# 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 3.917371571063995*${_u_distance}
variable latticeconst_converted equal 3.917371571063995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737157106399
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.200756225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.200756225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.200756225 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_831380044253_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22907.791   -22907.791       -23080       -23080       333.15       333.15    60115.201    60115.201    3059.7538    3059.7538 
    1000   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1    -3709.838    -3709.838 
Loop time of 195.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.419 hours/ns, 5.104 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    | 194.97     | 194.97     | 194.97     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15686    | 0.15686    | 0.15686    |   0.0 |  0.08
Output  | 0.00022421 | 0.00022421 | 0.00022421 |   0.0 |  0.00
Modify  | 0.68297    | 0.68297    | 0.68297    |   0.0 |  0.35
Other   |            | 0.09857    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1    -3709.838    -3709.838 
    2000   -22736.054   -22736.054   -22913.154   -22913.154    342.61214    342.61214    60708.229    60708.229   -525.31801   -525.31801 
Loop time of 206.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.391 hours/ns, 4.840 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    | 205.68     | 205.68     | 205.68     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15525    | 0.15525    | 0.15525    |   0.0 |  0.08
Output  | 0.00021487 | 0.00021487 | 0.00021487 |   0.0 |  0.00
Modify  | 0.67178    | 0.67178    | 0.67178    |   0.0 |  0.33
Other   |            | 0.09831    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311912.0 ave      311912 max      311912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311912
Ave neighs/atom = 77.978000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22736.054   -22736.054   -22913.154   -22913.154    342.61214    342.61214    60708.229    60708.229   -525.31801   -525.31801 
    3000   -22738.201   -22738.201   -22913.914   -22913.914    339.92749    339.92749    60709.687    60709.687   -759.35402   -759.35402 
Loop time of 207.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.514 hours/ns, 4.830 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    | 206.12     | 206.12     | 206.12     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15452    | 0.15452    | 0.15452    |   0.0 |  0.07
Output  | 0.00025181 | 0.00025181 | 0.00025181 |   0.0 |  0.00
Modify  | 0.67473    | 0.67473    | 0.67473    |   0.0 |  0.33
Other   |            | 0.09826    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311962.0 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.990500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22738.201   -22738.201   -22913.914   -22913.914    339.92749    339.92749    60709.687    60709.687   -759.35402   -759.35402 
    4000   -22732.743   -22732.743   -22909.708   -22909.708    342.35041    342.35041    60694.946    60694.946    835.29619    835.29619 
Loop time of 207.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.636 hours/ns, 4.820 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    | 206.55     | 206.55     | 206.55     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1567     | 0.1567     | 0.1567     |   0.0 |  0.08
Output  | 0.0002109  | 0.0002109  | 0.0002109  |   0.0 |  0.00
Modify  | 0.68453    | 0.68453    | 0.68453    |   0.0 |  0.33
Other   |            | 0.09922    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311934.0 ave      311934 max      311934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311934
Ave neighs/atom = 77.983500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22732.743   -22732.743   -22909.708   -22909.708    342.35041    342.35041    60694.946    60694.946    835.29619    835.29619 
    5000   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787    378.62302    378.62302 
Loop time of 208.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.414 ns/day, 58.026 hours/ns, 4.787 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    | 207.95     | 207.95     | 207.95     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1564     | 0.1564     | 0.1564     |   0.0 |  0.07
Output  | 0.00024551 | 0.00024551 | 0.00024551 |   0.0 |  0.00
Modify  | 0.68787    | 0.68787    | 0.68787    |   0.0 |  0.33
Other   |            | 0.09985    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311956.0 ave      311956 max      311956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311956
Ave neighs/atom = 77.989000
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 = 335.64961627685, Press = 323.638384166388
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787    378.62302    378.62302 
    6000   -22737.637   -22737.637    -22911.02    -22911.02    335.41966    335.41966    60683.166    60683.166    957.09315    957.09315 
Loop time of 207.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.635 hours/ns, 4.820 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    | 206.53     | 206.53     | 206.53     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15585    | 0.15585    | 0.15585    |   0.0 |  0.08
Output  | 0.0001762  | 0.0001762  | 0.0001762  |   0.0 |  0.00
Modify  | 0.70104    | 0.70104    | 0.70104    |   0.0 |  0.34
Other   |            | 0.09865    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311908.0 ave      311908 max      311908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311908
Ave neighs/atom = 77.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.595166242606, Press = -13.4420850242124
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22737.637   -22737.637    -22911.02    -22911.02    335.41966    335.41966    60683.166    60683.166    957.09315    957.09315 
    7000   -22733.996   -22733.996    -22907.92    -22907.92    336.46831    336.46831    60721.483    60721.483   -450.13297   -450.13297 
Loop time of 206.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.395 hours/ns, 4.840 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    | 205.67     | 205.67     | 205.67     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15782    | 0.15782    | 0.15782    |   0.0 |  0.08
Output  | 0.00017867 | 0.00017867 | 0.00017867 |   0.0 |  0.00
Modify  | 0.69812    | 0.69812    | 0.69812    |   0.0 |  0.34
Other   |            | 0.09926    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311922.0 ave      311922 max      311922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311922
Ave neighs/atom = 77.980500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.972777973307, Press = 0.691538958367015
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22733.996   -22733.996    -22907.92    -22907.92    336.46831    336.46831    60721.483    60721.483   -450.13297   -450.13297 
    8000   -22738.779   -22738.779   -22910.184   -22910.184    331.59347    331.59347    60701.369    60701.369    246.57876    246.57876 
Loop time of 206.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.295 hours/ns, 4.848 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    | 205.31     | 205.31     | 205.31     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1554     | 0.1554     | 0.1554     |   0.0 |  0.08
Output  | 0.00017458 | 0.00017458 | 0.00017458 |   0.0 |  0.00
Modify  | 0.69429    | 0.69429    | 0.69429    |   0.0 |  0.34
Other   |            | 0.09852    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311888.0 ave      311888 max      311888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311888
Ave neighs/atom = 77.972000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.230956108026, Press = -15.1089946157047
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22738.779   -22738.779   -22910.184   -22910.184    331.59347    331.59347    60701.369    60701.369    246.57876    246.57876 
    9000   -22732.156   -22732.156   -22908.229   -22908.229     340.6235     340.6235    60665.572    60665.572    2131.3408    2131.3408 
Loop time of 205.403 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.056 hours/ns, 4.868 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    | 204.46     | 204.46     | 204.46     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15346    | 0.15346    | 0.15346    |   0.0 |  0.07
Output  | 0.0001771  | 0.0001771  | 0.0001771  |   0.0 |  0.00
Modify  | 0.68879    | 0.68879    | 0.68879    |   0.0 |  0.34
Other   |            | 0.09821    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311938.0 ave      311938 max      311938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311938
Ave neighs/atom = 77.984500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.421333294312, Press = 5.1929138269364
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22732.156   -22732.156   -22908.229   -22908.229     340.6235     340.6235    60665.572    60665.572    2131.3408    2131.3408 
   10000   -22738.882   -22738.882   -22909.913   -22909.913    330.87121    330.87121    60748.361    60748.361   -1982.6347   -1982.6347 
Loop time of 206.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 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    | 205.62     | 205.62     | 205.62     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15535    | 0.15535    | 0.15535    |   0.0 |  0.08
Output  | 0.00017538 | 0.00017538 | 0.00017538 |   0.0 |  0.00
Modify  | 0.69942    | 0.69942    | 0.69942    |   0.0 |  0.34
Other   |            | 0.09839    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311914.0 ave      311914 max      311914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311914
Ave neighs/atom = 77.978500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.762933673706, Press = -4.45655819274515
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22738.882   -22738.882   -22909.913   -22909.913    330.87121    330.87121    60748.361    60748.361   -1982.6347   -1982.6347 
   11000   -22732.409   -22732.409   -22906.031   -22906.031    335.88498    335.88498    60700.942    60700.942     836.7391     836.7391 
Loop time of 206.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.264 hours/ns, 4.851 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    | 205.2      | 205.2      | 205.2      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15427    | 0.15427    | 0.15427    |   0.0 |  0.07
Output  | 0.00017628 | 0.00017628 | 0.00017628 |   0.0 |  0.00
Modify  | 0.69685    | 0.69685    | 0.69685    |   0.0 |  0.34
Other   |            | 0.09801    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311940.0 ave      311940 max      311940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311940
Ave neighs/atom = 77.985000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.640701121525, Press = -11.2866537630502
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22732.409   -22732.409   -22906.031   -22906.031    335.88498    335.88498    60700.942    60700.942     836.7391     836.7391 
   12000   -22738.943   -22738.943   -22911.471   -22911.471    333.76746    333.76746    60711.355    60711.355   -379.70822   -379.70822 
Loop time of 205.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.066 hours/ns, 4.868 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    | 204.49     | 204.49     | 204.49     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15373    | 0.15373    | 0.15373    |   0.0 |  0.07
Output  | 0.00021581 | 0.00021581 | 0.00021581 |   0.0 |  0.00
Modify  | 0.6932     | 0.6932     | 0.6932     |   0.0 |  0.34
Other   |            | 0.09754    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311924.0 ave      311924 max      311924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311924
Ave neighs/atom = 77.981000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.658765420142, Press = 4.76174885331589
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22738.943   -22738.943   -22911.471   -22911.471    333.76746    333.76746    60711.355    60711.355   -379.70822   -379.70822 
   13000   -22732.353   -22732.353   -22906.996   -22906.996    337.85861    337.85861    60758.575    60758.575   -1946.8057   -1946.8057 
Loop time of 206.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.268 hours/ns, 4.850 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    | 205.22     | 205.22     | 205.22     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15414    | 0.15414    | 0.15414    |   0.0 |  0.07
Output  | 0.00017692 | 0.00017692 | 0.00017692 |   0.0 |  0.00
Modify  | 0.69518    | 0.69518    | 0.69518    |   0.0 |  0.34
Other   |            | 0.09882    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311926.0 ave      311926 max      311926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311926
Ave neighs/atom = 77.981500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.781780993164, Press = -1.52152038791671
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22732.353   -22732.353   -22906.996   -22906.996    337.85861    337.85861    60758.575    60758.575   -1946.8057   -1946.8057 
   14000   -22737.154   -22737.154   -22909.555   -22909.555     333.5217     333.5217    60678.346    60678.346    1272.3329    1272.3329 
Loop time of 205.505 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.085 hours/ns, 4.866 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    | 204.56     | 204.56     | 204.56     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15478    | 0.15478    | 0.15478    |   0.0 |  0.08
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.69155    | 0.69155    | 0.69155    |   0.0 |  0.34
Other   |            | 0.09835    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311908.0 ave      311908 max      311908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311908
Ave neighs/atom = 77.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.948269403119, Press = -2.60423226193707
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22737.154   -22737.154   -22909.555   -22909.555     333.5217     333.5217    60678.346    60678.346    1272.3329    1272.3329 
   15000   -22739.506   -22739.506   -22909.448   -22909.448    328.76452    328.76452    60728.555    60728.555    -1006.425    -1006.425 
Loop time of 205.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.109 hours/ns, 4.864 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    | 204.64     | 204.64     | 204.64     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15436    | 0.15436    | 0.15436    |   0.0 |  0.08
Output  | 0.0004303  | 0.0004303  | 0.0004303  |   0.0 |  0.00
Modify  | 0.69336    | 0.69336    | 0.69336    |   0.0 |  0.34
Other   |            | 0.09822    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311944.0 ave      311944 max      311944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311944
Ave neighs/atom = 77.986000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.887449241976, Press = 2.5915244312164
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22739.506   -22739.506   -22909.448   -22909.448    328.76452    328.76452    60728.555    60728.555    -1006.425    -1006.425 
   16000    -22741.67    -22741.67   -22910.835   -22910.835    327.26212    327.26212    60723.259    60723.259   -991.71066   -991.71066 
Loop time of 204.883 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.912 hours/ns, 4.881 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    | 203.94     | 203.94     | 203.94     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15515    | 0.15515    | 0.15515    |   0.0 |  0.08
Output  | 0.00021659 | 0.00021659 | 0.00021659 |   0.0 |  0.00
Modify  | 0.69241    | 0.69241    | 0.69241    |   0.0 |  0.34
Other   |            | 0.09795    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311954.0 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.988500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.81868832886, Press = -4.70767176502436
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -22741.67    -22741.67   -22910.835   -22910.835    327.26212    327.26212    60723.259    60723.259   -991.71066   -991.71066 
   17000   -22744.101   -22744.101   -22911.572   -22911.572    323.98412    323.98412    60674.397    60674.397    1228.1113    1228.1113 
Loop time of 205.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.209 hours/ns, 4.856 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    | 205.01     | 205.01     | 205.01     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.07
Output  | 0.00017407 | 0.00017407 | 0.00017407 |   0.0 |  0.00
Modify  | 0.69115    | 0.69115    | 0.69115    |   0.0 |  0.34
Other   |            | 0.09814    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311944.0 ave      311944 max      311944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311944
Ave neighs/atom = 77.986000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.573957341161, Press = -0.270162696091106
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22744.101   -22744.101   -22911.572   -22911.572    323.98412    323.98412    60674.397    60674.397    1228.1113    1228.1113 
   18000   -22735.221   -22735.221   -22907.882   -22907.882    334.02498    334.02498    60693.449    60693.449    946.72585    946.72585 
Loop time of 205.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.196 hours/ns, 4.857 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    | 204.96     | 204.96     | 204.96     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15409    | 0.15409    | 0.15409    |   0.0 |  0.07
Output  | 0.00017577 | 0.00017577 | 0.00017577 |   0.0 |  0.00
Modify  | 0.69345    | 0.69345    | 0.69345    |   0.0 |  0.34
Other   |            | 0.09815    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311938.0 ave      311938 max      311938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311938
Ave neighs/atom = 77.984500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.47926609492, Press = 0.759055773994423
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22735.221   -22735.221   -22907.882   -22907.882    334.02498    334.02498    60693.449    60693.449    946.72585    946.72585 
   19000   -22742.187   -22742.187   -22913.129   -22913.129    330.69819    330.69819    60751.704    60751.704   -2490.0247   -2490.0247 
Loop time of 206.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.292 hours/ns, 4.848 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    | 205.29     | 205.29     | 205.29     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15591    | 0.15591    | 0.15591    |   0.0 |  0.08
Output  | 0.00017768 | 0.00017768 | 0.00017768 |   0.0 |  0.00
Modify  | 0.70628    | 0.70628    | 0.70628    |   0.0 |  0.34
Other   |            | 0.09866    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311930.0 ave      311930 max      311930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311930
Ave neighs/atom = 77.982500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.395738246372, Press = -3.1063880121466
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22742.187   -22742.187   -22913.129   -22913.129    330.69819    330.69819    60751.704    60751.704   -2490.0247   -2490.0247 
   20000   -22739.011   -22739.011   -22911.915   -22911.915    334.49375    334.49375    60625.227    60625.227     3644.542     3644.542 
Loop time of 206.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.476 hours/ns, 4.833 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    | 205.96     | 205.96     | 205.96     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15415    | 0.15415    | 0.15415    |   0.0 |  0.07
Output  | 0.00017753 | 0.00017753 | 0.00017753 |   0.0 |  0.00
Modify  | 0.70065    | 0.70065    | 0.70065    |   0.0 |  0.34
Other   |            | 0.09885    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311932.0 ave      311932 max      311932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311932
Ave neighs/atom = 77.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.38868539348, Press = -3.49654124498807
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22739.011   -22739.011   -22911.915   -22911.915    334.49375    334.49375    60625.227    60625.227     3644.542     3644.542 
   21000   -22741.815   -22741.815   -22911.753   -22911.753    328.75571    328.75571    60635.357    60635.357    3107.8522    3107.8522 
Loop time of 205.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.220 hours/ns, 4.855 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    | 205.04     | 205.04     | 205.04     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15419    | 0.15419    | 0.15419    |   0.0 |  0.07
Output  | 0.00017853 | 0.00017853 | 0.00017853 |   0.0 |  0.00
Modify  | 0.69737    | 0.69737    | 0.69737    |   0.0 |  0.34
Other   |            | 0.09879    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311956.0 ave      311956 max      311956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311956
Ave neighs/atom = 77.989000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.398922522323, Press = 2.78340288864404
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22741.815   -22741.815   -22911.753   -22911.753    328.75571    328.75571    60635.357    60635.357    3107.8522    3107.8522 
   22000   -22735.801   -22735.801   -22909.298   -22909.298    335.64153    335.64153    60714.166    60714.166     -145.386     -145.386 
Loop time of 206.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.259 hours/ns, 4.851 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    | 205.17     | 205.17     | 205.17     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15565    | 0.15565    | 0.15565    |   0.0 |  0.08
Output  | 0.00022168 | 0.00022168 | 0.00022168 |   0.0 |  0.00
Modify  | 0.70286    | 0.70286    | 0.70286    |   0.0 |  0.34
Other   |            | 0.09951    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311942.0 ave      311942 max      311942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311942
Ave neighs/atom = 77.985500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232382578581, Press = 0.917162499230255
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22735.801   -22735.801   -22909.298   -22909.298    335.64153    335.64153    60714.166    60714.166     -145.386     -145.386 
   23000   -22739.781   -22739.781     -22911.6     -22911.6    332.39473    332.39473    60705.305    60705.305   -181.25003   -181.25003 
Loop time of 205.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.217 hours/ns, 4.855 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    | 205.04     | 205.04     | 205.04     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15463    | 0.15463    | 0.15463    |   0.0 |  0.08
Output  | 0.00017462 | 0.00017462 | 0.00017462 |   0.0 |  0.00
Modify  | 0.692      | 0.692      | 0.692      |   0.0 |  0.34
Other   |            | 0.09824    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311964.0 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.20669505598, Press = -0.740674818560954
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22739.781   -22739.781     -22911.6     -22911.6    332.39473    332.39473    60705.305    60705.305   -181.25003   -181.25003 
   24000   -22735.783   -22735.783   -22908.524   -22908.524    334.17907    334.17907    60736.736    60736.736   -1256.3348   -1256.3348 
Loop time of 206.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.492 hours/ns, 4.832 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    | 206.01     | 206.01     | 206.01     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15563    | 0.15563    | 0.15563    |   0.0 |  0.08
Output  | 0.00017717 | 0.00017717 | 0.00017717 |   0.0 |  0.00
Modify  | 0.70769    | 0.70769    | 0.70769    |   0.0 |  0.34
Other   |            | 0.09961    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311944.0 ave      311944 max      311944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311944
Ave neighs/atom = 77.986000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232709360541, Press = -2.38446501235527
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22735.783   -22735.783   -22908.524   -22908.524    334.17907    334.17907    60736.736    60736.736   -1256.3348   -1256.3348 
   25000    -22741.28    -22741.28   -22910.521   -22910.521    327.40821    327.40821    60658.172    60658.172    2013.0745    2013.0745 
Loop time of 203.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.620 hours/ns, 4.906 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    | 202.89     | 202.89     | 202.89     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15223    | 0.15223    | 0.15223    |   0.0 |  0.07
Output  | 0.00022292 | 0.00022292 | 0.00022292 |   0.0 |  0.00
Modify  | 0.68726    | 0.68726    | 0.68726    |   0.0 |  0.34
Other   |            | 0.09811    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311898.0 ave      311898 max      311898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311898
Ave neighs/atom = 77.974500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.205068113843, Press = -2.2410762254973
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -22741.28    -22741.28   -22910.521   -22910.521    327.40821    327.40821    60658.172    60658.172    2013.0745    2013.0745 
   26000   -22734.952   -22734.952   -22908.083   -22908.083    334.93292    334.93292    60704.179    60704.179    283.26846    283.26846 
Loop time of 204.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.859 hours/ns, 4.885 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    | 203.75     | 203.75     | 203.75     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15543    | 0.15543    | 0.15543    |   0.0 |  0.08
Output  | 0.00024111 | 0.00024111 | 0.00024111 |   0.0 |  0.00
Modify  | 0.69165    | 0.69165    | 0.69165    |   0.0 |  0.34
Other   |            | 0.0989     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311940.0 ave      311940 max      311940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311940
Ave neighs/atom = 77.985000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.294866783582, Press = 1.45842573903793
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22734.952   -22734.952   -22908.083   -22908.083    334.93292    334.93292    60704.179    60704.179    283.26846    283.26846 
   27000   -22737.728   -22737.728   -22907.552   -22907.552    328.53521    328.53521     60752.23     60752.23   -1896.0732   -1896.0732 
Loop time of 205.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.047 hours/ns, 4.869 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    | 204.42     | 204.42     | 204.42     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15402    | 0.15402    | 0.15402    |   0.0 |  0.07
Output  | 0.00017565 | 0.00017565 | 0.00017565 |   0.0 |  0.00
Modify  | 0.69542    | 0.69542    | 0.69542    |   0.0 |  0.34
Other   |            | 0.09888    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311924.0 ave      311924 max      311924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311924
Ave neighs/atom = 77.981000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60709.1742579911

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0