# 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 3.565626531839371*${_u_distance}
variable latticeconst_converted equal 3.565626531839371*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56562653183937
Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265
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 (35.656265 35.656265 35.656265)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.656265 35.656265 35.656265)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45332.2795258328    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*1*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45332.2795258328*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45332.2795258328 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_579868029681_004#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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.827 | 5.827 | 5.827 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58702.369   -58702.369   -58964.114   -58964.114       253.15       253.15     45332.28     45332.28    6167.3032    6167.3032 
    1000   -58416.824   -58416.824   -58687.273   -58687.273    261.56813    261.56813    45532.041    45532.041    713.81755    713.81755 
Loop time of 62.4955 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.382 ns/day, 17.360 hours/ns, 16.001 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    | 61.793     | 61.793     | 61.793     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058547   | 0.058547   | 0.058547   |   0.0 |  0.09
Output  | 0.00029971 | 0.00029971 | 0.00029971 |   0.0 |  0.00
Modify  | 0.57324    | 0.57324    | 0.57324    |   0.0 |  0.92
Other   |            | 0.07021    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58416.824   -58416.824   -58687.273   -58687.273    261.56813    261.56813    45532.041    45532.041    713.81755    713.81755 
    2000   -58443.605   -58443.605   -58702.122   -58702.122    250.02829    250.02829    45548.587    45548.587   -1889.9626   -1889.9626 
Loop time of 62.2608 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.295 hours/ns, 16.061 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    | 61.564     | 61.564     | 61.564     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058383   | 0.058383   | 0.058383   |   0.0 |  0.09
Output  | 0.00014807 | 0.00014807 | 0.00014807 |   0.0 |  0.00
Modify  | 0.56949    | 0.56949    | 0.56949    |   0.0 |  0.91
Other   |            | 0.06932    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58443.605   -58443.605   -58702.122   -58702.122    250.02829    250.02829    45548.587    45548.587   -1889.9626   -1889.9626 
    3000   -58432.738   -58432.738   -58691.608   -58691.608    250.36954    250.36954    45544.018    45544.018   -1202.8099   -1202.8099 
Loop time of 62.2255 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.285 hours/ns, 16.071 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    | 61.527     | 61.527     | 61.527     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058319   | 0.058319   | 0.058319   |   0.0 |  0.09
Output  | 0.0001533  | 0.0001533  | 0.0001533  |   0.0 |  0.00
Modify  | 0.57045    | 0.57045    | 0.57045    |   0.0 |  0.92
Other   |            | 0.06913    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58432.738   -58432.738   -58691.608   -58691.608    250.36954    250.36954    45544.018    45544.018   -1202.8099   -1202.8099 
    4000   -58434.658   -58434.658   -58700.331   -58700.331    256.94928    256.94928     45521.94     45521.94    635.27306    635.27306 
Loop time of 62.2182 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.389 ns/day, 17.283 hours/ns, 16.072 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    | 61.524     | 61.524     | 61.524     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05836    | 0.05836    | 0.05836    |   0.0 |  0.09
Output  | 0.00011385 | 0.00011385 | 0.00011385 |   0.0 |  0.00
Modify  | 0.5674     | 0.5674     | 0.5674     |   0.0 |  0.91
Other   |            | 0.0688     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58434.658   -58434.658   -58700.331   -58700.331    256.94928    256.94928     45521.94     45521.94    635.27306    635.27306 
    5000   -58439.226   -58439.226   -58706.788   -58706.788    258.77593    258.77593    45505.446    45505.446    1967.9649    1967.9649 
Loop time of 62.434 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.384 ns/day, 17.343 hours/ns, 16.017 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    | 61.733     | 61.733     | 61.733     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058521   | 0.058521   | 0.058521   |   0.0 |  0.09
Output  | 0.00013184 | 0.00013184 | 0.00013184 |   0.0 |  0.00
Modify  | 0.57302    | 0.57302    | 0.57302    |   0.0 |  0.92
Other   |            | 0.0697     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.647385526227, Press = -137.959694960519
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58439.226   -58439.226   -58706.788   -58706.788    258.77593    258.77593    45505.446    45505.446    1967.9649    1967.9649 
    6000   -58430.602   -58430.602   -58691.392   -58691.392    252.22679    252.22679    45541.719    45541.719   -743.86486   -743.86486 
Loop time of 62.4902 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.383 ns/day, 17.358 hours/ns, 16.003 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.771     | 61.771     | 61.771     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059212   | 0.059212   | 0.059212   |   0.0 |  0.09
Output  | 0.00012134 | 0.00012134 | 0.00012134 |   0.0 |  0.00
Modify  | 0.58877    | 0.58877    | 0.58877    |   0.0 |  0.94
Other   |            | 0.07077    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.834629660828, Press = 48.1693773238392
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58430.602   -58430.602   -58691.392   -58691.392    252.22679    252.22679    45541.719    45541.719   -743.86486   -743.86486 
    7000   -58440.121   -58440.121   -58696.956   -58696.956    248.40122    248.40122    45566.685    45566.685   -3450.8218   -3450.8218 
Loop time of 62.2771 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.299 hours/ns, 16.057 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    | 61.567     | 61.567     | 61.567     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0585     | 0.0585     | 0.0585     |   0.0 |  0.09
Output  | 9.3217e-05 | 9.3217e-05 | 9.3217e-05 |   0.0 |  0.00
Modify  | 0.58237    | 0.58237    | 0.58237    |   0.0 |  0.94
Other   |            | 0.06902    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.005752809535, Press = -18.9887733953975
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58440.121   -58440.121   -58696.956   -58696.956    248.40122    248.40122    45566.685    45566.685   -3450.8218   -3450.8218 
    8000   -58432.331   -58432.331   -58699.597   -58699.597    258.48986    258.48986    45537.166    45537.166   -408.25299   -408.25299 
Loop time of 62.2969 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.305 hours/ns, 16.052 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    | 61.585     | 61.585     | 61.585     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058187   | 0.058187   | 0.058187   |   0.0 |  0.09
Output  | 0.00012255 | 0.00012255 | 0.00012255 |   0.0 |  0.00
Modify  | 0.58384    | 0.58384    | 0.58384    |   0.0 |  0.94
Other   |            | 0.06953    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.111100003257, Press = -21.824514902687
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58432.331   -58432.331   -58699.597   -58699.597    258.48986    258.48986    45537.166    45537.166   -408.25299   -408.25299 
    9000   -58436.736   -58436.736   -58701.128   -58701.128    255.70938    255.70938    45519.955    45519.955    919.12955    919.12955 
Loop time of 62.3475 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.319 hours/ns, 16.039 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    | 61.635     | 61.635     | 61.635     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058495   | 0.058495   | 0.058495   |   0.0 |  0.09
Output  | 0.00012211 | 0.00012211 | 0.00012211 |   0.0 |  0.00
Modify  | 0.58381    | 0.58381    | 0.58381    |   0.0 |  0.94
Other   |            | 0.06991    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.042089766163, Press = -9.71719357307869
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58436.736   -58436.736   -58701.128   -58701.128    255.70938    255.70938    45519.955    45519.955    919.12955    919.12955 
   10000   -58438.313   -58438.313   -58700.444   -58700.444    253.52326    253.52326    45525.719    45525.719    510.38006    510.38006 
Loop time of 62.4448 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.384 ns/day, 17.346 hours/ns, 16.014 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    | 61.729     | 61.729     | 61.729     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058456   | 0.058456   | 0.058456   |   0.0 |  0.09
Output  | 0.00010046 | 0.00010046 | 0.00010046 |   0.0 |  0.00
Modify  | 0.58629    | 0.58629    | 0.58629    |   0.0 |  0.94
Other   |            | 0.07047    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.125001021993, Press = -2.47571274139256
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58438.313   -58438.313   -58700.444   -58700.444    253.52326    253.52326    45525.719    45525.719    510.38006    510.38006 
   11000   -58432.383   -58432.383    -58696.07    -58696.07     255.0285     255.0285    45551.507    45551.507    -1832.487    -1832.487 
Loop time of 62.4345 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.384 ns/day, 17.343 hours/ns, 16.017 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    | 61.722     | 61.722     | 61.722     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058533   | 0.058533   | 0.058533   |   0.0 |  0.09
Output  | 0.00012292 | 0.00012292 | 0.00012292 |   0.0 |  0.00
Modify  | 0.58432    | 0.58432    | 0.58432    |   0.0 |  0.94
Other   |            | 0.06999    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.016094598289, Press = -1.86646160720153
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58432.383   -58432.383    -58696.07    -58696.07     255.0285     255.0285    45551.507    45551.507    -1832.487    -1832.487 
   12000   -58440.257   -58440.257   -58699.667   -58699.667    250.89221    250.89221    45562.913    45562.913    -3059.259    -3059.259 
Loop time of 62.2929 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.304 hours/ns, 16.053 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    | 61.582     | 61.582     | 61.582     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05854    | 0.05854    | 0.05854    |   0.0 |  0.09
Output  | 0.00013181 | 0.00013181 | 0.00013181 |   0.0 |  0.00
Modify  | 0.58296    | 0.58296    | 0.58296    |   0.0 |  0.94
Other   |            | 0.06937    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.001881547377, Press = -12.9080016845876
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58440.257   -58440.257   -58699.667   -58699.667    250.89221    250.89221    45562.913    45562.913    -3059.259    -3059.259 
   13000   -58434.304   -58434.304   -58697.241   -58697.241    254.30314    254.30314    45519.035    45519.035    1266.1388    1266.1388 
Loop time of 62.3117 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.309 hours/ns, 16.048 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    | 61.6       | 61.6       | 61.6       |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058257   | 0.058257   | 0.058257   |   0.0 |  0.09
Output  | 0.00012961 | 0.00012961 | 0.00012961 |   0.0 |  0.00
Modify  | 0.58312    | 0.58312    | 0.58312    |   0.0 |  0.94
Other   |            | 0.06973    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.91020711151, Press = -12.349874432373
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58434.304   -58434.304   -58697.241   -58697.241    254.30314    254.30314    45519.035    45519.035    1266.1388    1266.1388 
   14000   -58443.564   -58443.564   -58699.526   -58699.526    247.55716    247.55716     45504.53     45504.53    2190.9446    2190.9446 
Loop time of 62.3248 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.312 hours/ns, 16.045 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    | 61.612     | 61.612     | 61.612     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058512   | 0.058512   | 0.058512   |   0.0 |  0.09
Output  | 9.1266e-05 | 9.1266e-05 | 9.1266e-05 |   0.0 |  0.00
Modify  | 0.5843     | 0.5843     | 0.5843     |   0.0 |  0.94
Other   |            | 0.0696     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.863404538898, Press = -3.25242299513492
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58443.564   -58443.564   -58699.526   -58699.526    247.55716    247.55716     45504.53     45504.53    2190.9446    2190.9446 
   15000   -58434.811   -58434.811   -58694.457   -58694.457    251.11978    251.11978    45525.865    45525.865    569.38102    569.38102 
Loop time of 62.3483 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.319 hours/ns, 16.039 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    | 61.636     | 61.636     | 61.636     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058198   | 0.058198   | 0.058198   |   0.0 |  0.09
Output  | 0.00012485 | 0.00012485 | 0.00012485 |   0.0 |  0.00
Modify  | 0.58417    | 0.58417    | 0.58417    |   0.0 |  0.94
Other   |            | 0.06982    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.817263965397, Press = 0.396006125894559
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58434.811   -58434.811   -58694.457   -58694.457    251.11978    251.11978    45525.865    45525.865    569.38102    569.38102 
   16000   -58435.456   -58435.456   -58696.611   -58696.611    252.57939    252.57939    45551.093    45551.093   -1940.9779   -1940.9779 
Loop time of 62.3236 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.312 hours/ns, 16.045 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    | 61.613     | 61.613     | 61.613     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058267   | 0.058267   | 0.058267   |   0.0 |  0.09
Output  | 0.00012391 | 0.00012391 | 0.00012391 |   0.0 |  0.00
Modify  | 0.58253    | 0.58253    | 0.58253    |   0.0 |  0.93
Other   |            | 0.06941    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.808939144343, Press = -2.29408455371521
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58435.456   -58435.456   -58696.611   -58696.611    252.57939    252.57939    45551.093    45551.093   -1940.9779   -1940.9779 
   17000   -58435.088   -58435.088   -58694.088   -58694.088    250.49547    250.49547    45542.554    45542.554   -900.26674   -900.26674 
Loop time of 62.3011 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.306 hours/ns, 16.051 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    | 61.588     | 61.588     | 61.588     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058385   | 0.058385   | 0.058385   |   0.0 |  0.09
Output  | 9.1782e-05 | 9.1782e-05 | 9.1782e-05 |   0.0 |  0.00
Modify  | 0.58542    | 0.58542    | 0.58542    |   0.0 |  0.94
Other   |            | 0.06951    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.894413158418, Press = -6.84210557465882
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58435.088   -58435.088   -58694.088   -58694.088    250.49547    250.49547    45542.554    45542.554   -900.26674   -900.26674 
   18000   -58427.618   -58427.618   -58692.926   -58692.926    256.59553    256.59553    45508.382    45508.382    2405.7729    2405.7729 
Loop time of 62.2011 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.389 ns/day, 17.278 hours/ns, 16.077 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    | 61.49      | 61.49      | 61.49      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05843    | 0.05843    | 0.05843    |   0.0 |  0.09
Output  | 0.00012134 | 0.00012134 | 0.00012134 |   0.0 |  0.00
Modify  | 0.58311    | 0.58311    | 0.58311    |   0.0 |  0.94
Other   |            | 0.06907    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 252.965676562295, Press = -5.31662524054401
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58427.618   -58427.618   -58692.926   -58692.926    256.59553    256.59553    45508.382    45508.382    2405.7729    2405.7729 
   19000   -58439.107   -58439.107   -58697.831   -58697.831    250.22793    250.22793    45496.696    45496.696    3170.3628    3170.3628 
Loop time of 62.2812 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.300 hours/ns, 16.056 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    | 61.569     | 61.569     | 61.569     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058489   | 0.058489   | 0.058489   |   0.0 |  0.09
Output  | 0.000129   | 0.000129   | 0.000129   |   0.0 |  0.00
Modify  | 0.58336    | 0.58336    | 0.58336    |   0.0 |  0.94
Other   |            | 0.06973    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.022639303604, Press = 1.96911093880766
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58439.107   -58439.107   -58697.831   -58697.831    250.22793    250.22793    45496.696    45496.696    3170.3628    3170.3628 
   20000   -58432.999   -58432.999   -58699.075   -58699.075    257.33857    257.33857    45546.416    45546.416   -1446.1968   -1446.1968 
Loop time of 62.3798 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.385 ns/day, 17.328 hours/ns, 16.031 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    | 61.666     | 61.666     | 61.666     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058456   | 0.058456   | 0.058456   |   0.0 |  0.09
Output  | 0.00013075 | 0.00013075 | 0.00013075 |   0.0 |  0.00
Modify  | 0.58485    | 0.58485    | 0.58485    |   0.0 |  0.94
Other   |            | 0.07007    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.018868800775, Press = 0.67856114728454
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58432.999   -58432.999   -58699.075   -58699.075    257.33857    257.33857    45546.416    45546.416   -1446.1968   -1446.1968 
   21000   -58439.037   -58439.037   -58699.617   -58699.617    252.02274    252.02274    45541.427    45541.427   -1015.3462   -1015.3462 
Loop time of 62.2384 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.288 hours/ns, 16.067 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    | 61.527     | 61.527     | 61.527     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058537   | 0.058537   | 0.058537   |   0.0 |  0.09
Output  | 0.00012128 | 0.00012128 | 0.00012128 |   0.0 |  0.00
Modify  | 0.58327    | 0.58327    | 0.58327    |   0.0 |  0.94
Other   |            | 0.069      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.039674161865, Press = -3.04313906613425
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58439.037   -58439.037   -58699.617   -58699.617    252.02274    252.02274    45541.427    45541.427   -1015.3462   -1015.3462 
   22000   -58433.531   -58433.531   -58696.077   -58696.077    253.92486    253.92486    45528.848    45528.848    279.90348    279.90348 
Loop time of 62.2492 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.291 hours/ns, 16.064 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    | 61.539     | 61.539     | 61.539     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058373   | 0.058373   | 0.058373   |   0.0 |  0.09
Output  | 9.23e-05   | 9.23e-05   | 9.23e-05   |   0.0 |  0.00
Modify  | 0.58226    | 0.58226    | 0.58226    |   0.0 |  0.94
Other   |            | 0.06919    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.08791075261, Press = -3.46872151101424
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58433.531   -58433.531   -58696.077   -58696.077    253.92486    253.92486    45528.848    45528.848    279.90348    279.90348 
   23000   -58437.517   -58437.517   -58696.847   -58696.847    250.81416    250.81416    45513.298    45513.298    1612.1858    1612.1858 
Loop time of 62.2291 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.286 hours/ns, 16.070 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    | 61.518     | 61.518     | 61.518     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05822    | 0.05822    | 0.05822    |   0.0 |  0.09
Output  | 0.00012399 | 0.00012399 | 0.00012399 |   0.0 |  0.00
Modify  | 0.58345    | 0.58345    | 0.58345    |   0.0 |  0.94
Other   |            | 0.06927    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.132489843148, Press = -1.76237858809163
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58437.517   -58437.517   -58696.847   -58696.847    250.81416    250.81416    45513.298    45513.298    1612.1858    1612.1858 
   24000    -58430.32    -58430.32   -58693.815   -58693.815    254.84326    254.84326    45528.635    45528.635      351.507      351.507 
Loop time of 62.2312 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.286 hours/ns, 16.069 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    | 61.52      | 61.52      | 61.52      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058259   | 0.058259   | 0.058259   |   0.0 |  0.09
Output  | 0.00012279 | 0.00012279 | 0.00012279 |   0.0 |  0.00
Modify  | 0.58357    | 0.58357    | 0.58357    |   0.0 |  0.94
Other   |            | 0.06924    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.167335254406, Press = 1.57243562369737
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58430.32    -58430.32   -58693.815   -58693.815    254.84326    254.84326    45528.635    45528.635      351.507      351.507 
   25000    -58437.93    -58437.93   -58696.384   -58696.384    249.96679    249.96679    45567.221    45567.221   -3285.8628   -3285.8628 
Loop time of 62.2834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.301 hours/ns, 16.056 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    | 61.573     | 61.573     | 61.573     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058114   | 0.058114   | 0.058114   |   0.0 |  0.09
Output  | 0.0001206  | 0.0001206  | 0.0001206  |   0.0 |  0.00
Modify  | 0.58242    | 0.58242    | 0.58242    |   0.0 |  0.94
Other   |            | 0.06924    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.178546084699, Press = -0.970295387463297
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -58437.93    -58437.93   -58696.384   -58696.384    249.96679    249.96679    45567.221    45567.221   -3285.8628   -3285.8628 
   26000   -58434.411   -58434.411   -58699.917   -58699.917    256.78738    256.78738    45545.409    45545.409   -1326.4445   -1326.4445 
Loop time of 62.234 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.287 hours/ns, 16.068 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    | 61.525     | 61.525     | 61.525     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058548   | 0.058548   | 0.058548   |   0.0 |  0.09
Output  | 0.00012552 | 0.00012552 | 0.00012552 |   0.0 |  0.00
Modify  | 0.58166    | 0.58166    | 0.58166    |   0.0 |  0.93
Other   |            | 0.06873    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.173227885202, Press = -4.29806514776284
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58434.411   -58434.411   -58699.917   -58699.917    256.78738    256.78738    45545.409    45545.409   -1326.4445   -1326.4445 
   27000   -58440.709   -58440.709   -58699.733   -58699.733    250.51871    250.51871    45515.314    45515.314    1384.8897    1384.8897 
Loop time of 62.2794 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.300 hours/ns, 16.057 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    | 61.568     | 61.568     | 61.568     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058891   | 0.058891   | 0.058891   |   0.0 |  0.09
Output  | 0.00012515 | 0.00012515 | 0.00012515 |   0.0 |  0.00
Modify  | 0.5831     | 0.5831     | 0.5831     |   0.0 |  0.94
Other   |            | 0.06925    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.158677070924, Press = -2.69014093554091
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58440.709   -58440.709   -58699.733   -58699.733    250.51871    250.51871    45515.314    45515.314    1384.8897    1384.8897 
   28000   -58433.784   -58433.784   -58698.532   -58698.532    256.05525    256.05525    45517.706    45517.706    1289.4763    1289.4763 
Loop time of 62.3259 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.386 ns/day, 17.313 hours/ns, 16.045 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    | 61.615     | 61.615     | 61.615     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058342   | 0.058342   | 0.058342   |   0.0 |  0.09
Output  | 0.00012308 | 0.00012308 | 0.00012308 |   0.0 |  0.00
Modify  | 0.58328    | 0.58328    | 0.58328    |   0.0 |  0.94
Other   |            | 0.06941    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.127053711489, Press = -0.670158717761676
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58433.784   -58433.784   -58698.532   -58698.532    256.05525    256.05525    45517.706    45517.706    1289.4763    1289.4763 
   29000   -58436.803   -58436.803   -58697.476   -58697.476    252.11248    252.11248    45536.648    45536.648   -562.58934   -562.58934 
Loop time of 62.4638 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.383 ns/day, 17.351 hours/ns, 16.009 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    | 61.751     | 61.751     | 61.751     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058396   | 0.058396   | 0.058396   |   0.0 |  0.09
Output  | 9.9828e-05 | 9.9828e-05 | 9.9828e-05 |   0.0 |  0.00
Modify  | 0.58427    | 0.58427    | 0.58427    |   0.0 |  0.94
Other   |            | 0.06967    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.077993419537, Press = -0.440068593521997
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58436.803   -58436.803   -58697.476   -58697.476    252.11248    252.11248    45536.648    45536.648   -562.58934   -562.58934 
   30000   -58439.995   -58439.995   -58698.332   -58698.332    249.85374    249.85374    45545.243    45545.243   -1454.0968   -1454.0968 
Loop time of 62.5587 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.381 ns/day, 17.377 hours/ns, 15.985 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    | 61.844     | 61.844     | 61.844     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058602   | 0.058602   | 0.058602   |   0.0 |  0.09
Output  | 0.00014493 | 0.00014493 | 0.00014493 |   0.0 |  0.00
Modify  | 0.58592    | 0.58592    | 0.58592    |   0.0 |  0.94
Other   |            | 0.0703     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.067492832905, Press = -1.79764476732861
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58439.995   -58439.995   -58698.332   -58698.332    249.85374    249.85374    45545.243    45545.243   -1454.0968   -1454.0968 
   31000   -58435.369   -58435.369   -58697.503   -58697.503    253.52644    253.52644    45535.208    45535.208   -409.72211   -409.72211 
Loop time of 62.2124 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.389 ns/day, 17.281 hours/ns, 16.074 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    | 61.505     | 61.505     | 61.505     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057586   | 0.057586   | 0.057586   |   0.0 |  0.09
Output  | 0.00012046 | 0.00012046 | 0.00012046 |   0.0 |  0.00
Modify  | 0.58017    | 0.58017    | 0.58017    |   0.0 |  0.93
Other   |            | 0.06914    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.095459914678, Press = -3.82154107098902
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58435.369   -58435.369   -58697.503   -58697.503    253.52644    253.52644    45535.208    45535.208   -409.72211   -409.72211 
   32000   -58430.114   -58430.114   -58693.222   -58693.222    254.46877    254.46877    45493.501    45493.501    3754.0568    3754.0568 
Loop time of 62.2236 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.389 ns/day, 17.284 hours/ns, 16.071 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    | 61.513     | 61.513     | 61.513     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058478   | 0.058478   | 0.058478   |   0.0 |  0.09
Output  | 0.0001324  | 0.0001324  | 0.0001324  |   0.0 |  0.00
Modify  | 0.58303    | 0.58303    | 0.58303    |   0.0 |  0.94
Other   |            | 0.0693     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.12070384538, Press = -2.09430334827544
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58430.114   -58430.114   -58693.222   -58693.222    254.46877    254.46877    45493.501    45493.501    3754.0568    3754.0568 
   33000   -58438.007   -58438.007   -58699.354   -58699.354    252.76563    252.76563    45513.864    45513.864    1557.8958    1557.8958 
Loop time of 62.2635 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.295 hours/ns, 16.061 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    | 61.552     | 61.552     | 61.552     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058348   | 0.058348   | 0.058348   |   0.0 |  0.09
Output  | 9.2492e-05 | 9.2492e-05 | 9.2492e-05 |   0.0 |  0.00
Modify  | 0.58354    | 0.58354    | 0.58354    |   0.0 |  0.94
Other   |            | 0.06939    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.155482745016, Press = 0.760309311686933
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58438.007   -58438.007   -58699.354   -58699.354    252.76563    252.76563    45513.864    45513.864    1557.8958    1557.8958 
   34000   -58442.242   -58442.242   -58697.565   -58697.565    246.93836    246.93836    45539.812    45539.812   -924.69854   -924.69854 
Loop time of 62.2572 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.294 hours/ns, 16.062 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    | 61.546     | 61.546     | 61.546     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058309   | 0.058309   | 0.058309   |   0.0 |  0.09
Output  | 0.00012206 | 0.00012206 | 0.00012206 |   0.0 |  0.00
Modify  | 0.58293    | 0.58293    | 0.58293    |   0.0 |  0.94
Other   |            | 0.06937    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.159660592123, Press = -0.637337873074768
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58442.242   -58442.242   -58697.565   -58697.565    246.93836    246.93836    45539.812    45539.812   -924.69854   -924.69854 
   35000   -58434.522   -58434.522   -58696.326   -58696.326     253.2073     253.2073    45542.261    45542.261   -913.75911   -913.75911 
Loop time of 62.2956 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.387 ns/day, 17.304 hours/ns, 16.053 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    | 61.582     | 61.582     | 61.582     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058432   | 0.058432   | 0.058432   |   0.0 |  0.09
Output  | 0.00010142 | 0.00010142 | 0.00010142 |   0.0 |  0.00
Modify  | 0.58553    | 0.58553    | 0.58553    |   0.0 |  0.94
Other   |            | 0.06969    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.130258005251, Press = -1.7948896819273
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58434.522   -58434.522   -58696.326   -58696.326     253.2073     253.2073    45542.261    45542.261   -913.75911   -913.75911 
   36000   -58441.427   -58441.427    -58700.64    -58700.64    250.70101    250.70101    45522.433    45522.433     513.5027     513.5027 
Loop time of 62.225 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.389 ns/day, 17.285 hours/ns, 16.071 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    | 61.515     | 61.515     | 61.515     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058288   | 0.058288   | 0.058288   |   0.0 |  0.09
Output  | 0.00012112 | 0.00012112 | 0.00012112 |   0.0 |  0.00
Modify  | 0.58239    | 0.58239    | 0.58239    |   0.0 |  0.94
Other   |            | 0.06965    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.094054869185, Press = -2.05600502269535
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58441.427   -58441.427    -58700.64    -58700.64    250.70101    250.70101    45522.433    45522.433     513.5027     513.5027 
   37000    -58438.32    -58438.32   -58699.847   -58699.847    252.93891    252.93891    45512.014    45512.014    1603.5727    1603.5727 
Loop time of 61.9389 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.205 hours/ns, 16.145 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    | 61.233     | 61.233     | 61.233     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057671   | 0.057671   | 0.057671   |   0.0 |  0.09
Output  | 9.7716e-05 | 9.7716e-05 | 9.7716e-05 |   0.0 |  0.00
Modify  | 0.57858    | 0.57858    | 0.57858    |   0.0 |  0.93
Other   |            | 0.06915    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.094063524218, Press = -0.878216362955929
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -58438.32    -58438.32   -58699.847   -58699.847    252.93891    252.93891    45512.014    45512.014    1603.5727    1603.5727 
   38000   -58438.909   -58438.909   -58698.804   -58698.804    251.36085    251.36085    45529.331    45529.331    34.043608    34.043608 
Loop time of 61.9377 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.205 hours/ns, 16.145 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    | 61.233     | 61.233     | 61.233     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057885   | 0.057885   | 0.057885   |   0.0 |  0.09
Output  | 0.00013127 | 0.00013127 | 0.00013127 |   0.0 |  0.00
Modify  | 0.57865    | 0.57865    | 0.57865    |   0.0 |  0.93
Other   |            | 0.0684     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.083795438586, Press = 0.519372198849402
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58438.909   -58438.909   -58698.804   -58698.804    251.36085    251.36085    45529.331    45529.331    34.043608    34.043608 
   39000   -58437.392   -58437.392   -58697.205   -58697.205    251.28157    251.28157    45573.433    45573.433   -3975.7044   -3975.7044 
Loop time of 61.9778 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.394 ns/day, 17.216 hours/ns, 16.135 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    | 61.273     | 61.273     | 61.273     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057871   | 0.057871   | 0.057871   |   0.0 |  0.09
Output  | 0.0001269  | 0.0001269  | 0.0001269  |   0.0 |  0.00
Modify  | 0.57777    | 0.57777    | 0.57777    |   0.0 |  0.93
Other   |            | 0.06884    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.108528155085, Press = -0.942858324908702
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58437.392   -58437.392   -58697.205   -58697.205    251.28157    251.28157    45573.433    45573.433   -3975.7044   -3975.7044 
   40000   -58431.911   -58431.911   -58695.035   -58695.035    254.48362    254.48362    45546.477    45546.477   -1106.9358   -1106.9358 
Loop time of 61.9541 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.209 hours/ns, 16.141 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    | 61.25      | 61.25      | 61.25      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057833   | 0.057833   | 0.057833   |   0.0 |  0.09
Output  | 9.9883e-05 | 9.9883e-05 | 9.9883e-05 |   0.0 |  0.00
Modify  | 0.57767    | 0.57767    | 0.57767    |   0.0 |  0.93
Other   |            | 0.06851    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.126336063436, Press = -3.03468839210438
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58431.911   -58431.911   -58695.035   -58695.035    254.48362    254.48362    45546.477    45546.477   -1106.9358   -1106.9358 
   41000   -58440.418   -58440.418   -58699.912   -58699.912    250.97243    250.97243    45518.251    45518.251    1046.7457    1046.7457 
Loop time of 61.9567 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.210 hours/ns, 16.140 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    | 61.25      | 61.25      | 61.25      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057973   | 0.057973   | 0.057973   |   0.0 |  0.09
Output  | 0.00012015 | 0.00012015 | 0.00012015 |   0.0 |  0.00
Modify  | 0.57903    | 0.57903    | 0.57903    |   0.0 |  0.93
Other   |            | 0.06915    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.122394465401, Press = -1.46769985612062
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58440.418   -58440.418   -58699.912   -58699.912    250.97243    250.97243    45518.251    45518.251    1046.7457    1046.7457 
   42000   -58433.877   -58433.877    -58698.29    -58698.29    255.73028    255.73028    45523.187    45523.187    852.85675    852.85675 
Loop time of 61.9394 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.205 hours/ns, 16.145 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    | 61.235     | 61.235     | 61.235     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057784   | 0.057784   | 0.057784   |   0.0 |  0.09
Output  | 0.0001024  | 0.0001024  | 0.0001024  |   0.0 |  0.00
Modify  | 0.57797    | 0.57797    | 0.57797    |   0.0 |  0.93
Other   |            | 0.0689     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.102536818755, Press = -0.527464316924948
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58433.877   -58433.877    -58698.29    -58698.29    255.73028    255.73028    45523.187    45523.187    852.85675    852.85675 
   43000    -58435.54    -58435.54   -58695.735   -58695.735    251.65064    251.65064    45542.306    45542.306   -906.06274   -906.06274 
Loop time of 62.0701 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.392 ns/day, 17.242 hours/ns, 16.111 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    | 61.361     | 61.361     | 61.361     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058114   | 0.058114   | 0.058114   |   0.0 |  0.09
Output  | 0.00014501 | 0.00014501 | 0.00014501 |   0.0 |  0.00
Modify  | 0.58073    | 0.58073    | 0.58073    |   0.0 |  0.94
Other   |            | 0.0697     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.097626914458, Press = -0.329884909400526
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -58435.54    -58435.54   -58695.735   -58695.735    251.65064    251.65064    45542.306    45542.306   -906.06274   -906.06274 
   44000   -58434.954   -58434.954   -58696.898   -58696.898    253.34229    253.34229    45562.298    45562.298   -2868.3142   -2868.3142 
Loop time of 62.0262 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.393 ns/day, 17.230 hours/ns, 16.122 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    | 61.32      | 61.32      | 61.32      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057891   | 0.057891   | 0.057891   |   0.0 |  0.09
Output  | 9.165e-05  | 9.165e-05  | 9.165e-05  |   0.0 |  0.00
Modify  | 0.57917    | 0.57917    | 0.57917    |   0.0 |  0.93
Other   |            | 0.06935    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.107002970261, Press = -2.08615517444566
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58434.954   -58434.954   -58696.898   -58696.898    253.34229    253.34229    45562.298    45562.298   -2868.3142   -2868.3142 
   45000   -58432.924   -58432.924   -58694.639   -58694.639    253.12081    253.12081    45519.249    45519.249    1242.7927    1242.7927 
Loop time of 61.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.395 ns/day, 17.208 hours/ns, 16.143 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    | 61.243     | 61.243     | 61.243     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058154   | 0.058154   | 0.058154   |   0.0 |  0.09
Output  | 0.00012874 | 0.00012874 | 0.00012874 |   0.0 |  0.00
Modify  | 0.57771    | 0.57771    | 0.57771    |   0.0 |  0.93
Other   |            | 0.06939    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.11176342978, Press = -2.9243693201544
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -58432.924   -58432.924   -58694.639   -58694.639    253.12081    253.12081    45519.249    45519.249    1242.7927    1242.7927 
   46000   -58435.185   -58435.185    -58698.68    -58698.68    254.84242    254.84242    45497.295    45497.295    3216.8394    3216.8394 
Loop time of 61.5279 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.404 ns/day, 17.091 hours/ns, 16.253 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    | 60.827     | 60.827     | 60.827     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057577   | 0.057577   | 0.057577   |   0.0 |  0.09
Output  | 0.00012035 | 0.00012035 | 0.00012035 |   0.0 |  0.00
Modify  | 0.57487    | 0.57487    | 0.57487    |   0.0 |  0.93
Other   |            | 0.06856    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.128226111864, Press = -0.527982905926899
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -58435.185   -58435.185    -58698.68    -58698.68    254.84242    254.84242    45497.295    45497.295    3216.8394    3216.8394 
   47000   -58436.408   -58436.408   -58698.197   -58698.197    253.19201    253.19201    45528.432    45528.432    243.13469    243.13469 
Loop time of 61.4935 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.405 ns/day, 17.082 hours/ns, 16.262 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    | 60.791     | 60.791     | 60.791     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057873   | 0.057873   | 0.057873   |   0.0 |  0.09
Output  | 0.00010052 | 0.00010052 | 0.00010052 |   0.0 |  0.00
Modify  | 0.57561    | 0.57561    | 0.57561    |   0.0 |  0.94
Other   |            | 0.06855    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.121510993082, Press = 0.470139458804192
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -58436.408   -58436.408   -58698.197   -58698.197    253.19201    253.19201    45528.432    45528.432    243.13469    243.13469 
   48000   -58433.092   -58433.092   -58695.623   -58695.623    253.91054    253.91054    45552.749    45552.749   -1786.1554   -1786.1554 
Loop time of 61.6056 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.402 ns/day, 17.113 hours/ns, 16.232 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    | 60.903     | 60.903     | 60.903     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058112   | 0.058112   | 0.058112   |   0.0 |  0.09
Output  | 0.00013278 | 0.00013278 | 0.00013278 |   0.0 |  0.00
Modify  | 0.57607    | 0.57607    | 0.57607    |   0.0 |  0.94
Other   |            | 0.06802    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.124891754105, Press = -0.669067579500081
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -58433.092   -58433.092   -58695.623   -58695.623    253.91054    253.91054    45552.749    45552.749   -1786.1554   -1786.1554 
   49000   -58438.243   -58438.243   -58699.219   -58699.219    252.40649    252.40649    45539.987    45539.987   -934.01899   -934.01899 
Loop time of 61.6243 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.402 ns/day, 17.118 hours/ns, 16.227 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    | 60.92      | 60.92      | 60.92      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0578     | 0.0578     | 0.0578     |   0.0 |  0.09
Output  | 0.00012209 | 0.00012209 | 0.00012209 |   0.0 |  0.00
Modify  | 0.57765    | 0.57765    | 0.57765    |   0.0 |  0.94
Other   |            | 0.06865    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.113643125399, Press = -1.67551879969965
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -58438.243   -58438.243   -58699.219   -58699.219    252.40649    252.40649    45539.987    45539.987   -934.01899   -934.01899 
   50000   -58435.868   -58435.868   -58695.829   -58695.829    251.42479    251.42479    45512.308    45512.308    1887.6906    1887.6906 
Loop time of 61.1863 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.412 ns/day, 16.996 hours/ns, 16.344 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    | 60.484     | 60.484     | 60.484     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057819   | 0.057819   | 0.057819   |   0.0 |  0.09
Output  | 9.2436e-05 | 9.2436e-05 | 9.2436e-05 |   0.0 |  0.00
Modify  | 0.57628    | 0.57628    | 0.57628    |   0.0 |  0.94
Other   |            | 0.06781    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.112489913305, Press = -1.49003369331276
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -58435.868   -58435.868   -58695.829   -58695.829    251.42479    251.42479    45512.308    45512.308    1887.6906    1887.6906 
   51000   -58436.755   -58436.755   -58698.224   -58698.224     252.8834     252.8834    45494.114    45494.114    3430.9151    3430.9151 
Loop time of 61.817 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.398 ns/day, 17.171 hours/ns, 16.177 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    | 61.114     | 61.114     | 61.114     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057578   | 0.057578   | 0.057578   |   0.0 |  0.09
Output  | 0.0001311  | 0.0001311  | 0.0001311  |   0.0 |  0.00
Modify  | 0.57644    | 0.57644    | 0.57644    |   0.0 |  0.93
Other   |            | 0.06853    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.099440560792, Press = 0.481818085660255
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -58436.755   -58436.755   -58698.224   -58698.224     252.8834     252.8834    45494.114    45494.114    3430.9151    3430.9151 
   52000   -58438.613   -58438.613   -58697.579   -58697.579    250.46199    250.46199    45545.596    45545.596   -1385.5613   -1385.5613 
Loop time of 61.6896 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.401 ns/day, 17.136 hours/ns, 16.210 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    | 60.987     | 60.987     | 60.987     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057759   | 0.057759   | 0.057759   |   0.0 |  0.09
Output  | 0.00012224 | 0.00012224 | 0.00012224 |   0.0 |  0.00
Modify  | 0.57631    | 0.57631    | 0.57631    |   0.0 |  0.93
Other   |            | 0.06842    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.09133149289, Press = 0.726944692172259
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -58438.613   -58438.613   -58697.579   -58697.579    250.46199    250.46199    45545.596    45545.596   -1385.5613   -1385.5613 
   53000   -58436.302   -58436.302   -58698.694   -58698.694    253.77572    253.77572    45548.629    45548.629   -1660.9646   -1660.9646 
Loop time of 61.4708 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.406 ns/day, 17.075 hours/ns, 16.268 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    | 60.769     | 60.769     | 60.769     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0577     | 0.0577     | 0.0577     |   0.0 |  0.09
Output  | 9.1261e-05 | 9.1261e-05 | 9.1261e-05 |   0.0 |  0.00
Modify  | 0.57617    | 0.57617    | 0.57617    |   0.0 |  0.94
Other   |            | 0.0682     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.070389506057, Press = -0.963314016315706
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -58436.302   -58436.302   -58698.694   -58698.694    253.77572    253.77572    45548.629    45548.629   -1660.9646   -1660.9646 
   54000   -58438.563   -58438.563   -58698.875   -58698.875    251.76466    251.76466    45531.221    45531.221   -98.758761   -98.758761 
Loop time of 61.4286 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.407 ns/day, 17.064 hours/ns, 16.279 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    | 60.728     | 60.728     | 60.728     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057475   | 0.057475   | 0.057475   |   0.0 |  0.09
Output  | 0.00012388 | 0.00012388 | 0.00012388 |   0.0 |  0.00
Modify  | 0.57503    | 0.57503    | 0.57503    |   0.0 |  0.94
Other   |            | 0.06796    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.067959342032, Press = -1.28468459530709
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -58438.563   -58438.563   -58698.875   -58698.875    251.76466    251.76466    45531.221    45531.221   -98.758761   -98.758761 
   55000   -58435.761   -58435.761   -58698.716   -58698.716    254.31945    254.31945    45516.722    45516.722    1411.1552    1411.1552 
Loop time of 61.5246 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.404 ns/day, 17.090 hours/ns, 16.254 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    | 60.82      | 60.82      | 60.82      |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057931   | 0.057931   | 0.057931   |   0.0 |  0.09
Output  | 9.1085e-05 | 9.1085e-05 | 9.1085e-05 |   0.0 |  0.00
Modify  | 0.57858    | 0.57858    | 0.57858    |   0.0 |  0.94
Other   |            | 0.06839    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.058298726886, Press = -0.799176252761142
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -58435.761   -58435.761   -58698.716   -58698.716    254.31945    254.31945    45516.722    45516.722    1411.1552    1411.1552 
   56000    -58437.56    -58437.56   -58698.786   -58698.786     252.6479     252.6479    45520.136    45520.136    944.61056    944.61056 
Loop time of 61.4074 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.407 ns/day, 17.058 hours/ns, 16.285 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    | 60.705     | 60.705     | 60.705     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057691   | 0.057691   | 0.057691   |   0.0 |  0.09
Output  | 0.00011888 | 0.00011888 | 0.00011888 |   0.0 |  0.00
Modify  | 0.57644    | 0.57644    | 0.57644    |   0.0 |  0.94
Other   |            | 0.06868    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45531.2712850791

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0