# 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 = 0.005 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_WuLeeSu_2017_NiFe__MO_321233176498_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 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_321233176498_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   -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 323.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.267 ns/day, 89.727 hours/ns, 3.096 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    | 322.08     | 322.08     | 322.08     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15731    | 0.15731    | 0.15731    |   0.0 |  0.05
Output  | 0.00022849 | 0.00022849 | 0.00022849 |   0.0 |  0.00
Modify  | 0.6864     | 0.6864     | 0.6864     |   0.0 |  0.21
Other   |            | 0.09597    |            |       |  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   -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 358.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.241 ns/day, 99.659 hours/ns, 2.787 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    | 357.74     | 357.74     | 357.74     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16276    | 0.16276    | 0.16276    |   0.0 |  0.05
Output  | 0.00021701 | 0.00021701 | 0.00021701 |   0.0 |  0.00
Modify  | 0.76357    | 0.76357    | 0.76357    |   0.0 |  0.21
Other   |            | 0.1021     |            |       |  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:      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 373.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.231 ns/day, 103.848 hours/ns, 2.675 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    | 372.76     | 372.76     | 372.76     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16892    | 0.16892    | 0.16892    |   0.0 |  0.05
Output  | 0.00021536 | 0.00021536 | 0.00021536 |   0.0 |  0.00
Modify  | 0.82036    | 0.82036    | 0.82036    |   0.0 |  0.22
Other   |            | 0.1074     |            |       |  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:      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 355.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.243 ns/day, 98.761 hours/ns, 2.813 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    | 354.54     | 354.54     | 354.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15567    | 0.15567    | 0.15567    |   0.0 |  0.04
Output  | 0.00021545 | 0.00021545 | 0.00021545 |   0.0 |  0.00
Modify  | 0.73888    | 0.73888    | 0.73888    |   0.0 |  0.21
Other   |            | 0.1032     |            |       |  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:      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 375.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.259 hours/ns, 2.664 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    | 374.26     | 374.26     | 374.26     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16447    | 0.16447    | 0.16447    |   0.0 |  0.04
Output  | 0.00022712 | 0.00022712 | 0.00022712 |   0.0 |  0.00
Modify  | 0.7999     | 0.7999     | 0.7999     |   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:      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 381.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 105.968 hours/ns, 2.621 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 380.37     | 380.37     | 380.37     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16503    | 0.16503    | 0.16503    |   0.0 |  0.04
Output  | 0.00022919 | 0.00022919 | 0.00022919 |   0.0 |  0.00
Modify  | 0.84222    | 0.84222    | 0.84222    |   0.0 |  0.22
Other   |            | 0.1088     |            |       |  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:      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 381.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.954 hours/ns, 2.622 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    | 380.32     | 380.32     | 380.32     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16575    | 0.16575    | 0.16575    |   0.0 |  0.04
Output  | 0.00022978 | 0.00022978 | 0.00022978 |   0.0 |  0.00
Modify  | 0.8381     | 0.8381     | 0.8381     |   0.0 |  0.22
Other   |            | 0.1087     |            |       |  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:      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 381.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.078 hours/ns, 2.619 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    | 380.76     | 380.76     | 380.76     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16364    | 0.16364    | 0.16364    |   0.0 |  0.04
Output  | 0.00024484 | 0.00024484 | 0.00024484 |   0.0 |  0.00
Modify  | 0.84304    | 0.84304    | 0.84304    |   0.0 |  0.22
Other   |            | 0.1091     |            |       |  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:      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 383.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.449 hours/ns, 2.609 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 382.12     | 382.12     | 382.12     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16262    | 0.16262    | 0.16262    |   0.0 |  0.04
Output  | 0.00024474 | 0.00024474 | 0.00024474 |   0.0 |  0.00
Modify  | 0.82597    | 0.82597    | 0.82597    |   0.0 |  0.22
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:      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 383.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.536 hours/ns, 2.607 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 382.41     | 382.41     | 382.41     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16499    | 0.16499    | 0.16499    |   0.0 |  0.04
Output  | 0.0002829  | 0.0002829  | 0.0002829  |   0.0 |  0.00
Modify  | 0.84715    | 0.84715    | 0.84715    |   0.0 |  0.22
Other   |            | 0.1105     |            |       |  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:      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 348.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.248 ns/day, 96.872 hours/ns, 2.867 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    | 347.74     | 347.74     | 347.74     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15263    | 0.15263    | 0.15263    |   0.0 |  0.04
Output  | 0.00018052 | 0.00018052 | 0.00018052 |   0.0 |  0.00
Modify  | 0.74298    | 0.74298    | 0.74298    |   0.0 |  0.21
Other   |            | 0.1019     |            |       |  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:      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 324.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.266 ns/day, 90.264 hours/ns, 3.077 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    | 324.05     | 324.05     | 324.05     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14103    | 0.14103    | 0.14103    |   0.0 |  0.04
Output  | 0.00017894 | 0.00017894 | 0.00017894 |   0.0 |  0.00
Modify  | 0.66588    | 0.66588    | 0.66588    |   0.0 |  0.20
Other   |            | 0.0972     |            |       |  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:      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 338.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 93.951 hours/ns, 2.957 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    | 337.27     | 337.27     | 337.27     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14666    | 0.14666    | 0.14666    |   0.0 |  0.04
Output  | 0.00017886 | 0.00017886 | 0.00017886 |   0.0 |  0.00
Modify  | 0.71177    | 0.71177    | 0.71177    |   0.0 |  0.21
Other   |            | 0.1002     |            |       |  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:      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 380.987 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.830 hours/ns, 2.625 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    | 379.87     | 379.87     | 379.87     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16522    | 0.16522    | 0.16522    |   0.0 |  0.04
Output  | 0.00017872 | 0.00017872 | 0.00017872 |   0.0 |  0.00
Modify  | 0.84618    | 0.84618    | 0.84618    |   0.0 |  0.22
Other   |            | 0.1083     |            |       |  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:      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 382.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.127 hours/ns, 2.617 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    | 380.93     | 380.93     | 380.93     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1653     | 0.1653     | 0.1653     |   0.0 |  0.04
Output  | 0.00018078 | 0.00018078 | 0.00018078 |   0.0 |  0.00
Modify  | 0.85512    | 0.85512    | 0.85512    |   0.0 |  0.22
Other   |            | 0.1084     |            |       |  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:      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 381.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.017 hours/ns, 2.620 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    | 380.52     | 380.52     | 380.52     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16661    | 0.16661    | 0.16661    |   0.0 |  0.04
Output  | 0.00029867 | 0.00029867 | 0.00029867 |   0.0 |  0.00
Modify  | 0.86222    | 0.86222    | 0.86222    |   0.0 |  0.23
Other   |            | 0.1103     |            |       |  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:      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 378.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.234 hours/ns, 2.640 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    | 377.74     | 377.74     | 377.74     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16394    | 0.16394    | 0.16394    |   0.0 |  0.04
Output  | 0.0003032  | 0.0003032  | 0.0003032  |   0.0 |  0.00
Modify  | 0.83204    | 0.83204    | 0.83204    |   0.0 |  0.22
Other   |            | 0.1074     |            |       |  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:      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 380.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.604 hours/ns, 2.630 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    | 379.05     | 379.05     | 379.05     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16504    | 0.16504    | 0.16504    |   0.0 |  0.04
Output  | 0.00022959 | 0.00022959 | 0.00022959 |   0.0 |  0.00
Modify  | 0.85315    | 0.85315    | 0.85315    |   0.0 |  0.22
Other   |            | 0.1091     |            |       |  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:      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 379.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.412 hours/ns, 2.635 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    | 378.37     | 378.37     | 378.37     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16649    | 0.16649    | 0.16649    |   0.0 |  0.04
Output  | 0.00023648 | 0.00023648 | 0.00023648 |   0.0 |  0.00
Modify  | 0.84286    | 0.84286    | 0.84286    |   0.0 |  0.22
Other   |            | 0.1087     |            |       |  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:      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 376.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.506 hours/ns, 2.658 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    | 375.09     | 375.09     | 375.09     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16873    | 0.16873    | 0.16873    |   0.0 |  0.04
Output  | 0.00023275 | 0.00023275 | 0.00023275 |   0.0 |  0.00
Modify  | 0.85161    | 0.85161    | 0.85161    |   0.0 |  0.23
Other   |            | 0.1085     |            |       |  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:      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 380.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.619 hours/ns, 2.630 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    | 379.1      | 379.1      | 379.1      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16517    | 0.16517    | 0.16517    |   0.0 |  0.04
Output  | 0.00017725 | 0.00017725 | 0.00017725 |   0.0 |  0.00
Modify  | 0.8484     | 0.8484     | 0.8484     |   0.0 |  0.22
Other   |            | 0.11       |            |       |  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:      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 379.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.505 hours/ns, 2.633 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    | 378.69     | 378.69     | 378.69     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16621    | 0.16621    | 0.16621    |   0.0 |  0.04
Output  | 0.00017744 | 0.00017744 | 0.00017744 |   0.0 |  0.00
Modify  | 0.85       | 0.85       | 0.85       |   0.0 |  0.22
Other   |            | 0.1093     |            |       |  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:      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 377.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.229 ns/day, 104.836 hours/ns, 2.650 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    | 376.3      | 376.3      | 376.3      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16384    | 0.16384    | 0.16384    |   0.0 |  0.04
Output  | 0.00017824 | 0.00017824 | 0.00017824 |   0.0 |  0.00
Modify  | 0.83533    | 0.83533    | 0.83533    |   0.0 |  0.22
Other   |            | 0.1065     |            |       |  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:      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 352.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.245 ns/day, 98.026 hours/ns, 2.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 351.9      | 351.9      | 351.9      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15323    | 0.15323    | 0.15323    |   0.0 |  0.04
Output  | 0.00018017 | 0.00018017 | 0.00018017 |   0.0 |  0.00
Modify  | 0.74427    | 0.74427    | 0.74427    |   0.0 |  0.21
Other   |            | 0.1002     |            |       |  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:      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 377.316 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.229 ns/day, 104.810 hours/ns, 2.650 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    | 376.2      | 376.2      | 376.2      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.04
Output  | 0.00028111 | 0.00028111 | 0.00028111 |   0.0 |  0.00
Modify  | 0.84578    | 0.84578    | 0.84578    |   0.0 |  0.22
Other   |            | 0.1063     |            |       |  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:      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 332.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.260 ns/day, 92.311 hours/ns, 3.009 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    | 331.39     | 331.39     | 331.39     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14733    | 0.14733    | 0.14733    |   0.0 |  0.04
Output  | 0.0001777  | 0.0001777  | 0.0001777  |   0.0 |  0.00
Modify  | 0.68699    | 0.68699    | 0.68699    |   0.0 |  0.21
Other   |            | 0.09474    |            |       |  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:      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 365.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.501 hours/ns, 2.737 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    | 364.33     | 364.33     | 364.33     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15928    | 0.15928    | 0.15928    |   0.0 |  0.04
Output  | 0.00018085 | 0.00018085 | 0.00018085 |   0.0 |  0.00
Modify  | 0.81296    | 0.81296    | 0.81296    |   0.0 |  0.22
Other   |            | 0.1054     |            |       |  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:      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 337.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.861 hours/ns, 2.959 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.94     | 336.94     | 336.94     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14886    | 0.14886    | 0.14886    |   0.0 |  0.04
Output  | 0.00017883 | 0.00017883 | 0.00017883 |   0.0 |  0.00
Modify  | 0.70937    | 0.70937    | 0.70937    |   0.0 |  0.21
Other   |            | 0.09789    |            |       |  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:      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 342.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.252 ns/day, 95.054 hours/ns, 2.922 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    | 341.24     | 341.24     | 341.24     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15024    | 0.15024    | 0.15024    |   0.0 |  0.04
Output  | 0.00029679 | 0.00029679 | 0.00029679 |   0.0 |  0.00
Modify  | 0.71083    | 0.71083    | 0.71083    |   0.0 |  0.21
Other   |            | 0.09771    |            |       |  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:      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