47936.121    1141.9488    1141.9488 
Loop time of 63.6268 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 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    | 62.634     | 62.634     | 62.634     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20122    | 0.20122    | 0.20122    |   0.0 |  0.32
Output  | 0.00021205 | 0.00021205 | 0.00021205 |   0.0 |  0.00
Modify  | 0.68745    | 0.68745    | 0.68745    |   0.0 |  1.08
Other   |            | 0.104      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      673886.0 ave      673886 max      673886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673886
Ave neighs/atom = 168.47150
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13858.744   -13858.744   -14010.522   -14010.522    293.62617    293.62617    47936.121    47936.121    1141.9488    1141.9488 
    3000   -13852.262   -13852.262    -14006.56    -14006.56    298.49988    298.49988    48026.006    48026.006   -908.37313   -908.37313 
Loop time of 63.1475 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.541 hours/ns, 15.836 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    | 62.165     | 62.165     | 62.165     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19844    | 0.19844    | 0.19844    |   0.0 |  0.31
Output  | 0.00025879 | 0.00025879 | 0.00025879 |   0.0 |  0.00
Modify  | 0.68091    | 0.68091    | 0.68091    |   0.0 |  1.08
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677690.0 ave      677690 max      677690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677690
Ave neighs/atom = 169.42250
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13852.262   -13852.262    -14006.56    -14006.56    298.49988    298.49988    48026.006    48026.006   -908.37313   -908.37313 
    4000   -13859.135   -13859.135   -14007.772   -14007.772    287.54994    287.54994    47979.956    47979.956    191.18764    191.18764 
Loop time of 62.6681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.408 hours/ns, 15.957 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    | 61.7       | 61.7       | 61.7       |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19602    | 0.19602    | 0.19602    |   0.0 |  0.31
Output  | 0.00021473 | 0.00021473 | 0.00021473 |   0.0 |  0.00
Modify  | 0.66882    | 0.66882    | 0.66882    |   0.0 |  1.07
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675710.0 ave      675710 max      675710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675710
Ave neighs/atom = 168.92750
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13859.135   -13859.135   -14007.772   -14007.772    287.54994    287.54994    47979.956    47979.956    191.18764    191.18764 
    5000   -13852.518   -13852.518   -14006.849   -14006.849    298.56507    298.56507    48006.533    48006.533   -327.77089   -327.77089 
Loop time of 64.2601 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.345 ns/day, 17.850 hours/ns, 15.562 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    | 63.26      | 63.26      | 63.26      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20135    | 0.20135    | 0.20135    |   0.0 |  0.31
Output  | 0.00018192 | 0.00018192 | 0.00018192 |   0.0 |  0.00
Modify  | 0.69531    | 0.69531    | 0.69531    |   0.0 |  1.08
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676866.0 ave      676866 max      676866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676866
Ave neighs/atom = 169.21650
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 = 296.945142057482, Press = -311.400161971403
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13852.518   -13852.518   -14006.849   -14006.849    298.56507    298.56507    48006.533    48006.533   -327.77089   -327.77089 
    6000   -13855.395   -13855.395   -14007.585   -14007.585    294.42326    294.42326    47971.327    47971.327    603.09815    603.09815 
Loop time of 63.3658 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.602 hours/ns, 15.781 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    | 62.359     | 62.359     | 62.359     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19784    | 0.19784    | 0.19784    |   0.0 |  0.31
Output  | 0.00017946 | 0.00017946 | 0.00017946 |   0.0 |  0.00
Modify  | 0.7061     | 0.7061     | 0.7061     |   0.0 |  1.11
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676534.0 ave      676534 max      676534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676534
Ave neighs/atom = 169.13350
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 = 292.866968563745, Press = -25.1637229939238
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13855.395   -13855.395   -14007.585   -14007.585    294.42326    294.42326    47971.327    47971.327    603.09815    603.09815 
    7000   -13857.503   -13857.503   -14009.911   -14009.911    294.84379    294.84379     48028.27     48028.27   -1479.1046   -1479.1046 
Loop time of 64.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.919 hours/ns, 15.502 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    | 63.488     | 63.488     | 63.488     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20143    | 0.20143    | 0.20143    |   0.0 |  0.31
Output  | 0.00017843 | 0.00017843 | 0.00017843 |   0.0 |  0.00
Modify  | 0.71442    | 0.71442    | 0.71442    |   0.0 |  1.11
Other   |            | 0.1032     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677240.0 ave      677240 max      677240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677240
Ave neighs/atom = 169.31000
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 = 293.356841622035, Press = 4.39737580456377
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13857.503   -13857.503   -14009.911   -14009.911    294.84379    294.84379     48028.27     48028.27   -1479.1046   -1479.1046 
    8000   -13852.849   -13852.849   -14004.787   -14004.787    293.93597    293.93597    47950.541    47950.541     1443.721     1443.721 
Loop time of 63.9185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.755 hours/ns, 15.645 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    | 62.916     | 62.916     | 62.916     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1989     | 0.1989     | 0.1989     |   0.0 |  0.31
Output  | 0.00017792 | 0.00017792 | 0.00017792 |   0.0 |  0.00
Modify  | 0.70149    | 0.70149    | 0.70149    |   0.0 |  1.10
Other   |            | 0.1016     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675930.0 ave      675930 max      675930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675930
Ave neighs/atom = 168.98250
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 = 293.158127557477, Press = -14.7772584859532
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13852.849   -13852.849   -14004.787   -14004.787    293.93597    293.93597    47950.541    47950.541     1443.721     1443.721 
    9000   -13857.203   -13857.203   -14008.174   -14008.174    292.06432    292.06432    48025.193    48025.193    -1227.487    -1227.487 
Loop time of 62.7078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.419 hours/ns, 15.947 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    | 61.729     | 61.729     | 61.729     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19291    | 0.19291    | 0.19291    |   0.0 |  0.31
Output  | 0.00023008 | 0.00023008 | 0.00023008 |   0.0 |  0.00
Modify  | 0.6841     | 0.6841     | 0.6841     |   0.0 |  1.09
Other   |            | 0.1018     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677124.0 ave      677124 max      677124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677124
Ave neighs/atom = 169.28100
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 = 292.988306761013, Press = 6.03540458457348
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13857.203   -13857.203   -14008.174   -14008.174    292.06432    292.06432    48025.193    48025.193    -1227.487    -1227.487 
   10000   -13858.857   -13858.857   -14008.309   -14008.309    289.12472    289.12472    47947.803    47947.803    1123.8585    1123.8585 
Loop time of 63.4381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 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    | 62.431     | 62.431     | 62.431     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19756    | 0.19756    | 0.19756    |   0.0 |  0.31
Output  | 0.00017764 | 0.00017764 | 0.00017764 |   0.0 |  0.00
Modify  | 0.7071     | 0.7071     | 0.7071     |   0.0 |  1.11
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675720.0 ave      675720 max      675720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675720
Ave neighs/atom = 168.93000
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 = 293.024923846503, Press = -4.01563982027857
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13858.857   -13858.857   -14008.309   -14008.309    289.12472    289.12472    47947.803    47947.803    1123.8585    1123.8585 
   11000   -13855.859   -13855.859   -14005.516   -14005.516     289.5221     289.5221    48009.008    48009.008   -284.02064   -284.02064 
Loop time of 63.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.517 hours/ns, 15.858 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    | 62.073     | 62.073     | 62.073     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19615    | 0.19615    | 0.19615    |   0.0 |  0.31
Output  | 0.00017543 | 0.00017543 | 0.00017543 |   0.0 |  0.00
Modify  | 0.68895    | 0.68895    | 0.68895    |   0.0 |  1.09
Other   |            | 0.1024     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677426.0 ave      677426 max      677426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677426
Ave neighs/atom = 169.35650
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 = 292.680478672852, Press = -2.16901094249165
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13855.859   -13855.859   -14005.516   -14005.516     289.5221     289.5221    48009.008    48009.008   -284.02064   -284.02064 
   12000   -13858.453   -13858.453   -14007.548   -14007.548    288.43459    288.43459    47926.731    47926.731    1705.8702    1705.8702 
Loop time of 64.0484 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 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    | 63.019     | 63.019     | 63.019     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20265    | 0.20265    | 0.20265    |   0.0 |  0.32
Output  | 0.00022657 | 0.00022657 | 0.00022657 |   0.0 |  0.00
Modify  | 0.7219     | 0.7219     | 0.7219     |   0.0 |  1.13
Other   |            | 0.1041     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675904.0 ave      675904 max      675904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675904
Ave neighs/atom = 168.97600
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 = 292.683743050207, Press = -0.152678211965444
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13858.453   -13858.453   -14007.548   -14007.548    288.43459    288.43459    47926.731    47926.731    1705.8702    1705.8702 
   13000   -13853.467   -13853.467   -14003.791   -14003.791    290.81232    290.81232    48045.012    48045.012   -1162.2798   -1162.2798 
Loop time of 63.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 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    | 62.436     | 62.436     | 62.436     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19815    | 0.19815    | 0.19815    |   0.0 |  0.31
Output  | 0.0001829  | 0.0001829  | 0.0001829  |   0.0 |  0.00
Modify  | 0.70268    | 0.70268    | 0.70268    |   0.0 |  1.11
Other   |            | 0.1031     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677246.0 ave      677246 max      677246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677246
Ave neighs/atom = 169.31150
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 = 292.656957214128, Press = -5.93698949926583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13853.467   -13853.467   -14003.791   -14003.791    290.81232    290.81232    48045.012    48045.012   -1162.2798   -1162.2798 
   14000    -13859.85    -13859.85   -14011.517   -14011.517    293.40933    293.40933    47960.658    47960.658    292.46246    292.46246 
Loop time of 63.6028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.667 hours/ns, 15.723 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    | 62.596     | 62.596     | 62.596     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1995     | 0.1995     | 0.1995     |   0.0 |  0.31
Output  | 0.00021206 | 0.00021206 | 0.00021206 |   0.0 |  0.00
Modify  | 0.70365    | 0.70365    | 0.70365    |   0.0 |  1.11
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675546.0 ave      675546 max      675546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675546
Ave neighs/atom = 168.88650
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 = 292.729419745817, Press = 1.97652756012
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13859.85    -13859.85   -14011.517   -14011.517    293.40933    293.40933    47960.658    47960.658    292.46246    292.46246 
   15000   -13852.251   -13852.251   -14009.432   -14009.432    304.07689    304.07689    48003.611    48003.611   -438.25901   -438.25901 
Loop time of 63.0657 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.518 hours/ns, 15.856 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    | 62.07      | 62.07      | 62.07      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19687    | 0.19687    | 0.19687    |   0.0 |  0.31
Output  | 0.0002343  | 0.0002343  | 0.0002343  |   0.0 |  0.00
Modify  | 0.6953     | 0.6953     | 0.6953     |   0.0 |  1.10
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677444.0 ave      677444 max      677444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677444
Ave neighs/atom = 169.36100
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 = 292.647301608854, Press = -2.67289463657837
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13852.251   -13852.251   -14009.432   -14009.432    304.07689    304.07689    48003.611    48003.611   -438.25901   -438.25901 
   16000   -13855.073   -13855.073   -14010.431   -14010.431    300.54896    300.54896    48011.846    48011.846   -950.13152   -950.13152 
Loop time of 63.2023 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.556 hours/ns, 15.822 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    | 62.212     | 62.212     | 62.212     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19618    | 0.19618    | 0.19618    |   0.0 |  0.31
Output  | 0.00017845 | 0.00017845 | 0.00017845 |   0.0 |  0.00
Modify  | 0.69168    | 0.69168    | 0.69168    |   0.0 |  1.09
Other   |            | 0.1024     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676216.0 ave      676216 max      676216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676216
Ave neighs/atom = 169.05400
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 = 292.754823016779, Press = -0.217231839473293
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13855.073   -13855.073   -14010.431   -14010.431    300.54896    300.54896    48011.846    48011.846   -950.13152   -950.13152 
   17000   -13855.978   -13855.978   -14008.378   -14008.378    294.82823    294.82823    47993.153    47993.153   -168.38577   -168.38577 
Loop time of 63.0462 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.513 hours/ns, 15.861 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    | 62.053     | 62.053     | 62.053     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19757    | 0.19757    | 0.19757    |   0.0 |  0.31
Output  | 0.00017745 | 0.00017745 | 0.00017745 |   0.0 |  0.00
Modify  | 0.69361    | 0.69361    | 0.69361    |   0.0 |  1.10
Other   |            | 0.102      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676470.0 ave      676470 max      676470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676470
Ave neighs/atom = 169.11750
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 = 292.753658594998, Press = -2.76145438700095
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13855.978   -13855.978   -14008.378   -14008.378    294.82823    294.82823    47993.153    47993.153   -168.38577   -168.38577 
   18000   -13850.933   -13850.933   -14005.639   -14005.639     299.2901     299.2901    48017.039    48017.039   -448.21053   -448.21053 
Loop time of 62.8921 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.470 hours/ns, 15.900 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    | 61.897     | 61.897     | 61.897     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19552    | 0.19552    | 0.19552    |   0.0 |  0.31
Output  | 0.00022591 | 0.00022591 | 0.00022591 |   0.0 |  0.00
Modify  | 0.69514    | 0.69514    | 0.69514    |   0.0 |  1.11
Other   |            | 0.1038     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      676658.0 ave      676658 max      676658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676658
Ave neighs/atom = 169.16450
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 = 292.913894189825, Press = 3.14273505154834
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13850.933   -13850.933   -14005.639   -14005.639     299.2901     299.2901    48017.039    48017.039   -448.21053   -448.21053 
   19000   -13855.817   -13855.817   -14007.947   -14007.947    294.30554    294.30554    47957.654    47957.654    837.07687    837.07687 
Loop time of 63.3268 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 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    | 62.326     | 62.326     | 62.326     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19869    | 0.19869    | 0.19869    |   0.0 |  0.31
Output  | 0.00022999 | 0.00022999 | 0.00022999 |   0.0 |  0.00
Modify  | 0.69893    | 0.69893    | 0.69893    |   0.0 |  1.10
Other   |            | 0.1031     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675724.0 ave      675724 max      675724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675724
Ave neighs/atom = 168.93100
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 = 292.948596694365, Press = -4.08770752535922
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13855.817   -13855.817   -14007.947   -14007.947    294.30554    294.30554    47957.654    47957.654    837.07687    837.07687 
   20000    -13851.19    -13851.19   -14005.612   -14005.612    298.73871    298.73871    48030.553    48030.553   -943.90263   -943.90263 
Loop time of 62.5959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.380 ns/day, 17.388 hours/ns, 15.975 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    | 61.61      | 61.61      | 61.61      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19672    | 0.19672    | 0.19672    |   0.0 |  0.31
Output  | 0.00022898 | 0.00022898 | 0.00022898 |   0.0 |  0.00
Modify  | 0.68713    | 0.68713    | 0.68713    |   0.0 |  1.10
Other   |            | 0.1022     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      677404.0 ave      677404 max      677404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677404
Ave neighs/atom = 169.35100
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 = 293.09870664846, Press = -0.969542986346422
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13851.19    -13851.19   -14005.612   -14005.612    298.73871    298.73871    48030.553    48030.553   -943.90263   -943.90263 
   21000   -13857.016   -13857.016   -14006.107   -14006.107    288.42726    288.42726    47974.245    47974.245    544.67993    544.67993 
Loop time of 62.6404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.400 hours/ns, 15.964 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    | 61.657     | 61.657     | 61.657     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19466    | 0.19466    | 0.19466    |   0.0 |  0.31
Output  | 0.00017935 | 0.00017935 | 0.00017935 |   0.0 |  0.00
Modify  | 0.68647    | 0.68647    | 0.68647    |   0.0 |  1.10
Other   |            | 0.1018     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      675442.0 ave      675442 max      675442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675442
Ave neighs/atom = 168.86050
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47989.8258398447

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0