# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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 (35.200000 35.200000 35.200000)
  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 (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.010 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_937008984446_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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.209    43614.209    4217.3699    4217.3699 
    1000   -17442.497   -17442.497   -17623.355   -17623.355    349.88251    349.88251      44211.9      44211.9   -983.54614   -983.54614 
Loop time of 363.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.238 ns/day, 100.847 hours/ns, 2.754 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    | 362.03     | 362.03     | 362.03     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15781    | 0.15781    | 0.15781    |   0.0 |  0.04
Output  | 0.00027375 | 0.00027375 | 0.00027375 |   0.0 |  0.00
Modify  | 0.75447    | 0.75447    | 0.75447    |   0.0 |  0.21
Other   |            | 0.1038     |            |       |  0.03

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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17442.497   -17442.497   -17623.355   -17623.355    349.88251    349.88251      44211.9      44211.9   -983.54614   -983.54614 
    2000   -17454.853   -17454.853    -17624.94    -17624.94    329.04539    329.04539     44210.82     44210.82   -1159.3965   -1159.3965 
Loop time of 388.261 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.850 hours/ns, 2.576 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    | 387.22     | 387.22     | 387.22     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15893    | 0.15893    | 0.15893    |   0.0 |  0.04
Output  | 0.0002189  | 0.0002189  | 0.0002189  |   0.0 |  0.00
Modify  | 0.77347    | 0.77347    | 0.77347    |   0.0 |  0.20
Other   |            | 0.1042     |            |       |  0.03

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:      315116.0 ave      315116 max      315116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315116
Ave neighs/atom = 78.779000
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.853   -17454.853    -17624.94    -17624.94    329.04539    329.04539     44210.82     44210.82   -1159.3965   -1159.3965 
    3000    -17452.75    -17452.75   -17626.064   -17626.064    335.28795    335.28795    44178.664    44178.664    79.059418    79.059418 
Loop time of 400.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.212 hours/ns, 2.498 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    | 399.3      | 399.3      | 399.3      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1631     | 0.1631     | 0.1631     |   0.0 |  0.04
Output  | 0.00021647 | 0.00021647 | 0.00021647 |   0.0 |  0.00
Modify  | 0.79814    | 0.79814    | 0.79814    |   0.0 |  0.20
Other   |            | 0.1057     |            |       |  0.03

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:      314838.0 ave      314838 max      314838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314838
Ave neighs/atom = 78.709500
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -17452.75    -17452.75   -17626.064   -17626.064    335.28795    335.28795    44178.664    44178.664    79.059418    79.059418 
    4000   -17450.317   -17450.317   -17625.812   -17625.812     339.5061     339.5061    44165.606    44165.606    680.77012    680.77012 
Loop time of 400.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.268 hours/ns, 2.496 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    | 399.49     | 399.49     | 399.49     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16297    | 0.16297    | 0.16297    |   0.0 |  0.04
Output  | 0.0003263  | 0.0003263  | 0.0003263  |   0.0 |  0.00
Modify  | 0.80619    | 0.80619    | 0.80619    |   0.0 |  0.20
Other   |            | 0.1061     |            |       |  0.03

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:      314988.0 ave      314988 max      314988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314988
Ave neighs/atom = 78.747000
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17450.317   -17450.317   -17625.812   -17625.812     339.5061     339.5061    44165.606    44165.606    680.77012    680.77012 
    5000   -17454.472   -17454.472   -17625.756   -17625.756     331.3591     331.3591    44207.832    44207.832   -1161.9893   -1161.9893 
Loop time of 397.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.503 hours/ns, 2.514 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    | 396.73     | 396.73     | 396.73     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16345    | 0.16345    | 0.16345    |   0.0 |  0.04
Output  | 0.0002253  | 0.0002253  | 0.0002253  |   0.0 |  0.00
Modify  | 0.80663    | 0.80663    | 0.80663    |   0.0 |  0.20
Other   |            | 0.1075     |            |       |  0.03

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:      314882.0 ave      314882 max      314882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314882
Ave neighs/atom = 78.720500
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 = 334.274628507784, Press = -464.243043826323
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17454.472   -17454.472   -17625.756   -17625.756     331.3591     331.3591    44207.832    44207.832   -1161.9893   -1161.9893 
    6000   -17448.875   -17448.875   -17621.029   -17621.029    333.04259    333.04259     44230.04     44230.04   -1611.1631   -1611.1631 
Loop time of 400.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.238 hours/ns, 2.497 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    | 399.35     | 399.35     | 399.35     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16266    | 0.16266    | 0.16266    |   0.0 |  0.04
Output  | 0.00024919 | 0.00024919 | 0.00024919 |   0.0 |  0.00
Modify  | 0.83605    | 0.83605    | 0.83605    |   0.0 |  0.21
Other   |            | 0.1079     |            |       |  0.03

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:      314992.0 ave      314992 max      314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748000
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 = 332.653857874214, Press = 15.5956684044133
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17448.875   -17448.875   -17621.029   -17621.029    333.04259    333.04259     44230.04     44230.04   -1611.1631   -1611.1631 
    7000     -17455.4     -17455.4   -17626.908   -17626.908    331.79456    331.79456    44148.233    44148.233    1279.3805    1279.3805 
Loop time of 374.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.231 ns/day, 104.022 hours/ns, 2.670 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    | 373.46     | 373.46     | 373.46     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15552    | 0.15552    | 0.15552    |   0.0 |  0.04
Output  | 0.00022168 | 0.00022168 | 0.00022168 |   0.0 |  0.00
Modify  | 0.76377    | 0.76377    | 0.76377    |   0.0 |  0.20
Other   |            | 0.1023     |            |       |  0.03

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:      314886.0 ave      314886 max      314886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314886
Ave neighs/atom = 78.721500
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 = 332.994112234073, Press = 26.705385080582
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000     -17455.4     -17455.4   -17626.908   -17626.908    331.79456    331.79456    44148.233    44148.233    1279.3805    1279.3805 
    8000   -17451.131   -17451.131   -17622.705   -17622.705    331.92118    331.92118    44136.743    44136.743    2182.5373    2182.5373 
Loop time of 397.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.451 hours/ns, 2.515 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    | 396.52     | 396.52     | 396.52     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.04
Output  | 0.0002869  | 0.0002869  | 0.0002869  |   0.0 |  0.00
Modify  | 0.83235    | 0.83235    | 0.83235    |   0.0 |  0.21
Other   |            | 0.1069     |            |       |  0.03

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:      314984.0 ave      314984 max      314984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314984
Ave neighs/atom = 78.746000
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 = 332.95461140763, Press = -9.09518510633292
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.131   -17451.131   -17622.705   -17622.705    331.92118    331.92118    44136.743    44136.743    2182.5373    2182.5373 
    9000   -17452.176   -17452.176   -17624.723   -17624.723    333.80397    333.80397     44202.57     44202.57   -802.59957   -802.59957 
Loop time of 399.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.019 hours/ns, 2.502 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    | 398.58     | 398.58     | 398.58     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16371    | 0.16371    | 0.16371    |   0.0 |  0.04
Output  | 0.00022842 | 0.00022842 | 0.00022842 |   0.0 |  0.00
Modify  | 0.82225    | 0.82225    | 0.82225    |   0.0 |  0.21
Other   |            | 0.1052     |            |       |  0.03

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:      315244.0 ave      315244 max      315244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315244
Ave neighs/atom = 78.811000
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 = 332.782196050723, Press = -12.2812597530686
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17452.176   -17452.176   -17624.723   -17624.723    333.80397    333.80397     44202.57     44202.57   -802.59957   -802.59957 
   10000   -17454.959   -17454.959   -17624.035   -17624.035    327.08992    327.08992    44209.855    44209.855   -1103.0952   -1103.0952 
Loop time of 393.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.311 hours/ns, 2.541 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    | 392.45     | 392.45     | 392.45     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16053    | 0.16053    | 0.16053    |   0.0 |  0.04
Output  | 0.00029124 | 0.00029124 | 0.00029124 |   0.0 |  0.00
Modify  | 0.80255    | 0.80255    | 0.80255    |   0.0 |  0.20
Other   |            | 0.1043     |            |       |  0.03

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:      314994.0 ave      314994 max      314994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314994
Ave neighs/atom = 78.748500
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 = 333.163189021033, Press = -0.762226996008905
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.959   -17454.959   -17624.035   -17624.035    327.08992    327.08992    44209.855    44209.855   -1103.0952   -1103.0952 
   11000   -17451.652   -17451.652   -17623.679   -17623.679    332.79628    332.79628    44184.747    44184.747   -16.440118   -16.440118 
Loop time of 393.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.336 hours/ns, 2.541 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    | 392.52     | 392.52     | 392.52     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16151    | 0.16151    | 0.16151    |   0.0 |  0.04
Output  | 0.00017976 | 0.00017976 | 0.00017976 |   0.0 |  0.00
Modify  | 0.81673    | 0.81673    | 0.81673    |   0.0 |  0.21
Other   |            | 0.1055     |            |       |  0.03

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:      314924.0 ave      314924 max      314924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314924
Ave neighs/atom = 78.731000
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 = 333.166011379421, Press = 5.32528330866833
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17451.652   -17451.652   -17623.679   -17623.679    332.79628    332.79628    44184.747    44184.747   -16.440118   -16.440118 
   12000   -17457.988   -17457.988   -17626.398   -17626.398    325.80052    325.80052    44130.548    44130.548    1830.6418    1830.6418 
Loop time of 384.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.757 hours/ns, 2.602 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    | 383.28     | 383.28     | 383.28     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15854    | 0.15854    | 0.15854    |   0.0 |  0.04
Output  | 0.00022471 | 0.00022471 | 0.00022471 |   0.0 |  0.00
Modify  | 0.78665    | 0.78665    | 0.78665    |   0.0 |  0.20
Other   |            | 0.1031     |            |       |  0.03

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:      314942.0 ave      314942 max      314942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314942
Ave neighs/atom = 78.735500
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 = 332.806810847779, Press = 0.821050947758404
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17457.988   -17457.988   -17626.398   -17626.398    325.80052    325.80052    44130.548    44130.548    1830.6418    1830.6418 
   13000   -17451.178   -17451.178   -17622.959   -17622.959    332.32255    332.32255    44180.052    44180.052    332.47228    332.47228 
Loop time of 385.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 106.984 hours/ns, 2.596 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    | 384.1      | 384.1      | 384.1      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15784    | 0.15784    | 0.15784    |   0.0 |  0.04
Output  | 0.00018049 | 0.00018049 | 0.00018049 |   0.0 |  0.00
Modify  | 0.7821     | 0.7821     | 0.7821     |   0.0 |  0.20
Other   |            | 0.1036     |            |       |  0.03

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:      315002.0 ave      315002 max      315002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315002
Ave neighs/atom = 78.750500
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.673971570107, Press = -7.87158214491706
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17451.178   -17451.178   -17622.959   -17622.959    332.32255    332.32255    44180.052    44180.052    332.47228    332.47228 
   14000   -17452.778   -17452.778   -17622.731   -17622.731    328.78634    328.78634    44244.326    44244.326   -2423.4509   -2423.4509 
Loop time of 342.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.252 ns/day, 95.113 hours/ns, 2.921 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    | 341.5      | 341.5      | 341.5      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1465     | 0.1465     | 0.1465     |   0.0 |  0.04
Output  | 0.0001808  | 0.0001808  | 0.0001808  |   0.0 |  0.00
Modify  | 0.66671    | 0.66671    | 0.66671    |   0.0 |  0.19
Other   |            | 0.09443    |            |       |  0.03

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:      314860.0 ave      314860 max      314860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314860
Ave neighs/atom = 78.715000
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 = 332.616236252105, Press = -2.57578560596373
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17452.778   -17452.778   -17622.731   -17622.731    328.78634    328.78634    44244.326    44244.326   -2423.4509   -2423.4509 
   15000   -17454.422   -17454.422   -17627.873   -17627.873    335.55306    335.55306    44183.783    44183.783   -295.00288   -295.00288 
Loop time of 385.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.160 hours/ns, 2.592 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    | 384.72     | 384.72     | 384.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15839    | 0.15839    | 0.15839    |   0.0 |  0.04
Output  | 0.00024539 | 0.00024539 | 0.00024539 |   0.0 |  0.00
Modify  | 0.79275    | 0.79275    | 0.79275    |   0.0 |  0.21
Other   |            | 0.1033     |            |       |  0.03

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:      314898.0 ave      314898 max      314898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314898
Ave neighs/atom = 78.724500
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 = 332.730609373269, Press = 6.9383523810164
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17454.422   -17454.422   -17627.873   -17627.873    335.55306    335.55306    44183.783    44183.783   -295.00288   -295.00288 
   16000   -17451.576   -17451.576    -17624.96    -17624.96     335.4236     335.4236    44134.317    44134.317    2077.1481    2077.1481 
Loop time of 399.634 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.010 hours/ns, 2.502 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 398.54     | 398.54     | 398.54     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16239    | 0.16239    | 0.16239    |   0.0 |  0.04
Output  | 0.00018136 | 0.00018136 | 0.00018136 |   0.0 |  0.00
Modify  | 0.82124    | 0.82124    | 0.82124    |   0.0 |  0.21
Other   |            | 0.1062     |            |       |  0.03

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:      314912.0 ave      314912 max      314912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314912
Ave neighs/atom = 78.728000
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 = 332.761830060009, Press = -0.446093125447289
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17451.576   -17451.576    -17624.96    -17624.96     335.4236     335.4236    44134.317    44134.317    2077.1481    2077.1481 
   17000   -17455.684   -17455.684   -17626.777   -17626.777    330.99062    330.99062    44175.663    44175.663    43.242386    43.242386 
Loop time of 388.231 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.842 hours/ns, 2.576 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    | 387.17     | 387.17     | 387.17     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1597     | 0.1597     | 0.1597     |   0.0 |  0.04
Output  | 0.00022888 | 0.00022888 | 0.00022888 |   0.0 |  0.00
Modify  | 0.79346    | 0.79346    | 0.79346    |   0.0 |  0.20
Other   |            | 0.1053     |            |       |  0.03

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:      315056.0 ave      315056 max      315056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315056
Ave neighs/atom = 78.764000
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 = 332.783590398286, Press = -4.18899457231176
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17455.684   -17455.684   -17626.777   -17626.777    330.99062    330.99062    44175.663    44175.663    43.242386    43.242386 
   18000   -17451.146   -17451.146   -17625.037   -17625.037    336.40442    336.40442    44216.213    44216.213   -1459.8666   -1459.8666 
Loop time of 398.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.602 hours/ns, 2.512 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    | 397.08     | 397.08     | 397.08     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16261    | 0.16261    | 0.16261    |   0.0 |  0.04
Output  | 0.00017958 | 0.00017958 | 0.00017958 |   0.0 |  0.00
Modify  | 0.81791    | 0.81791    | 0.81791    |   0.0 |  0.21
Other   |            | 0.1058     |            |       |  0.03

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:      314914.0 ave      314914 max      314914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314914
Ave neighs/atom = 78.728500
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 = 332.762929740662, Press = -1.10660536082544
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17451.146   -17451.146   -17625.037   -17625.037    336.40442    336.40442    44216.213    44216.213   -1459.8666   -1459.8666 
   19000   -17451.807   -17451.807   -17625.906   -17625.906    336.80699    336.80699    44180.637    44180.637    3.3519738    3.3519738 
Loop time of 383.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.431 hours/ns, 2.610 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    | 382.11     | 382.11     | 382.11     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16106    | 0.16106    | 0.16106    |   0.0 |  0.04
Output  | 0.00017553 | 0.00017553 | 0.00017553 |   0.0 |  0.00
Modify  | 0.77796    | 0.77796    | 0.77796    |   0.0 |  0.20
Other   |            | 0.1024     |            |       |  0.03

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:      314992.0 ave      314992 max      314992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314992
Ave neighs/atom = 78.748000
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 = 332.953052331777, Press = 2.31760427875674
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17451.807   -17451.807   -17625.906   -17625.906    336.80699    336.80699    44180.637    44180.637    3.3519738    3.3519738 
   20000   -17448.566   -17448.566   -17623.966   -17623.966    339.32299    339.32299    44101.078    44101.078    3529.4725    3529.4725 
Loop time of 386.864 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.462 hours/ns, 2.585 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    | 385.81     | 385.81     | 385.81     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15866    | 0.15866    | 0.15866    |   0.0 |  0.04
Output  | 0.00018028 | 0.00018028 | 0.00018028 |   0.0 |  0.00
Modify  | 0.78804    | 0.78804    | 0.78804    |   0.0 |  0.20
Other   |            | 0.1041     |            |       |  0.03

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:      314864.0 ave      314864 max      314864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314864
Ave neighs/atom = 78.716000
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 = 332.978658022505, Press = -0.309210193539793
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17448.566   -17448.566   -17623.966   -17623.966    339.32299    339.32299    44101.078    44101.078    3529.4725    3529.4725 
   21000   -17453.825   -17453.825   -17625.836   -17625.836    332.76651    332.76651    44186.292    44186.292   -200.15374   -200.15374 
Loop time of 402.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.829 hours/ns, 2.484 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    | 401.47     | 401.47     | 401.47     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16517    | 0.16517    | 0.16517    |   0.0 |  0.04
Output  | 0.00018087 | 0.00018087 | 0.00018087 |   0.0 |  0.00
Modify  | 0.83649    | 0.83649    | 0.83649    |   0.0 |  0.21
Other   |            | 0.1073     |            |       |  0.03

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:      315150.0 ave      315150 max      315150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315150
Ave neighs/atom = 78.787500
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 = 333.154488981517, Press = -6.74643961208906
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17453.825   -17453.825   -17625.836   -17625.836    332.76651    332.76651    44186.292    44186.292   -200.15374   -200.15374 
   22000   -17450.344   -17450.344   -17621.566   -17621.566    331.23978    331.23978    44242.681    44242.681    -2111.779    -2111.779 
Loop time of 400.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.362 hours/ns, 2.494 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    | 399.8      | 399.8      | 399.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16318    | 0.16318    | 0.16318    |   0.0 |  0.04
Output  | 0.00025603 | 0.00025603 | 0.00025603 |   0.0 |  0.00
Modify  | 0.82912    | 0.82912    | 0.82912    |   0.0 |  0.21
Other   |            | 0.1078     |            |       |  0.03

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:      315032.0 ave      315032 max      315032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315032
Ave neighs/atom = 78.758000
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 = 333.188398085145, Press = -0.446797282304639
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17450.344   -17450.344   -17621.566   -17621.566    331.23978    331.23978    44242.681    44242.681    -2111.779    -2111.779 
   23000   -17453.538   -17453.538   -17624.605   -17624.605    330.94034    330.94034    44179.848    44179.848    33.740959    33.740959 
Loop time of 379.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.367 hours/ns, 2.636 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    | 378.29     | 378.29     | 378.29     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15595    | 0.15595    | 0.15595    |   0.0 |  0.04
Output  | 0.00022331 | 0.00022331 | 0.00022331 |   0.0 |  0.00
Modify  | 0.7709     | 0.7709     | 0.7709     |   0.0 |  0.20
Other   |            | 0.1031     |            |       |  0.03

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:      314864.0 ave      314864 max      314864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314864
Ave neighs/atom = 78.716000
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 = 333.131943502428, Press = 3.48662474869941
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17453.538   -17453.538   -17624.605   -17624.605    330.94034    330.94034    44179.848    44179.848    33.740959    33.740959 
   24000   -17452.746   -17452.746   -17624.083   -17624.083    331.46387    331.46387     44148.72     44148.72    1468.0703    1468.0703 
Loop time of 395.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 109.992 hours/ns, 2.525 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    | 394.89     | 394.89     | 394.89     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.04
Output  | 0.00017859 | 0.00017859 | 0.00017859 |   0.0 |  0.00
Modify  | 0.8102     | 0.8102     | 0.8102     |   0.0 |  0.20
Other   |            | 0.1069     |            |       |  0.03

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:      314970.0 ave      314970 max      314970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314970
Ave neighs/atom = 78.742500
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"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44183.8807843903

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0