# 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 3.9173715934157367*${_u_distance}
variable latticeconst_converted equal 3.9173715934157367*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737159341574
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
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 (39.173716 39.173716 39.173716)
  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 (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.2017852415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2017852415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2017852415 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_343168101490_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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22938.806   -22938.806       -23080       -23080       273.15       273.15    60115.202    60115.202    2508.7027    2508.7027 
    1000   -22789.496   -22789.496   -22940.184   -22940.184    291.51711    291.51711    60599.473    60599.473    489.84722    489.84722 
Loop time of 195.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.413 hours/ns, 5.105 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    | 194.93     | 194.93     | 194.93     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.08
Output  | 0.00022508 | 0.00022508 | 0.00022508 |   0.0 |  0.00
Modify  | 0.70393    | 0.70393    | 0.70393    |   0.0 |  0.36
Other   |            | 0.09908    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22789.496   -22789.496   -22940.184   -22940.184    291.51711    291.51711    60599.473    60599.473    489.84722    489.84722 
    2000   -22797.661   -22797.661   -22943.729   -22943.729    282.57907    282.57907    60617.878    60617.878   -1031.1654   -1031.1654 
Loop time of 206.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.490 hours/ns, 4.832 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    | 206.01     | 206.01     | 206.01     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15128    | 0.15128    | 0.15128    |   0.0 |  0.07
Output  | 0.00028797 | 0.00028797 | 0.00028797 |   0.0 |  0.00
Modify  | 0.70094    | 0.70094    | 0.70094    |   0.0 |  0.34
Other   |            | 0.09905    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311042.0 ave      311042 max      311042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311042
Ave neighs/atom = 77.760500
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22797.661   -22797.661   -22943.729   -22943.729    282.57907    282.57907    60617.878    60617.878   -1031.1654   -1031.1654 
    3000   -22798.999   -22798.999   -22943.632   -22943.632    279.80238    279.80238    60631.018    60631.018   -1688.4903   -1688.4903 
Loop time of 228.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.490 hours/ns, 4.375 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    | 227.49     | 227.49     | 227.49     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16348    | 0.16348    | 0.16348    |   0.0 |  0.07
Output  | 0.00021725 | 0.00021725 | 0.00021725 |   0.0 |  0.00
Modify  | 0.80984    | 0.80984    | 0.80984    |   0.0 |  0.35
Other   |            | 0.1062     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311208.0 ave      311208 max      311208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311208
Ave neighs/atom = 77.802000
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22798.999   -22798.999   -22943.632   -22943.632    279.80238    279.80238    60631.018    60631.018   -1688.4903   -1688.4903 
    4000   -22794.726   -22794.726   -22942.034   -22942.034    284.97901    284.97901    60545.098    60545.098    2878.1294    2878.1294 
Loop time of 210.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.537 hours/ns, 4.745 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    | 209.75     | 209.75     | 209.75     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1561     | 0.1561     | 0.1561     |   0.0 |  0.07
Output  | 0.00021311 | 0.00021311 | 0.00021311 |   0.0 |  0.00
Modify  | 0.73105    | 0.73105    | 0.73105    |   0.0 |  0.35
Other   |            | 0.09981    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310964.0 ave      310964 max      310964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310964
Ave neighs/atom = 77.741000
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22794.726   -22794.726   -22942.034   -22942.034    284.97901    284.97901    60545.098    60545.098    2878.1294    2878.1294 
    5000   -22799.179   -22799.179   -22938.983   -22938.983      270.461      270.461    60605.748    60605.748    69.248817    69.248817 
Loop time of 220.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.386 hours/ns, 4.525 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    | 219.94     | 219.94     | 219.94     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16082    | 0.16082    | 0.16082    |   0.0 |  0.07
Output  | 0.00030253 | 0.00030253 | 0.00030253 |   0.0 |  0.00
Modify  | 0.78289    | 0.78289    | 0.78289    |   0.0 |  0.35
Other   |            | 0.1047     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311276.0 ave      311276 max      311276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311276
Ave neighs/atom = 77.819000
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 = 275.94552226427, Press = 131.896668382248
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22799.179   -22799.179   -22938.983   -22938.983      270.461      270.461    60605.748    60605.748    69.248817    69.248817 
    6000   -22798.385   -22798.385   -22940.749   -22940.749    275.41297    275.41297    60617.017    60617.017   -588.31691   -588.31691 
Loop time of 224.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.385 ns/day, 62.339 hours/ns, 4.456 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    | 223.33     | 223.33     | 223.33     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16178    | 0.16178    | 0.16178    |   0.0 |  0.07
Output  | 0.00017893 | 0.00017893 | 0.00017893 |   0.0 |  0.00
Modify  | 0.8256     | 0.8256     | 0.8256     |   0.0 |  0.37
Other   |            | 0.1063     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310922.0 ave      310922 max      310922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310922
Ave neighs/atom = 77.730500
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 = 273.532538368426, Press = 11.9032428954261
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22798.385   -22798.385   -22940.749   -22940.749    275.41297    275.41297    60617.017    60617.017   -588.31691   -588.31691 
    7000     -22796.9     -22796.9   -22936.969   -22936.969    270.97172    270.97172    60582.704    60582.704    1460.3455    1460.3455 
Loop time of 222.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.388 ns/day, 61.893 hours/ns, 4.488 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    | 221.73     | 221.73     | 221.73     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16198    | 0.16198    | 0.16198    |   0.0 |  0.07
Output  | 0.00018531 | 0.00018531 | 0.00018531 |   0.0 |  0.00
Modify  | 0.81669    | 0.81669    | 0.81669    |   0.0 |  0.37
Other   |            | 0.1052     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311054.0 ave      311054 max      311054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311054
Ave neighs/atom = 77.763500
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 = 273.027415042649, Press = 16.8217000018587
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -22796.9     -22796.9   -22936.969   -22936.969    270.97172    270.97172    60582.704    60582.704    1460.3455    1460.3455 
    8000   -22797.826   -22797.826   -22937.808   -22937.808    270.80583    270.80583    60621.234    60621.234   -312.39657   -312.39657 
Loop time of 196.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.569 hours/ns, 5.090 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    | 195.53     | 195.53     | 195.53     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14662    | 0.14662    | 0.14662    |   0.0 |  0.07
Output  | 0.00018332 | 0.00018332 | 0.00018332 |   0.0 |  0.00
Modify  | 0.67507    | 0.67507    | 0.67507    |   0.0 |  0.34
Other   |            | 0.09338    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310872.0 ave      310872 max      310872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310872
Ave neighs/atom = 77.718000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.352303641853, Press = -0.0166090589278629
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22797.826   -22797.826   -22937.808   -22937.808    270.80583    270.80583    60621.234    60621.234   -312.39657   -312.39657 
    9000   -22801.061   -22801.061   -22941.336   -22941.336    271.37239    271.37239    60609.338    60609.338   -316.34382   -316.34382 
Loop time of 212.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 59.008 hours/ns, 4.707 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    | 211.42     | 211.42     | 211.42     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15458    | 0.15458    | 0.15458    |   0.0 |  0.07
Output  | 0.00022411 | 0.00022411 | 0.00022411 |   0.0 |  0.00
Modify  | 0.75763    | 0.75763    | 0.75763    |   0.0 |  0.36
Other   |            | 0.1011     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311060.0 ave      311060 max      311060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311060
Ave neighs/atom = 77.765000
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 = 272.989590482947, Press = 13.8871736705298
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22801.061   -22801.061   -22941.336   -22941.336    271.37239    271.37239    60609.338    60609.338   -316.34382   -316.34382 
   10000   -22795.713   -22795.713   -22935.439   -22935.439    270.30968    270.30968    60664.137    60664.137   -2085.7081   -2085.7081 
Loop time of 227.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.291 hours/ns, 4.389 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    | 226.74     | 226.74     | 226.74     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16496    | 0.16496    | 0.16496    |   0.0 |  0.07
Output  | 0.00028739 | 0.00028739 | 0.00028739 |   0.0 |  0.00
Modify  | 0.83983    | 0.83983    | 0.83983    |   0.0 |  0.37
Other   |            | 0.1077     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311056.0 ave      311056 max      311056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311056
Ave neighs/atom = 77.764000
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 = 272.998495654695, Press = 2.08839688792094
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22795.713   -22795.713   -22935.439   -22935.439    270.30968    270.30968    60664.137    60664.137   -2085.7081   -2085.7081 
   11000   -22804.195   -22804.195   -22943.267   -22943.267    269.04346    269.04346    60605.468    60605.468   -380.70363   -380.70363 
Loop time of 220.234 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.176 hours/ns, 4.541 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    | 219.17     | 219.17     | 219.17     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16042    | 0.16042    | 0.16042    |   0.0 |  0.07
Output  | 0.00025179 | 0.00025179 | 0.00025179 |   0.0 |  0.00
Modify  | 0.79656    | 0.79656    | 0.79656    |   0.0 |  0.36
Other   |            | 0.1033     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310990.0 ave      310990 max      310990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310990
Ave neighs/atom = 77.747500
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 = 272.80281953035, Press = -1.61719534321981
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22804.195   -22804.195   -22943.267   -22943.267    269.04346    269.04346    60605.468    60605.468   -380.70363   -380.70363 
   12000   -22799.916   -22799.916   -22938.619   -22938.619    268.33046    268.33046    60580.523    60580.523    1427.0089    1427.0089 
Loop time of 209.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.413 ns/day, 58.088 hours/ns, 4.782 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    | 208.12     | 208.12     | 208.12     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15201    | 0.15201    | 0.15201    |   0.0 |  0.07
Output  | 0.0001904  | 0.0001904  | 0.0001904  |   0.0 |  0.00
Modify  | 0.74473    | 0.74473    | 0.74473    |   0.0 |  0.36
Other   |            | 0.1015     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311044.0 ave      311044 max      311044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311044
Ave neighs/atom = 77.761000
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 = 272.812829196115, Press = -0.386277259893962
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22799.916   -22799.916   -22938.619   -22938.619    268.33046    268.33046    60580.523    60580.523    1427.0089    1427.0089 
   13000   -22799.101   -22799.101   -22941.518   -22941.518    275.51642    275.51642    60590.699    60590.699    567.87179    567.87179 
Loop time of 201.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.017 hours/ns, 4.959 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    | 200.71     | 200.71     | 200.71     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14925    | 0.14925    | 0.14925    |   0.0 |  0.07
Output  | 0.00018361 | 0.00018361 | 0.00018361 |   0.0 |  0.00
Modify  | 0.70508    | 0.70508    | 0.70508    |   0.0 |  0.35
Other   |            | 0.09653    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310994.0 ave      310994 max      310994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310994
Ave neighs/atom = 77.748500
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 = 272.863288418383, Press = -0.266304493201165
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22799.101   -22799.101   -22941.518   -22941.518    275.51642    275.51642    60590.699    60590.699    567.87179    567.87179 
   14000   -22794.532   -22794.532   -22939.149   -22939.149    279.77194    279.77194    60568.273    60568.273    2049.2143    2049.2143 
Loop time of 216.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.399 ns/day, 60.134 hours/ns, 4.619 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    | 215.44     | 215.44     | 215.44     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15743    | 0.15743    | 0.15743    |   0.0 |  0.07
Output  | 0.00024313 | 0.00024313 | 0.00024313 |   0.0 |  0.00
Modify  | 0.77948    | 0.77948    | 0.77948    |   0.0 |  0.36
Other   |            | 0.104      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311046.0 ave      311046 max      311046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311046
Ave neighs/atom = 77.761500
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 = 273.108549635175, Press = 2.65015649303727
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22794.532   -22794.532   -22939.149   -22939.149    279.77194    279.77194    60568.273    60568.273    2049.2143    2049.2143 
   15000   -22798.368   -22798.368   -22939.446   -22939.446    272.92463    272.92463    60613.087    60613.087   -157.79306   -157.79306 
Loop time of 219.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.939 hours/ns, 4.558 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    | 218.33     | 218.33     | 218.33     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15757    | 0.15757    | 0.15757    |   0.0 |  0.07
Output  | 0.00045985 | 0.00045985 | 0.00045985 |   0.0 |  0.00
Modify  | 0.7909     | 0.7909     | 0.7909     |   0.0 |  0.36
Other   |            | 0.1038     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311032.0 ave      311032 max      311032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311032
Ave neighs/atom = 77.758000
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 = 273.092541465164, Press = 4.22102742721494
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22798.368   -22798.368   -22939.446   -22939.446    272.92463    272.92463    60613.087    60613.087   -157.79306   -157.79306 
   16000   -22798.172   -22798.172   -22938.756   -22938.756    271.96889    271.96889    60636.277    60636.277   -1273.4024   -1273.4024 
Loop time of 225.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.383 ns/day, 62.710 hours/ns, 4.430 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    | 224.65     | 224.65     | 224.65     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16402    | 0.16402    | 0.16402    |   0.0 |  0.07
Output  | 0.00017689 | 0.00017689 | 0.00017689 |   0.0 |  0.00
Modify  | 0.83233    | 0.83233    | 0.83233    |   0.0 |  0.37
Other   |            | 0.1069     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310994.0 ave      310994 max      310994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310994
Ave neighs/atom = 77.748500
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 = 273.021797614914, Press = 1.22334430776381
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22798.172   -22798.172   -22938.756   -22938.756    271.96889    271.96889    60636.277    60636.277   -1273.4024   -1273.4024 
   17000   -22796.512   -22796.512   -22940.468   -22940.468    278.49373    278.49373    60652.455    60652.455   -2193.0832   -2193.0832 
Loop time of 223.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.387 ns/day, 61.946 hours/ns, 4.484 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    | 221.92     | 221.92     | 221.92     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16444    | 0.16444    | 0.16444    |   0.0 |  0.07
Output  | 0.00018895 | 0.00018895 | 0.00018895 |   0.0 |  0.00
Modify  | 0.81739    | 0.81739    | 0.81739    |   0.0 |  0.37
Other   |            | 0.1057     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310920.0 ave      310920 max      310920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310920
Ave neighs/atom = 77.730000
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 = 272.990409366536, Press = -0.748531474907151
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22796.512   -22796.512   -22940.468   -22940.468    278.49373    278.49373    60652.455    60652.455   -2193.0832   -2193.0832 
   18000   -22798.272   -22798.272   -22937.812   -22937.812    269.95048    269.95048    60588.438    60588.438     1078.922     1078.922 
Loop time of 218.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.595 hours/ns, 4.584 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    | 217.08     | 217.08     | 217.08     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15963    | 0.15963    | 0.15963    |   0.0 |  0.07
Output  | 0.00023371 | 0.00023371 | 0.00023371 |   0.0 |  0.00
Modify  | 0.79435    | 0.79435    | 0.79435    |   0.0 |  0.36
Other   |            | 0.1044     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311008.0 ave      311008 max      311008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311008
Ave neighs/atom = 77.752000
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 = 272.948461242664, Press = -0.190584824930846
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22798.272   -22798.272   -22937.812   -22937.812    269.95048    269.95048    60588.438    60588.438     1078.922     1078.922 
   19000   -22795.757   -22795.757   -22937.716   -22937.716    274.63052    274.63052      60584.1      60584.1    1403.6409    1403.6409 
Loop time of 195.555 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.321 hours/ns, 5.114 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    | 194.64     | 194.64     | 194.64     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14524    | 0.14524    | 0.14524    |   0.0 |  0.07
Output  | 0.000254   | 0.000254   | 0.000254   |   0.0 |  0.00
Modify  | 0.67328    | 0.67328    | 0.67328    |   0.0 |  0.34
Other   |            | 0.0948     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310990.0 ave      310990 max      310990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310990
Ave neighs/atom = 77.747500
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 = 272.937630315652, Press = 3.46750712769945
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22795.757   -22795.757   -22937.716   -22937.716    274.63052    274.63052      60584.1      60584.1    1403.6409    1403.6409 
   20000   -22801.372   -22801.372    -22938.74    -22938.74    265.74754    265.74754    60642.389    60642.389   -1572.4087   -1572.4087 
Loop time of 197.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.882 hours/ns, 5.061 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    | 196.65     | 196.65     | 196.65     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14944    | 0.14944    | 0.14944    |   0.0 |  0.08
Output  | 0.00018802 | 0.00018802 | 0.00018802 |   0.0 |  0.00
Modify  | 0.68618    | 0.68618    | 0.68618    |   0.0 |  0.35
Other   |            | 0.0948     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311028.0 ave      311028 max      311028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311028
Ave neighs/atom = 77.757000
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 = 272.906628128732, Press = 1.14125590387107
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22801.372   -22801.372    -22938.74    -22938.74    265.74754    265.74754    60642.389    60642.389   -1572.4087   -1572.4087 
   21000   -22796.944   -22796.944    -22939.17    -22939.17    275.14556    275.14556    60616.186    60616.186   -364.50781   -364.50781 
Loop time of 206.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.461 hours/ns, 4.834 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    | 205.86     | 205.86     | 205.86     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15264    | 0.15264    | 0.15264    |   0.0 |  0.07
Output  | 0.00018311 | 0.00018311 | 0.00018311 |   0.0 |  0.00
Modify  | 0.74084    | 0.74084    | 0.74084    |   0.0 |  0.36
Other   |            | 0.09986    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310974.0 ave      310974 max      310974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310974
Ave neighs/atom = 77.743500
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 = 272.868573454136, Press = 1.91361515455225
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22796.944   -22796.944    -22939.17    -22939.17    275.14556    275.14556    60616.186    60616.186   -364.50781   -364.50781 
   22000   -22798.994   -22798.994   -22939.682   -22939.682    272.17159    272.17159    60624.761    60624.761   -878.82245   -878.82245 
Loop time of 222.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.388 ns/day, 61.931 hours/ns, 4.485 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    | 221.86     | 221.86     | 221.86     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.161      | 0.161      | 0.161      |   0.0 |  0.07
Output  | 0.00018525 | 0.00018525 | 0.00018525 |   0.0 |  0.00
Modify  | 0.81698    | 0.81698    | 0.81698    |   0.0 |  0.37
Other   |            | 0.1068     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311064.0 ave      311064 max      311064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311064
Ave neighs/atom = 77.766000
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 = 272.883905704444, Press = 0.991835152115807
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22798.994   -22798.994   -22939.682   -22939.682    272.17159    272.17159    60624.761    60624.761   -878.82245   -878.82245 
   23000   -22796.167   -22796.167   -22938.288   -22938.288     274.9426     274.9426    60627.181    60627.181   -714.39345   -714.39345 
Loop time of 223.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.386 ns/day, 62.166 hours/ns, 4.468 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    | 222.72     | 222.72     | 222.72     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16236    | 0.16236    | 0.16236    |   0.0 |  0.07
Output  | 0.0002243  | 0.0002243  | 0.0002243  |   0.0 |  0.00
Modify  | 0.80996    | 0.80996    | 0.80996    |   0.0 |  0.36
Other   |            | 0.1056     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310922.0 ave      310922 max      310922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310922
Ave neighs/atom = 77.730500
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 = 272.976869886744, Press = -0.347559759633237
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22796.167   -22796.167   -22938.288   -22938.288     274.9426     274.9426    60627.181    60627.181   -714.39345   -714.39345 
   24000   -22799.849   -22799.849    -22938.07    -22938.07    267.39756    267.39756    60637.118    60637.118   -1203.3371   -1203.3371 
Loop time of 226.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 62.971 hours/ns, 4.411 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    | 225.58     | 225.58     | 225.58     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16425    | 0.16425    | 0.16425    |   0.0 |  0.07
Output  | 0.0001832  | 0.0001832  | 0.0001832  |   0.0 |  0.00
Modify  | 0.84046    | 0.84046    | 0.84046    |   0.0 |  0.37
Other   |            | 0.1072     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311010.0 ave      311010 max      311010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311010
Ave neighs/atom = 77.752500
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 = 272.876635668144, Press = -0.529355581965965
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22799.849   -22799.849    -22938.07    -22938.07    267.39756    267.39756    60637.118    60637.118   -1203.3371   -1203.3371 
   25000   -22800.441   -22800.441   -22941.629   -22941.629    273.13814    273.13814    60563.953    60563.953    1714.2201    1714.2201 
Loop time of 221.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.661 hours/ns, 4.505 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    | 220.9      | 220.9      | 220.9      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16196    | 0.16196    | 0.16196    |   0.0 |  0.07
Output  | 0.00018402 | 0.00018402 | 0.00018402 |   0.0 |  0.00
Modify  | 0.81466    | 0.81466    | 0.81466    |   0.0 |  0.37
Other   |            | 0.107      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310932.0 ave      310932 max      310932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310932
Ave neighs/atom = 77.733000
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 = 272.916343788602, Press = 0.430425598074097
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22800.441   -22800.441   -22941.629   -22941.629    273.13814    273.13814    60563.953    60563.953    1714.2201    1714.2201 
   26000   -22796.844   -22796.844   -22936.507   -22936.507    270.18702    270.18702    60589.034    60589.034     1255.643     1255.643 
Loop time of 227.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 63.066 hours/ns, 4.405 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    | 225.93     | 225.93     | 225.93     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16342    | 0.16342    | 0.16342    |   0.0 |  0.07
Output  | 0.00018363 | 0.00018363 | 0.00018363 |   0.0 |  0.00
Modify  | 0.83837    | 0.83837    | 0.83837    |   0.0 |  0.37
Other   |            | 0.1076     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311078.0 ave      311078 max      311078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311078
Ave neighs/atom = 77.769500
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 = 272.890800183525, Press = 1.64890249036584
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22796.844   -22796.844   -22936.507   -22936.507    270.18702    270.18702    60589.034    60589.034     1255.643     1255.643 
   27000   -22800.999   -22800.999   -22941.678   -22941.678    272.15324    272.15324    60627.895    60627.895   -1148.1004   -1148.1004 
Loop time of 227.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.161 hours/ns, 4.398 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    | 226.28     | 226.28     | 226.28     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16284    | 0.16284    | 0.16284    |   0.0 |  0.07
Output  | 0.00023508 | 0.00023508 | 0.00023508 |   0.0 |  0.00
Modify  | 0.83126    | 0.83126    | 0.83126    |   0.0 |  0.37
Other   |            | 0.108      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310980.0 ave      310980 max      310980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310980
Ave neighs/atom = 77.745000
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 = 272.844834536069, Press = -0.535291081943336
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22800.999   -22800.999   -22941.678   -22941.678    272.15324    272.15324    60627.895    60627.895   -1148.1004   -1148.1004 
   28000   -22801.197   -22801.197   -22941.794   -22941.794    271.99436    271.99436    60651.372    60651.372   -2402.0923   -2402.0923 
Loop time of 225.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.383 ns/day, 62.662 hours/ns, 4.433 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    | 224.49     | 224.49     | 224.49     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16299    | 0.16299    | 0.16299    |   0.0 |  0.07
Output  | 0.00029621 | 0.00029621 | 0.00029621 |   0.0 |  0.00
Modify  | 0.82742    | 0.82742    | 0.82742    |   0.0 |  0.37
Other   |            | 0.1064     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311092.0 ave      311092 max      311092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311092
Ave neighs/atom = 77.773000
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 = 272.88408159852, Press = 0.345727605836062
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22801.197   -22801.197   -22941.794   -22941.794    271.99436    271.99436    60651.372    60651.372   -2402.0923   -2402.0923 
   29000   -22796.184   -22796.184   -22935.547   -22935.547    269.60719    269.60719    60615.612    60615.612    191.59544    191.59544 
Loop time of 216.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.399 ns/day, 60.112 hours/ns, 4.621 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    | 215.36     | 215.36     | 215.36     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15841    | 0.15841    | 0.15841    |   0.0 |  0.07
Output  | 0.00018819 | 0.00018819 | 0.00018819 |   0.0 |  0.00
Modify  | 0.78294    | 0.78294    | 0.78294    |   0.0 |  0.36
Other   |            | 0.1038     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311082.0 ave      311082 max      311082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311082
Ave neighs/atom = 77.770500
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 = 272.87840653432, Press = -0.739139453595611
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22796.184   -22796.184   -22935.547   -22935.547    269.60719    269.60719    60615.612    60615.612    191.59544    191.59544 
   30000   -22798.749   -22798.749   -22942.471   -22942.471    278.03834    278.03834    60619.698    60619.698   -1013.6603   -1013.6603 
Loop time of 204.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.728 hours/ns, 4.897 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    | 203.26     | 203.26     | 203.26     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15099    | 0.15099    | 0.15099    |   0.0 |  0.07
Output  | 0.00022445 | 0.00022445 | 0.00022445 |   0.0 |  0.00
Modify  | 0.71487    | 0.71487    | 0.71487    |   0.0 |  0.35
Other   |            | 0.09797    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310970.0 ave      310970 max      310970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310970
Ave neighs/atom = 77.742500
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 = 272.928513672008, Press = -0.360972276912399
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22798.749   -22798.749   -22942.471   -22942.471    278.03834    278.03834    60619.698    60619.698   -1013.6603   -1013.6603 
   31000   -22793.996   -22793.996   -22937.182   -22937.182    277.00415    277.00415    60588.141    60588.141    1251.5847    1251.5847 
Loop time of 218.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.395 ns/day, 60.759 hours/ns, 4.572 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    | 217.68     | 217.68     | 217.68     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15758    | 0.15758    | 0.15758    |   0.0 |  0.07
Output  | 0.00018387 | 0.00018387 | 0.00018387 |   0.0 |  0.00
Modify  | 0.78885    | 0.78885    | 0.78885    |   0.0 |  0.36
Other   |            | 0.1042     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311136.0 ave      311136 max      311136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311136
Ave neighs/atom = 77.784000
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 = 272.998058321591, Press = -0.717459917187598
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22793.996   -22793.996   -22937.182   -22937.182    277.00415    277.00415    60588.141    60588.141    1251.5847    1251.5847 
   32000   -22794.952   -22794.952   -22937.903   -22937.903    276.54685    276.54685    60596.625    60596.625    682.65651    682.65651 
Loop time of 221.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.545 hours/ns, 4.513 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    | 220.49     | 220.49     | 220.49     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16106    | 0.16106    | 0.16106    |   0.0 |  0.07
Output  | 0.00018528 | 0.00018528 | 0.00018528 |   0.0 |  0.00
Modify  | 0.80165    | 0.80165    | 0.80165    |   0.0 |  0.36
Other   |            | 0.1044     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310996.0 ave      310996 max      310996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310996
Ave neighs/atom = 77.749000
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 = 273.005008864747, Press = 0.324145706497467
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22794.952   -22794.952   -22937.903   -22937.903    276.54685    276.54685    60596.625    60596.625    682.65651    682.65651 
   33000   -22798.295   -22798.295   -22939.249   -22939.249    272.68666    272.68666    60548.564    60548.564    2770.5528    2770.5528 
Loop time of 195.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.204 hours/ns, 5.125 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    | 194.23     | 194.23     | 194.23     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14698    | 0.14698    | 0.14698    |   0.0 |  0.08
Output  | 0.00018312 | 0.00018312 | 0.00018312 |   0.0 |  0.00
Modify  | 0.66896    | 0.66896    | 0.66896    |   0.0 |  0.34
Other   |            | 0.09465    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310946.0 ave      310946 max      310946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310946
Ave neighs/atom = 77.736500
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 = 273.049105865462, Press = 2.23055100412838
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22798.295   -22798.295   -22939.249   -22939.249    272.68666    272.68666    60548.564    60548.564    2770.5528    2770.5528 
   34000   -22796.207   -22796.207   -22935.768   -22935.768    269.99018    269.99018    60610.789    60610.789    286.80089    286.80089 
Loop time of 207.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.700 hours/ns, 4.814 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    | 206.72     | 206.72     | 206.72     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15509    | 0.15509    | 0.15509    |   0.0 |  0.07
Output  | 0.0002254  | 0.0002254  | 0.0002254  |   0.0 |  0.00
Modify  | 0.74726    | 0.74726    | 0.74726    |   0.0 |  0.36
Other   |            | 0.1        |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311028.0 ave      311028 max      311028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311028
Ave neighs/atom = 77.757000
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 = 273.055363966108, Press = 0.658177317315517
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22796.207   -22796.207   -22935.768   -22935.768    269.99018    269.99018    60610.789    60610.789    286.80089    286.80089 
   35000   -22795.122   -22795.122   -22940.081   -22940.081    280.43289    280.43289    60598.095    60598.095    440.73958    440.73958 
Loop time of 208.082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.801 hours/ns, 4.806 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    | 207.09     | 207.09     | 207.09     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15182    | 0.15182    | 0.15182    |   0.0 |  0.07
Output  | 0.00025664 | 0.00025664 | 0.00025664 |   0.0 |  0.00
Modify  | 0.74305    | 0.74305    | 0.74305    |   0.0 |  0.36
Other   |            | 0.1007     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310914.0 ave      310914 max      310914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310914
Ave neighs/atom = 77.728500
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 = 273.144995964754, Press = 0.93233432220883
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22795.122   -22795.122   -22940.081   -22940.081    280.43289    280.43289    60598.095    60598.095    440.73958    440.73958 
   36000   -22796.823   -22796.823   -22937.385   -22937.385      271.927      271.927     60620.62     60620.62   -284.93862   -284.93862 
Loop time of 228.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.416 hours/ns, 4.380 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    | 227.19     | 227.19     | 227.19     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16458    | 0.16458    | 0.16458    |   0.0 |  0.07
Output  | 0.00018464 | 0.00018464 | 0.00018464 |   0.0 |  0.00
Modify  | 0.83761    | 0.83761    | 0.83761    |   0.0 |  0.37
Other   |            | 0.1085     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311074.0 ave      311074 max      311074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311074
Ave neighs/atom = 77.768500
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 = 273.178016251613, Press = -0.617405638513217
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22796.823   -22796.823   -22937.385   -22937.385      271.927      271.927     60620.62     60620.62   -284.93862   -284.93862 
   37000   -22800.138   -22800.138   -22939.463   -22939.463    269.53294    269.53294    60606.097    60606.097    19.478154    19.478154 
Loop time of 223.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.386 ns/day, 62.216 hours/ns, 4.465 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    | 222.89     | 222.89     | 222.89     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16229    | 0.16229    | 0.16229    |   0.0 |  0.07
Output  | 0.00018645 | 0.00018645 | 0.00018645 |   0.0 |  0.00
Modify  | 0.81768    | 0.81768    | 0.81768    |   0.0 |  0.37
Other   |            | 0.1049     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311052.0 ave      311052 max      311052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311052
Ave neighs/atom = 77.763000
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 = 273.197357494316, Press = 0.712663948349695
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22800.138   -22800.138   -22939.463   -22939.463    269.53294    269.53294    60606.097    60606.097    19.478154    19.478154 
   38000   -22794.654   -22794.654   -22936.346   -22936.346    274.11257    274.11257    60601.569    60601.569    761.63195    761.63195 
Loop time of 224.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.386 ns/day, 62.237 hours/ns, 4.463 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    | 222.96     | 222.96     | 222.96     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16336    | 0.16336    | 0.16336    |   0.0 |  0.07
Output  | 0.00018202 | 0.00018202 | 0.00018202 |   0.0 |  0.00
Modify  | 0.81907    | 0.81907    | 0.81907    |   0.0 |  0.37
Other   |            | 0.1072     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310974.0 ave      310974 max      310974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310974
Ave neighs/atom = 77.743500
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 = 273.228128740707, Press = -0.547384293489495
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22794.654   -22794.654   -22936.346   -22936.346    274.11257    274.11257    60601.569    60601.569    761.63195    761.63195 
   39000   -22800.232   -22800.232   -22942.138   -22942.138     274.5269     274.5269    60589.402    60589.402    426.75338    426.75338 
Loop time of 221.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.469 hours/ns, 4.519 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    | 220.22     | 220.22     | 220.22     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15951    | 0.15951    | 0.15951    |   0.0 |  0.07
Output  | 0.00018599 | 0.00018599 | 0.00018599 |   0.0 |  0.00
Modify  | 0.80623    | 0.80623    | 0.80623    |   0.0 |  0.36
Other   |            | 0.1042     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      310994.0 ave      310994 max      310994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310994
Ave neighs/atom = 77.748500
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 = 273.242335558352, Press = 0.548938866782932
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -22800.232   -22800.232   -22942.138   -22942.138     274.5269     274.5269    60589.402    60589.402    426.75338    426.75338 
   40000   -22793.776   -22793.776   -22936.676   -22936.676    276.44975    276.44975    60626.865    60626.865   -477.44028   -477.44028 
Loop time of 226.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 62.966 hours/ns, 4.412 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    | 225.58     | 225.58     | 225.58     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16261    | 0.16261    | 0.16261    |   0.0 |  0.07
Output  | 0.00017993 | 0.00017993 | 0.00017993 |   0.0 |  0.00
Modify  | 0.82725    | 0.82725    | 0.82725    |   0.0 |  0.36
Other   |            | 0.1062     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311068.0 ave      311068 max      311068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311068
Ave neighs/atom = 77.767000
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 = 273.255487927608, Press = 0.427357775008115
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 = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -22793.776   -22793.776   -22936.676   -22936.676    276.44975    276.44975    60626.865    60626.865   -477.44028   -477.44028 
   41000   -22798.472   -22798.472   -22939.126   -22939.126    272.10567    272.10567     60642.44     60642.44   -1611.1785   -1611.1785 
Loop time of 226.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.382 ns/day, 62.883 hours/ns, 4.417 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    | 225.28     | 225.28     | 225.28     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16263    | 0.16263    | 0.16263    |   0.0 |  0.07
Output  | 0.00048869 | 0.00048869 | 0.00048869 |   0.0 |  0.00
Modify  | 0.82902    | 0.82902    | 0.82902    |   0.0 |  0.37
Other   |            | 0.1066     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311002.0 ave      311002 max      311002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311002
Ave neighs/atom = 77.750500
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
60608.4452920334

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0