# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  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 (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.001 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_LeeShimBaskes_2003_Ni__MO_000553624872_000
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 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_000553624872_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43665.961    43665.961    3706.6683    3706.6683 
    1000   -17487.003   -17487.003    -17647.09    -17647.09    309.69993    309.69993    44102.496    44102.496    1408.9325    1408.9325 
Loop time of 128.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.676 hours/ns, 7.786 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    | 128        | 128        | 128        |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054737   | 0.054737   | 0.054737   |   0.0 |  0.04
Output  | 0.00028704 | 0.00028704 | 0.00028704 |   0.0 |  0.00
Modify  | 0.32106    | 0.32106    | 0.32106    |   0.0 |  0.25
Other   |            | 0.05241    |            |       |  0.04

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   -17487.003   -17487.003    -17647.09    -17647.09    309.69993    309.69993    44102.496    44102.496    1408.9325    1408.9325 
    2000   -17496.275   -17496.275     -17644.8     -17644.8    287.33327    287.33327    44121.455    44121.455    637.13379    637.13379 
Loop time of 130.058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.127 hours/ns, 7.689 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    | 129.65     | 129.65     | 129.65     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050859   | 0.050859   | 0.050859   |   0.0 |  0.04
Output  | 0.00014989 | 0.00014989 | 0.00014989 |   0.0 |  0.00
Modify  | 0.30383    | 0.30383    | 0.30383    |   0.0 |  0.23
Other   |            | 0.04789    |            |       |  0.04

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:      314014.0 ave      314014 max      314014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314014
Ave neighs/atom = 78.503500
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   -17496.275   -17496.275     -17644.8     -17644.8    287.33327    287.33327    44121.455    44121.455    637.13379    637.13379 
    3000   -17495.815   -17495.815   -17645.438   -17645.438    289.45592    289.45592    44134.826    44134.826   -19.666398   -19.666398 
Loop time of 126.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.052 hours/ns, 7.925 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    | 125.8      | 125.8      | 125.8      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048915   | 0.048915   | 0.048915   |   0.0 |  0.04
Output  | 0.00014255 | 0.00014255 | 0.00014255 |   0.0 |  0.00
Modify  | 0.29303    | 0.29303    | 0.29303    |   0.0 |  0.23
Other   |            | 0.04713    |            |       |  0.04

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:      314070.0 ave      314070 max      314070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314070
Ave neighs/atom = 78.517500
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   -17495.815   -17495.815   -17645.438   -17645.438    289.45592    289.45592    44134.826    44134.826   -19.666398   -19.666398 
    4000   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817   -31.561138   -31.561138 
Loop time of 125.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.952 hours/ns, 7.947 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    | 125.44     | 125.44     | 125.44     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048483   | 0.048483   | 0.048483   |   0.0 |  0.04
Output  | 0.00014232 | 0.00014232 | 0.00014232 |   0.0 |  0.00
Modify  | 0.29205    | 0.29205    | 0.29205    |   0.0 |  0.23
Other   |            | 0.04515    |            |       |  0.04

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:      314082.0 ave      314082 max      314082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314082
Ave neighs/atom = 78.520500
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   -17492.876   -17492.876   -17644.629   -17644.629    293.57513    293.57513    44139.817    44139.817   -31.561138   -31.561138 
    5000   -17497.431   -17497.431   -17647.665   -17647.665    290.63894    290.63894     44145.24     44145.24   -589.10166   -589.10166 
Loop time of 125.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.846 hours/ns, 7.972 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    | 125.06     | 125.06     | 125.06     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047744   | 0.047744   | 0.047744   |   0.0 |  0.04
Output  | 0.00010037 | 0.00010037 | 0.00010037 |   0.0 |  0.00
Modify  | 0.2932     | 0.2932     | 0.2932     |   0.0 |  0.23
Other   |            | 0.04613    |            |       |  0.04

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:      313912.0 ave      313912 max      313912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313912
Ave neighs/atom = 78.478000
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 = 290.550102373567, Press = 199.798194913919
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   -17497.431   -17497.431   -17647.665   -17647.665    290.63894    290.63894     44145.24     44145.24   -589.10166   -589.10166 
    6000   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8638   -1204.8638 
Loop time of 127.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.354 hours/ns, 7.857 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    | 126.87     | 126.87     | 126.87     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047891   | 0.047891   | 0.047891   |   0.0 |  0.04
Output  | 0.0002116  | 0.0002116  | 0.0002116  |   0.0 |  0.00
Modify  | 0.30572    | 0.30572    | 0.30572    |   0.0 |  0.24
Other   |            | 0.04694    |            |       |  0.04

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:      313986.0 ave      313986 max      313986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313986
Ave neighs/atom = 78.496500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.757266607885, Press = -12.0294251755454
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   -17491.853   -17491.853   -17643.216   -17643.216    292.82197    292.82197    44171.251    44171.251   -1204.8638   -1204.8638 
    7000   -17497.292   -17497.292   -17647.577   -17647.577      290.738      290.738    44148.837    44148.837    -719.7526    -719.7526 
Loop time of 128.377 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.660 hours/ns, 7.790 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    | 127.97     | 127.97     | 127.97     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048668   | 0.048668   | 0.048668   |   0.0 |  0.04
Output  | 0.0001012  | 0.0001012  | 0.0001012  |   0.0 |  0.00
Modify  | 0.30945    | 0.30945    | 0.30945    |   0.0 |  0.24
Other   |            | 0.04799    |            |       |  0.04

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:      314014.0 ave      314014 max      314014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314014
Ave neighs/atom = 78.503500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.993007910223, Press = -28.5479232547115
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   -17497.292   -17497.292   -17647.577   -17647.577      290.738      290.738    44148.837    44148.837    -719.7526    -719.7526 
    8000   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928    843.72515    843.72515 
Loop time of 125.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.859 hours/ns, 7.969 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    | 125.1      | 125.1      | 125.1      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047256   | 0.047256   | 0.047256   |   0.0 |  0.04
Output  | 0.00010173 | 0.00010173 | 0.00010173 |   0.0 |  0.00
Modify  | 0.29783    | 0.29783    | 0.29783    |   0.0 |  0.24
Other   |            | 0.04483    |            |       |  0.04

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:      313958.0 ave      313958 max      313958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313958
Ave neighs/atom = 78.489500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.930531418043, Press = -13.1036953974477
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   -17494.092   -17494.092   -17648.707   -17648.707    299.11412    299.11412    44109.928    44109.928    843.72515    843.72515 
    9000   -17496.707   -17496.707   -17648.479   -17648.479    293.61303    293.61303    44104.952    44104.952    1021.4723    1021.4723 
Loop time of 125.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.818 hours/ns, 7.978 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    | 124.95     | 124.95     | 124.95     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047456   | 0.047456   | 0.047456   |   0.0 |  0.04
Output  | 0.00010114 | 0.00010114 | 0.00010114 |   0.0 |  0.00
Modify  | 0.29822    | 0.29822    | 0.29822    |   0.0 |  0.24
Other   |            | 0.04607    |            |       |  0.04

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:      313858.0 ave      313858 max      313858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313858
Ave neighs/atom = 78.464500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.783500275433, Press = 1.4869712158465
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   -17496.707   -17496.707   -17648.479   -17648.479    293.61303    293.61303    44104.952    44104.952    1021.4723    1021.4723 
   10000   -17491.841   -17491.841   -17644.985   -17644.985    296.26711    296.26711    44126.077    44126.077    516.23579    516.23579 
Loop time of 125.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.976 hours/ns, 7.942 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    | 125.52     | 125.52     | 125.52     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047839   | 0.047839   | 0.047839   |   0.0 |  0.04
Output  | 0.00021311 | 0.00021311 | 0.00021311 |   0.0 |  0.00
Modify  | 0.2998     | 0.2998     | 0.2998     |   0.0 |  0.24
Other   |            | 0.04702    |            |       |  0.04

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:      314030.0 ave      314030 max      314030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314030
Ave neighs/atom = 78.507500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.804583584896, Press = 6.51661508603566
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   -17491.841   -17491.841   -17644.985   -17644.985    296.26711    296.26711    44126.077    44126.077    516.23579    516.23579 
   11000   -17501.506   -17501.506    -17646.67    -17646.67    280.83015    280.83015    44125.852    44125.852    110.46098    110.46098 
Loop time of 125.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.880 hours/ns, 7.964 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    | 125.18     | 125.18     | 125.18     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047481   | 0.047481   | 0.047481   |   0.0 |  0.04
Output  | 0.00010169 | 0.00010169 | 0.00010169 |   0.0 |  0.00
Modify  | 0.29839    | 0.29839    | 0.29839    |   0.0 |  0.24
Other   |            | 0.0468     |            |       |  0.04

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:      313874.0 ave      313874 max      313874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313874
Ave neighs/atom = 78.468500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.733066223126, Press = 6.19057449507467
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   -17501.506   -17501.506    -17646.67    -17646.67    280.83015    280.83015    44125.852    44125.852    110.46098    110.46098 
   12000   -17492.415   -17492.415   -17647.913   -17647.913    300.82253    300.82253    44205.434    44205.434   -2993.2864   -2993.2864 
Loop time of 125.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.975 hours/ns, 7.942 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    | 125.52     | 125.52     | 125.52     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047725   | 0.047725   | 0.047725   |   0.0 |  0.04
Output  | 0.00010503 | 0.00010503 | 0.00010503 |   0.0 |  0.00
Modify  | 0.30077    | 0.30077    | 0.30077    |   0.0 |  0.24
Other   |            | 0.04556    |            |       |  0.04

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:      314002.0 ave      314002 max      314002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314002
Ave neighs/atom = 78.500500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.636639433836, Press = 6.39572646881289
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   -17492.415   -17492.415   -17647.913   -17647.913    300.82253    300.82253    44205.434    44205.434   -2993.2864   -2993.2864 
   13000   -17498.467   -17498.467    -17648.77    -17648.77    290.77014    290.77014    44190.725    44190.725   -2587.4613   -2587.4613 
Loop time of 126.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.087 hours/ns, 7.917 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    | 125.91     | 125.91     | 125.91     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048339   | 0.048339   | 0.048339   |   0.0 |  0.04
Output  | 0.00010152 | 0.00010152 | 0.00010152 |   0.0 |  0.00
Modify  | 0.30672    | 0.30672    | 0.30672    |   0.0 |  0.24
Other   |            | 0.04912    |            |       |  0.04

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:      313798.0 ave      313798 max      313798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313798
Ave neighs/atom = 78.449500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.693188637886, Press = -0.48320827999618
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   -17498.467   -17498.467    -17648.77    -17648.77    290.77014    290.77014    44190.725    44190.725   -2587.4613   -2587.4613 
   14000   -17494.864   -17494.864   -17645.887   -17645.887    292.16368    292.16368    44161.436    44161.436   -1062.0653   -1062.0653 
Loop time of 125.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.951 hours/ns, 7.948 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    | 125.43     | 125.43     | 125.43     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047593   | 0.047593   | 0.047593   |   0.0 |  0.04
Output  | 0.00010126 | 0.00010126 | 0.00010126 |   0.0 |  0.00
Modify  | 0.30133    | 0.30133    | 0.30133    |   0.0 |  0.24
Other   |            | 0.04585    |            |       |  0.04

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:      313768.0 ave      313768 max      313768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313768
Ave neighs/atom = 78.442000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.822425248483, Press = -2.23270217641983
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   -17494.864   -17494.864   -17645.887   -17645.887    292.16368    292.16368    44161.436    44161.436   -1062.0653   -1062.0653 
   15000    -17491.08    -17491.08   -17644.359   -17644.359    296.52741    296.52741    44141.066    44141.066   -26.940888   -26.940888 
Loop time of 125.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.933 hours/ns, 7.952 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    | 125.36     | 125.36     | 125.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048002   | 0.048002   | 0.048002   |   0.0 |  0.04
Output  | 9.9667e-05 | 9.9667e-05 | 9.9667e-05 |   0.0 |  0.00
Modify  | 0.30126    | 0.30126    | 0.30126    |   0.0 |  0.24
Other   |            | 0.04714    |            |       |  0.04

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:      313810.0 ave      313810 max      313810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313810
Ave neighs/atom = 78.452500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.950935291778, Press = -0.814361701366505
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    -17491.08    -17491.08   -17644.359   -17644.359    296.52741    296.52741    44141.066    44141.066   -26.940888   -26.940888 
   16000   -17498.062   -17498.062   -17650.199   -17650.199    294.31928    294.31928    44116.895    44116.895    391.03847    391.03847 
Loop time of 127.249 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.347 hours/ns, 7.859 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.85     | 126.85     | 126.85     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048223   | 0.048223   | 0.048223   |   0.0 |  0.04
Output  | 0.00010077 | 0.00010077 | 0.00010077 |   0.0 |  0.00
Modify  | 0.30376    | 0.30376    | 0.30376    |   0.0 |  0.24
Other   |            | 0.04746    |            |       |  0.04

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:      313978.0 ave      313978 max      313978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313978
Ave neighs/atom = 78.494500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.09804234433, Press = -0.363137976007672
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   -17498.062   -17498.062   -17650.199   -17650.199    294.31928    294.31928    44116.895    44116.895    391.03847    391.03847 
   17000   -17492.764   -17492.764   -17644.552   -17644.552    293.64406    293.64406    44084.085    44084.085    2238.0652    2238.0652 
Loop time of 125.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.896 hours/ns, 7.960 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    | 125.23     | 125.23     | 125.23     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047838   | 0.047838   | 0.047838   |   0.0 |  0.04
Output  | 0.00020502 | 0.00020502 | 0.00020502 |   0.0 |  0.00
Modify  | 0.29875    | 0.29875    | 0.29875    |   0.0 |  0.24
Other   |            | 0.04642    |            |       |  0.04

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:      313852.0 ave      313852 max      313852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313852
Ave neighs/atom = 78.463000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.162100405888, Press = 0.727365627826394
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   -17492.764   -17492.764   -17644.552   -17644.552    293.64406    293.64406    44084.085    44084.085    2238.0652    2238.0652 
   18000    -17495.56    -17495.56   -17648.793   -17648.793    296.43991    296.43991    44071.673    44071.673     2336.808     2336.808 
Loop time of 125.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.883 hours/ns, 7.963 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    | 125.18     | 125.18     | 125.18     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047606   | 0.047606   | 0.047606   |   0.0 |  0.04
Output  | 9.5032e-05 | 9.5032e-05 | 9.5032e-05 |   0.0 |  0.00
Modify  | 0.30092    | 0.30092    | 0.30092    |   0.0 |  0.24
Other   |            | 0.04619    |            |       |  0.04

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:      314090.0 ave      314090 max      314090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314090
Ave neighs/atom = 78.522500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.173884475495, Press = 4.09500052808861
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    -17495.56    -17495.56   -17648.793   -17648.793    296.43991    296.43991    44071.673    44071.673     2336.808     2336.808 
   19000   -17491.456   -17491.456   -17646.805   -17646.805    300.53401    300.53401    44131.003    44131.003    103.85626    103.85626 
Loop time of 124.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.715 hours/ns, 8.002 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    | 124.58     | 124.58     | 124.58     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047289   | 0.047289   | 0.047289   |   0.0 |  0.04
Output  | 0.00021187 | 0.00021187 | 0.00021187 |   0.0 |  0.00
Modify  | 0.29914    | 0.29914    | 0.29914    |   0.0 |  0.24
Other   |            | 0.04572    |            |       |  0.04

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:      314042.0 ave      314042 max      314042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314042
Ave neighs/atom = 78.510500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.210439163023, Press = 4.41516559204563
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   -17491.456   -17491.456   -17646.805   -17646.805    300.53401    300.53401    44131.003    44131.003    103.85626    103.85626 
   20000       -17496       -17496   -17644.439   -17644.439    287.16518    287.16518    44142.136    44142.136   -203.71068   -203.71068 
Loop time of 126.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.035 hours/ns, 7.929 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    | 125.73     | 125.73     | 125.73     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04787    | 0.04787    | 0.04787    |   0.0 |  0.04
Output  | 8.5367e-05 | 8.5367e-05 | 8.5367e-05 |   0.0 |  0.00
Modify  | 0.30063    | 0.30063    | 0.30063    |   0.0 |  0.24
Other   |            | 0.0465     |            |       |  0.04

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:      314004.0 ave      314004 max      314004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314004
Ave neighs/atom = 78.501000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.27231979811, Press = 2.49566928455303
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       -17496       -17496   -17644.439   -17644.439    287.16518    287.16518    44142.136    44142.136   -203.71068   -203.71068 
   21000   -17494.809   -17494.809   -17647.384   -17647.384    295.16791    295.16791    44151.026    44151.026   -820.22345   -820.22345 
Loop time of 127.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.542 hours/ns, 7.815 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    | 127.55     | 127.55     | 127.55     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048442   | 0.048442   | 0.048442   |   0.0 |  0.04
Output  | 0.00021362 | 0.00021362 | 0.00021362 |   0.0 |  0.00
Modify  | 0.30841    | 0.30841    | 0.30841    |   0.0 |  0.24
Other   |            | 0.04891    |            |       |  0.04

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:      314012.0 ave      314012 max      314012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314012
Ave neighs/atom = 78.503000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.285534029634, Press = 0.839698412200743
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   -17494.809   -17494.809   -17647.384   -17647.384    295.16791    295.16791    44151.026    44151.026   -820.22345   -820.22345 
   22000   -17500.026   -17500.026   -17649.283   -17649.283    288.74885    288.74885    44129.142    44129.142   -193.02551   -193.02551 
Loop time of 124.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.697 hours/ns, 8.006 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    | 124.52     | 124.52     | 124.52     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047265   | 0.047265   | 0.047265   |   0.0 |  0.04
Output  | 0.00010126 | 0.00010126 | 0.00010126 |   0.0 |  0.00
Modify  | 0.29886    | 0.29886    | 0.29886    |   0.0 |  0.24
Other   |            | 0.04546    |            |       |  0.04

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:      313888.0 ave      313888 max      313888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313888
Ave neighs/atom = 78.472000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.230667346036, Press = -0.311480208679996
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   -17500.026   -17500.026   -17649.283   -17649.283    288.74885    288.74885    44129.142    44129.142   -193.02551   -193.02551 
   23000   -17495.038   -17495.038   -17646.421   -17646.421    292.86112    292.86112    44099.804    44099.804    1406.5744    1406.5744 
Loop time of 124.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.711 hours/ns, 8.003 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    | 124.57     | 124.57     | 124.57     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047522   | 0.047522   | 0.047522   |   0.0 |  0.04
Output  | 9.9707e-05 | 9.9707e-05 | 9.9707e-05 |   0.0 |  0.00
Modify  | 0.29877    | 0.29877    | 0.29877    |   0.0 |  0.24
Other   |            | 0.04572    |            |       |  0.04

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:      313926.0 ave      313926 max      313926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313926
Ave neighs/atom = 78.481500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.131487458828, Press = -1.33651036192971
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   -17495.038   -17495.038   -17646.421   -17646.421    292.86112    292.86112    44099.804    44099.804    1406.5744    1406.5744 
   24000    -17495.16    -17495.16   -17644.354   -17644.354    288.62504    288.62504    44066.253    44066.253    3013.5544    3013.5544 
Loop time of 125.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.748 hours/ns, 7.994 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    | 124.71     | 124.71     | 124.71     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047144   | 0.047144   | 0.047144   |   0.0 |  0.04
Output  | 0.00010006 | 0.00010006 | 0.00010006 |   0.0 |  0.00
Modify  | 0.29694    | 0.29694    | 0.29694    |   0.0 |  0.24
Other   |            | 0.04462    |            |       |  0.04

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:      314100.0 ave      314100 max      314100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314100
Ave neighs/atom = 78.525000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.156950293542, Press = 0.930562175081579
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 
   24000    -17495.16    -17495.16   -17644.354   -17644.354    288.62504    288.62504    44066.253    44066.253    3013.5544    3013.5544 
   25000   -17493.639   -17493.639   -17645.502   -17645.502    293.79011    293.79011    44094.842    44094.842    1761.9506    1761.9506 
Loop time of 124.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.698 hours/ns, 8.006 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    | 124.52     | 124.52     | 124.52     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047163   | 0.047163   | 0.047163   |   0.0 |  0.04
Output  | 9.8824e-05 | 9.8824e-05 | 9.8824e-05 |   0.0 |  0.00
Modify  | 0.29971    | 0.29971    | 0.29971    |   0.0 |  0.24
Other   |            | 0.04607    |            |       |  0.04

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:      314216.0 ave      314216 max      314216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314216
Ave neighs/atom = 78.554000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.132475063983, Press = 2.55155695309735
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 
   25000   -17493.639   -17493.639   -17645.502   -17645.502    293.79011    293.79011    44094.842    44094.842    1761.9506    1761.9506 
   26000    -17495.76    -17495.76   -17645.518   -17645.518    289.71692    289.71692    44126.378    44126.378    348.77773    348.77773 
Loop time of 125.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.733 hours/ns, 7.998 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    | 124.65     | 124.65     | 124.65     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047338   | 0.047338   | 0.047338   |   0.0 |  0.04
Output  | 0.00010191 | 0.00010191 | 0.00010191 |   0.0 |  0.00
Modify  | 0.29972    | 0.29972    | 0.29972    |   0.0 |  0.24
Other   |            | 0.04581    |            |       |  0.04

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:      314090.0 ave      314090 max      314090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314090
Ave neighs/atom = 78.522500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.162494464274, Press = 1.88411246024637
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 
   26000    -17495.76    -17495.76   -17645.518   -17645.518    289.71692    289.71692    44126.378    44126.378    348.77773    348.77773 
   27000   -17493.576   -17493.576    -17643.28    -17643.28    289.61344    289.61344    44145.023    44145.023   -191.68291   -191.68291 
Loop time of 124.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.682 hours/ns, 8.009 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    | 124.46     | 124.46     | 124.46     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047484   | 0.047484   | 0.047484   |   0.0 |  0.04
Output  | 9.9177e-05 | 9.9177e-05 | 9.9177e-05 |   0.0 |  0.00
Modify  | 0.29904    | 0.29904    | 0.29904    |   0.0 |  0.24
Other   |            | 0.04583    |            |       |  0.04

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:      313936.0 ave      313936 max      313936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313936
Ave neighs/atom = 78.484000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.178567064802, Press = 1.75600156919446
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 
   27000   -17493.576   -17493.576    -17643.28    -17643.28    289.61344    289.61344    44145.023    44145.023   -191.68291   -191.68291 
   28000   -17494.771   -17494.771   -17644.205   -17644.205     289.0889     289.0889    44159.704    44159.704   -899.86517   -899.86517 
Loop time of 124.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.710 hours/ns, 8.003 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    | 124.56     | 124.56     | 124.56     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047376   | 0.047376   | 0.047376   |   0.0 |  0.04
Output  | 9.9893e-05 | 9.9893e-05 | 9.9893e-05 |   0.0 |  0.00
Modify  | 0.29905    | 0.29905    | 0.29905    |   0.0 |  0.24
Other   |            | 0.04603    |            |       |  0.04

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:      313990.0 ave      313990 max      313990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313990
Ave neighs/atom = 78.497500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.159975751713, Press = 0.92646025710852
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 
   28000   -17494.771   -17494.771   -17644.205   -17644.205     289.0889     289.0889    44159.704    44159.704   -899.86517   -899.86517 
   29000   -17498.694   -17498.694   -17649.072   -17649.072    290.91706    290.91706    44155.947    44155.947   -1219.5674   -1219.5674 
Loop time of 124.999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.722 hours/ns, 8.000 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    | 124.61     | 124.61     | 124.61     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047589   | 0.047589   | 0.047589   |   0.0 |  0.04
Output  | 0.00010243 | 0.00010243 | 0.00010243 |   0.0 |  0.00
Modify  | 0.29876    | 0.29876    | 0.29876    |   0.0 |  0.24
Other   |            | 0.04582    |            |       |  0.04

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:      313940.0 ave      313940 max      313940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 313940
Ave neighs/atom = 78.485000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44133.8070722748

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0