# 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 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  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 (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_001
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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_162736908871_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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8008.4674   -8008.4674        -8160        -8160       293.15       293.15    121268.81    121268.81     1334.677     1334.677 
    1000    -7838.492    -7838.492   -7987.9509   -7987.9509    289.13838    289.13838    124762.48    124762.48   -357.52213   -357.52213 
Loop time of 275.573 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.314 ns/day, 76.548 hours/ns, 3.629 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    | 274.52     | 274.52     | 274.52     |   0.0 | 99.62
Neigh   | 0.12127    | 0.12127    | 0.12127    |   0.0 |  0.04
Comm    | 0.13913    | 0.13913    | 0.13913    |   0.0 |  0.05
Output  | 0.00022458 | 0.00022458 | 0.00022458 |   0.0 |  0.00
Modify  | 0.69603    | 0.69603    | 0.69603    |   0.0 |  0.25
Other   |            | 0.0975     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4893.00 ave        4893 max        4893 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:      218304.0 ave      218304 max      218304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218304
Ave neighs/atom = 54.576000
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7838.492    -7838.492   -7987.9509   -7987.9509    289.13838    289.13838    124762.48    124762.48   -357.52213   -357.52213 
    2000   -7850.2898   -7850.2898   -7996.7073   -7996.7073    283.25455    283.25455    124488.67    124488.67   -23.153932   -23.153932 
Loop time of 257.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.620 hours/ns, 3.878 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.82     | 256.82     | 256.82     |   0.0 | 99.61
Neigh   | 0.15656    | 0.15656    | 0.15656    |   0.0 |  0.06
Comm    | 0.12756    | 0.12756    | 0.12756    |   0.0 |  0.05
Output  | 0.00025625 | 0.00025625 | 0.00025625 |   0.0 |  0.00
Modify  | 0.63579    | 0.63579    | 0.63579    |   0.0 |  0.25
Other   |            | 0.09469    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4812.00 ave        4812 max        4812 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:      218568.0 ave      218568 max      218568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218568
Ave neighs/atom = 54.642000
Neighbor list builds = 4
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7850.2898   -7850.2898   -7996.7073   -7996.7073    283.25455    283.25455    124488.67    124488.67   -23.153932   -23.153932 
    3000   -7847.8065   -7847.8065   -7998.5788   -7998.5788    291.67935    291.67935    124459.83    124459.83   -105.32417   -105.32417 
Loop time of 258.587 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.830 hours/ns, 3.867 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.61     | 257.61     | 257.61     |   0.0 | 99.62
Neigh   | 0.11762    | 0.11762    | 0.11762    |   0.0 |  0.05
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.05
Output  | 0.00021192 | 0.00021192 | 0.00021192 |   0.0 |  0.00
Modify  | 0.63657    | 0.63657    | 0.63657    |   0.0 |  0.25
Other   |            | 0.09529    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4847.00 ave        4847 max        4847 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:      218008.0 ave      218008 max      218008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218008
Ave neighs/atom = 54.502000
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7847.8065   -7847.8065   -7998.5788   -7998.5788    291.67935    291.67935    124459.83    124459.83   -105.32417   -105.32417 
    4000   -7851.4094   -7851.4094   -8003.3054   -8003.3054    293.85317    293.85317    124369.74    124369.74      9.35431      9.35431 
Loop time of 259.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.969 hours/ns, 3.860 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.11     | 258.11     | 258.11     |   0.0 | 99.62
Neigh   | 0.1177     | 0.1177     | 0.1177     |   0.0 |  0.05
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.05
Output  | 0.00021142 | 0.00021142 | 0.00021142 |   0.0 |  0.00
Modify  | 0.63657    | 0.63657    | 0.63657    |   0.0 |  0.25
Other   |            | 0.0951     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4855.00 ave        4855 max        4855 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:      218014.0 ave      218014 max      218014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218014
Ave neighs/atom = 54.503500
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7851.4094   -7851.4094   -8003.3054   -8003.3054    293.85317    293.85317    124369.74    124369.74      9.35431      9.35431 
    5000   -7846.1413   -7846.1413   -7997.7314   -7997.7314    293.26142    293.26142    124516.15    124516.15   -123.78332   -123.78332 
Loop time of 258.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.838 hours/ns, 3.867 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.64     | 257.64     | 257.64     |   0.0 | 99.62
Neigh   | 0.11739    | 0.11739    | 0.11739    |   0.0 |  0.05
Comm    | 0.12634    | 0.12634    | 0.12634    |   0.0 |  0.05
Output  | 0.00017749 | 0.00017749 | 0.00017749 |   0.0 |  0.00
Modify  | 0.64076    | 0.64076    | 0.64076    |   0.0 |  0.25
Other   |            | 0.09549    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4807.00 ave        4807 max        4807 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:      218374.0 ave      218374 max      218374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218374
Ave neighs/atom = 54.593500
Neighbor list builds = 3
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 = 292.009966820774, Press = 102.294446411539
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7846.1413   -7846.1413   -7997.7314   -7997.7314    293.26142    293.26142    124516.15    124516.15   -123.78332   -123.78332 
    6000   -7847.8954   -7847.8954   -7999.4925   -7999.4925    293.27487    293.27487    124566.73    124566.73    -365.4579    -365.4579 
Loop time of 259.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.960 hours/ns, 3.860 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.06     | 258.06     | 258.06     |   0.0 | 99.62
Neigh   | 0.11781    | 0.11781    | 0.11781    |   0.0 |  0.05
Comm    | 0.12596    | 0.12596    | 0.12596    |   0.0 |  0.05
Output  | 0.00017499 | 0.00017499 | 0.00017499 |   0.0 |  0.00
Modify  | 0.65778    | 0.65778    | 0.65778    |   0.0 |  0.25
Other   |            | 0.0952     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4875.00 ave        4875 max        4875 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:      217952.0 ave      217952 max      217952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217952
Ave neighs/atom = 54.488000
Neighbor list builds = 3
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 = 293.594001355744, Press = 1.19221903971373
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7847.8954   -7847.8954   -7999.4925   -7999.4925    293.27487    293.27487    124566.73    124566.73    -365.4579    -365.4579 
    7000   -7849.5046   -7849.5046   -8001.4808   -8001.4808    294.00828    294.00828    124373.25    124373.25    127.56934    127.56934 
Loop time of 258.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.926 hours/ns, 3.862 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.94     | 257.94     | 257.94     |   0.0 | 99.62
Neigh   | 0.11785    | 0.11785    | 0.11785    |   0.0 |  0.05
Comm    | 0.12427    | 0.12427    | 0.12427    |   0.0 |  0.05
Output  | 0.00017978 | 0.00017978 | 0.00017978 |   0.0 |  0.00
Modify  | 0.65783    | 0.65783    | 0.65783    |   0.0 |  0.25
Other   |            | 0.09547    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4828.00 ave        4828 max        4828 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:      218164.0 ave      218164 max      218164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218164
Ave neighs/atom = 54.541000
Neighbor list builds = 3
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 = 293.40561987387, Press = -4.95523361885441
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7849.5046   -7849.5046   -8001.4808   -8001.4808    294.00828    294.00828    124373.25    124373.25    127.56934    127.56934 
    8000   -7853.9647   -7853.9647   -8004.2882   -8004.2882    290.81095    290.81095     124133.6     124133.6    845.95375    845.95375 
Loop time of 258.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.833 hours/ns, 3.867 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.6      | 257.6      | 257.6      |   0.0 | 99.61
Neigh   | 0.11775    | 0.11775    | 0.11775    |   0.0 |  0.05
Comm    | 0.12629    | 0.12629    | 0.12629    |   0.0 |  0.05
Output  | 0.00017819 | 0.00017819 | 0.00017819 |   0.0 |  0.00
Modify  | 0.65925    | 0.65925    | 0.65925    |   0.0 |  0.25
Other   |            | 0.09431    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4865.00 ave        4865 max        4865 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:      218490.0 ave      218490 max      218490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218490
Ave neighs/atom = 54.622500
Neighbor list builds = 3
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 = 293.316481653718, Press = 5.09426351682879
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7853.9647   -7853.9647   -8004.2882   -8004.2882    290.81095    290.81095     124133.6     124133.6    845.95375    845.95375 
    9000   -7850.1528   -7850.1528   -8002.1961   -8002.1961    294.13811    294.13811    124397.74    124397.74    60.251521    60.251521 
Loop time of 259.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.118 hours/ns, 3.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.59     | 258.59     | 258.59     |   0.0 | 99.60
Neigh   | 0.15684    | 0.15684    | 0.15684    |   0.0 |  0.06
Comm    | 0.12648    | 0.12648    | 0.12648    |   0.0 |  0.05
Output  | 0.00017713 | 0.00017713 | 0.00017713 |   0.0 |  0.00
Modify  | 0.65836    | 0.65836    | 0.65836    |   0.0 |  0.25
Other   |            | 0.09504    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4811.00 ave        4811 max        4811 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:      218188.0 ave      218188 max      218188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218188
Ave neighs/atom = 54.547000
Neighbor list builds = 4
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 = 293.09185629553, Press = 5.18449899729901
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7850.1528   -7850.1528   -8002.1961   -8002.1961    294.13811    294.13811    124397.74    124397.74    60.251521    60.251521 
   10000   -7848.1965   -7848.1965   -8000.1394   -8000.1394    293.94383    293.94383    124547.02    124547.02   -403.87545   -403.87545 
Loop time of 259.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.983 hours/ns, 3.859 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.14     | 258.14     | 258.14     |   0.0 | 99.62
Neigh   | 0.11749    | 0.11749    | 0.11749    |   0.0 |  0.05
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.05
Output  | 0.00017682 | 0.00017682 | 0.00017682 |   0.0 |  0.00
Modify  | 0.65722    | 0.65722    | 0.65722    |   0.0 |  0.25
Other   |            | 0.0949     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4853.00 ave        4853 max        4853 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:      218268.0 ave      218268 max      218268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218268
Ave neighs/atom = 54.567000
Neighbor list builds = 3
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 = 293.246850969375, Press = 0.398498628580841
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7848.1965   -7848.1965   -8000.1394   -8000.1394    293.94383    293.94383    124547.02    124547.02   -403.87545   -403.87545 
   11000   -7848.7892   -7848.7892   -8001.9841   -8001.9841    296.36587    296.36587    124375.18    124375.18    184.99134    184.99134 
Loop time of 258.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.836 hours/ns, 3.867 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.61     | 257.61     | 257.61     |   0.0 | 99.61
Neigh   | 0.11749    | 0.11749    | 0.11749    |   0.0 |  0.05
Comm    | 0.12739    | 0.12739    | 0.12739    |   0.0 |  0.05
Output  | 0.00017687 | 0.00017687 | 0.00017687 |   0.0 |  0.00
Modify  | 0.65638    | 0.65638    | 0.65638    |   0.0 |  0.25
Other   |            | 0.09601    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4879.00 ave        4879 max        4879 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:      217990.0 ave      217990 max      217990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217990
Ave neighs/atom = 54.497500
Neighbor list builds = 3
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 = 293.221732968219, Press = -2.18615514176213
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7848.7892   -7848.7892   -8001.9841   -8001.9841    296.36587    296.36587    124375.18    124375.18    184.99134    184.99134 
   12000   -7848.1841   -7848.1841   -8001.9068   -8001.9068    297.38694    297.38694    124227.38    124227.38    701.34034    701.34034 
Loop time of 259.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.119 hours/ns, 3.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.6      | 258.6      | 258.6      |   0.0 | 99.60
Neigh   | 0.15663    | 0.15663    | 0.15663    |   0.0 |  0.06
Comm    | 0.12553    | 0.12553    | 0.12553    |   0.0 |  0.05
Output  | 0.00017876 | 0.00017876 | 0.00017876 |   0.0 |  0.00
Modify  | 0.65821    | 0.65821    | 0.65821    |   0.0 |  0.25
Other   |            | 0.09422    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4834.00 ave        4834 max        4834 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:      217864.0 ave      217864 max      217864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217864
Ave neighs/atom = 54.466000
Neighbor list builds = 4
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 = 293.201289669193, Press = -0.599358922096879
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7848.1841   -7848.1841   -8001.9068   -8001.9068    297.38694    297.38694    124227.38    124227.38    701.34034    701.34034 
   13000   -7849.4516   -7849.4516   -8002.7382   -8002.7382    296.54331    296.54331    124295.99    124295.99    452.47213    452.47213 
Loop time of 258.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.902 hours/ns, 3.863 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.85     | 257.85     | 257.85     |   0.0 | 99.61
Neigh   | 0.11748    | 0.11748    | 0.11748    |   0.0 |  0.05
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.05
Output  | 0.00017582 | 0.00017582 | 0.00017582 |   0.0 |  0.00
Modify  | 0.65843    | 0.65843    | 0.65843    |   0.0 |  0.25
Other   |            | 0.09451    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4846.00 ave        4846 max        4846 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:      218274.0 ave      218274 max      218274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218274
Ave neighs/atom = 54.568500
Neighbor list builds = 3
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 = 293.198499729357, Press = 1.22318191072438
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7849.4516   -7849.4516   -8002.7382   -8002.7382    296.54331    296.54331    124295.99    124295.99    452.47213    452.47213 
   14000   -7848.9884   -7848.9884   -7999.9126   -7999.9126    291.97309    291.97309    124396.76    124396.76    214.79174    214.79174 
Loop time of 259.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.002 hours/ns, 3.858 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.21     | 258.21     | 258.21     |   0.0 | 99.62
Neigh   | 0.11775    | 0.11775    | 0.11775    |   0.0 |  0.05
Comm    | 0.12571    | 0.12571    | 0.12571    |   0.0 |  0.05
Output  | 0.00017755 | 0.00017755 | 0.00017755 |   0.0 |  0.00
Modify  | 0.65843    | 0.65843    | 0.65843    |   0.0 |  0.25
Other   |            | 0.09503    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4771.00 ave        4771 max        4771 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:      217992.0 ave      217992 max      217992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217992
Ave neighs/atom = 54.498000
Neighbor list builds = 3
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 = 293.205500101595, Press = 0.653628141839355
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7848.9884   -7848.9884   -7999.9126   -7999.9126    291.97309    291.97309    124396.76    124396.76    214.79174    214.79174 
   15000   -7848.4738   -7848.4738   -7999.2377   -7999.2377    291.66302    291.66302     124429.9     124429.9     112.6064     112.6064 
Loop time of 277.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 77.008 hours/ns, 3.607 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    | 276.09     | 276.09     | 276.09     |   0.0 | 99.59
Neigh   | 0.16274    | 0.16274    | 0.16274    |   0.0 |  0.06
Comm    | 0.13615    | 0.13615    | 0.13615    |   0.0 |  0.05
Output  | 0.0033966  | 0.0033966  | 0.0033966  |   0.0 |  0.00
Modify  | 0.73554    | 0.73554    | 0.73554    |   0.0 |  0.27
Other   |            | 0.09893    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4881.00 ave        4881 max        4881 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:      218180.0 ave      218180 max      218180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218180
Ave neighs/atom = 54.545000
Neighbor list builds = 4
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 = 293.227125120107, Press = 0.756690594484675
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7848.4738   -7848.4738   -7999.2377   -7999.2377    291.66302    291.66302     124429.9     124429.9     112.6064     112.6064 
   16000   -7852.2752   -7852.2752   -8004.5955   -8004.5955     294.6739     294.6739    124461.75    124461.75   -326.99385   -326.99385 
Loop time of 286.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.302 ns/day, 79.584 hours/ns, 3.490 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 285.37     | 285.37     | 285.37     |   0.0 | 99.61
Neigh   | 0.12586    | 0.12586    | 0.12586    |   0.0 |  0.04
Comm    | 0.14114    | 0.14114    | 0.14114    |   0.0 |  0.05
Output  | 0.00017741 | 0.00017741 | 0.00017741 |   0.0 |  0.00
Modify  | 0.76311    | 0.76311    | 0.76311    |   0.0 |  0.27
Other   |            | 0.1001     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4832.00 ave        4832 max        4832 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:      218400.0 ave      218400 max      218400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218400
Ave neighs/atom = 54.600000
Neighbor list builds = 3
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
124432.545121894

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0