# 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 3.620000052452088*${_u_distance}
variable latticeconst_converted equal 3.620000052452088*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000005245209
Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001
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 (36.200001 36.200001 36.200001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9300620595    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9300620595*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9300620595 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_803527979660_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15     47437.93     47437.93    3877.5224    3877.5224 
    1000   -13803.218   -13803.218   -13975.788   -13975.788    333.84902    333.84902     48053.48     48053.48    2634.8895    2634.8895 
Loop time of 64.0995 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.805 hours/ns, 15.601 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.111     | 63.111     | 63.111     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20188    | 0.20188    | 0.20188    |   0.0 |  0.31
Output  | 0.00022095 | 0.00022095 | 0.00022095 |   0.0 |  0.00
Modify  | 0.68354    | 0.68354    | 0.68354    |   0.0 |  1.07
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13803.218   -13803.218   -13975.788   -13975.788    333.84902    333.84902     48053.48     48053.48    2634.8895    2634.8895 
    2000   -13817.674   -13817.674    -13988.49    -13988.49    330.45576    330.45576    48095.164    48095.164    -255.6166    -255.6166 
Loop time of 62.5351 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.371 hours/ns, 15.991 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.574     | 61.574     | 61.574     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19448    | 0.19448    | 0.19448    |   0.0 |  0.31
Output  | 0.00031734 | 0.00031734 | 0.00031734 |   0.0 |  0.00
Modify  | 0.66199    | 0.66199    | 0.66199    |   0.0 |  1.06
Other   |            | 0.1043     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671938.0 ave      671938 max      671938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671938
Ave neighs/atom = 167.98450
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13817.674   -13817.674    -13988.49    -13988.49    330.45576    330.45576    48095.164    48095.164    -255.6166    -255.6166 
    3000   -13808.311   -13808.311   -13983.629   -13983.629    339.16344    339.16344    48153.617    48153.617   -1177.0934   -1177.0934 
Loop time of 63.0413 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.511 hours/ns, 15.863 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.069     | 62.069     | 62.069     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19753    | 0.19753    | 0.19753    |   0.0 |  0.31
Output  | 0.00020805 | 0.00020805 | 0.00020805 |   0.0 |  0.00
Modify  | 0.67061    | 0.67061    | 0.67061    |   0.0 |  1.06
Other   |            | 0.1041     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672156.0 ave      672156 max      672156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672156
Ave neighs/atom = 168.03900
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13808.311   -13808.311   -13983.629   -13983.629    339.16344    339.16344    48153.617    48153.617   -1177.0934   -1177.0934 
    4000   -13818.276   -13818.276   -13986.869   -13986.869    326.15536    326.15536    48101.232    48101.232   -145.47628   -145.47628 
Loop time of 63.3308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.344     | 62.344     | 62.344     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19923    | 0.19923    | 0.19923    |   0.0 |  0.31
Output  | 0.00021435 | 0.00021435 | 0.00021435 |   0.0 |  0.00
Modify  | 0.68379    | 0.68379    | 0.68379    |   0.0 |  1.08
Other   |            | 0.1039     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      670448.0 ave      670448 max      670448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670448
Ave neighs/atom = 167.61200
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13818.276   -13818.276   -13986.869   -13986.869    326.15536    326.15536    48101.232    48101.232   -145.47628   -145.47628 
    5000   -13809.383   -13809.383   -13982.607   -13982.607    335.11431    335.11431     48133.22     48133.22   -487.70279   -487.70279 
Loop time of 63.5146 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.643 hours/ns, 15.744 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.527     | 62.527     | 62.527     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19822    | 0.19822    | 0.19822    |   0.0 |  0.31
Output  | 0.00017657 | 0.00017657 | 0.00017657 |   0.0 |  0.00
Modify  | 0.68524    | 0.68524    | 0.68524    |   0.0 |  1.08
Other   |            | 0.1039     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672246.0 ave      672246 max      672246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672246
Ave neighs/atom = 168.06150
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 = 339.510976088664, Press = -875.432485955913
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13809.383   -13809.383   -13982.607   -13982.607    335.11431    335.11431     48133.22     48133.22   -487.70279   -487.70279 
    6000   -13813.756   -13813.756   -13986.633   -13986.633    334.44221    334.44221    48081.666    48081.666    350.04794    350.04794 
Loop time of 63.0516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.514 hours/ns, 15.860 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.056     | 62.056     | 62.056     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19731    | 0.19731    | 0.19731    |   0.0 |  0.31
Output  | 0.00017954 | 0.00017954 | 0.00017954 |   0.0 |  0.00
Modify  | 0.69383    | 0.69383    | 0.69383    |   0.0 |  1.10
Other   |            | 0.1045     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671394.0 ave      671394 max      671394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671394
Ave neighs/atom = 167.84850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.036825916462, Press = -64.8105852523253
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13813.756   -13813.756   -13986.633   -13986.633    334.44221    334.44221    48081.666    48081.666    350.04794    350.04794 
    7000   -13813.138   -13813.138   -13986.768   -13986.768    335.89945    335.89945    47993.865    47993.865    2876.4213    2876.4213 
Loop time of 63.6933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.693 hours/ns, 15.700 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.679     | 62.679     | 62.679     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19791    | 0.19791    | 0.19791    |   0.0 |  0.31
Output  | 0.00027493 | 0.00027493 | 0.00027493 |   0.0 |  0.00
Modify  | 0.71081    | 0.71081    | 0.71081    |   0.0 |  1.12
Other   |            | 0.1053     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672512.0 ave      672512 max      672512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672512
Ave neighs/atom = 168.12800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.368105444446, Press = -21.4670576765986
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13813.138   -13813.138   -13986.768   -13986.768    335.89945    335.89945    47993.865    47993.865    2876.4213    2876.4213 
    8000   -13812.593   -13812.593   -13987.138   -13987.138    337.66904    337.66904    48058.897    48058.897    1101.3664    1101.3664 
Loop time of 63.5135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.643 hours/ns, 15.745 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.511     | 62.511     | 62.511     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1979     | 0.1979     | 0.1979     |   0.0 |  0.31
Output  | 0.00017498 | 0.00017498 | 0.00017498 |   0.0 |  0.00
Modify  | 0.70014    | 0.70014    | 0.70014    |   0.0 |  1.10
Other   |            | 0.1046     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      674686.0 ave      674686 max      674686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674686
Ave neighs/atom = 168.67150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.147314553079, Press = -9.19693882833863
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13812.593   -13812.593   -13987.138   -13987.138    337.66904    337.66904    48058.897    48058.897    1101.3664    1101.3664 
    9000    -13814.15    -13814.15   -13985.712   -13985.712    331.89873    331.89873    48105.667    48105.667   -230.97831   -230.97831 
Loop time of 62.9433 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.484 hours/ns, 15.887 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.951     | 61.951     | 61.951     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19513    | 0.19513    | 0.19513    |   0.0 |  0.31
Output  | 0.0001803  | 0.0001803  | 0.0001803  |   0.0 |  0.00
Modify  | 0.69354    | 0.69354    | 0.69354    |   0.0 |  1.10
Other   |            | 0.1032     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672356.0 ave      672356 max      672356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672356
Ave neighs/atom = 168.08900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.664480961031, Press = -12.143102324983
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13814.15    -13814.15   -13985.712   -13985.712    331.89873    331.89873    48105.667    48105.667   -230.97831   -230.97831 
   10000   -13808.653   -13808.653   -13983.223   -13983.223    337.71668    337.71668    48139.405    48139.405   -793.13083   -793.13083 
Loop time of 62.6821 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.412 hours/ns, 15.954 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.692     | 61.692     | 61.692     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19564    | 0.19564    | 0.19564    |   0.0 |  0.31
Output  | 0.00024085 | 0.00024085 | 0.00024085 |   0.0 |  0.00
Modify  | 0.6901     | 0.6901     | 0.6901     |   0.0 |  1.10
Other   |            | 0.104      |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671790.0 ave      671790 max      671790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671790
Ave neighs/atom = 167.94750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.67323962109, Press = -12.1881916099487
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13808.653   -13808.653   -13983.223   -13983.223    337.71668    337.71668    48139.405    48139.405   -793.13083   -793.13083 
   11000   -13820.349   -13820.349   -13987.065   -13987.065    322.52287    322.52287    48088.986    48088.986   -64.870886   -64.870886 
Loop time of 63.2628 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.573 hours/ns, 15.807 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.269     | 62.269     | 62.269     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19583    | 0.19583    | 0.19583    |   0.0 |  0.31
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.69388    | 0.69388    | 0.69388    |   0.0 |  1.10
Other   |            | 0.1042     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      670596.0 ave      670596 max      670596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670596
Ave neighs/atom = 167.64900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.477347864791, Press = -16.8989926195454
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13820.349   -13820.349   -13987.065   -13987.065    322.52287    322.52287    48088.986    48088.986   -64.870886   -64.870886 
   12000   -13811.196   -13811.196   -13986.828   -13986.828    339.77151    339.77151     48011.63     48011.63    2438.8921    2438.8921 
Loop time of 63.4898 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.486     | 62.486     | 62.486     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19858    | 0.19858    | 0.19858    |   0.0 |  0.31
Output  | 0.00017955 | 0.00017955 | 0.00017955 |   0.0 |  0.00
Modify  | 0.70015    | 0.70015    | 0.70015    |   0.0 |  1.10
Other   |            | 0.1047     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672520.0 ave      672520 max      672520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672520
Ave neighs/atom = 168.13000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.220592174911, Press = -6.68304169994898
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13811.196   -13811.196   -13986.828   -13986.828    339.77151    339.77151     48011.63     48011.63    2438.8921    2438.8921 
   13000   -13817.238   -13817.238   -13989.905   -13989.905    334.03601    334.03601    48048.486    48048.486    1023.0737    1023.0737 
Loop time of 63.5933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.665 hours/ns, 15.725 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.593     | 62.593     | 62.593     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1956     | 0.1956     | 0.1956     |   0.0 |  0.31
Output  | 0.00029777 | 0.00029777 | 0.00029777 |   0.0 |  0.00
Modify  | 0.70082    | 0.70082    | 0.70082    |   0.0 |  1.10
Other   |            | 0.1034     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      673862.0 ave      673862 max      673862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673862
Ave neighs/atom = 168.46550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.031081580769, Press = 2.80515232565487
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13817.238   -13817.238   -13989.905   -13989.905    334.03601    334.03601    48048.486    48048.486    1023.0737    1023.0737 
   14000   -13811.999   -13811.999   -13985.632   -13985.632    335.90493    335.90493    48105.274    48105.274   -68.834954   -68.834954 
Loop time of 63.5056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.640 hours/ns, 15.747 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.502     | 62.502     | 62.502     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19895    | 0.19895    | 0.19895    |   0.0 |  0.31
Output  | 0.00018223 | 0.00018223 | 0.00018223 |   0.0 |  0.00
Modify  | 0.70053    | 0.70053    | 0.70053    |   0.0 |  1.10
Other   |            | 0.1037     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      673214.0 ave      673214 max      673214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673214
Ave neighs/atom = 168.30350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.864347770349, Press = -2.59267438620466
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13811.999   -13811.999   -13985.632   -13985.632    335.90493    335.90493    48105.274    48105.274   -68.834954   -68.834954 
   15000   -13815.257   -13815.257   -13987.748   -13987.748     333.6944     333.6944    48117.557    48117.557   -706.60622   -706.60622 
Loop time of 63.2501 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.569 hours/ns, 15.810 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.241     | 62.241     | 62.241     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19851    | 0.19851    | 0.19851    |   0.0 |  0.31
Output  | 0.00017571 | 0.00017571 | 0.00017571 |   0.0 |  0.00
Modify  | 0.70673    | 0.70673    | 0.70673    |   0.0 |  1.12
Other   |            | 0.1038     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671948.0 ave      671948 max      671948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671948
Ave neighs/atom = 167.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.815389360579, Press = -0.3597402113454
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13815.257   -13815.257   -13987.748   -13987.748     333.6944     333.6944    48117.557    48117.557   -706.60622   -706.60622 
   16000   -13813.856   -13813.856    -13985.03    -13985.03    331.14665    331.14665    48161.377    48161.377   -1656.1192   -1656.1192 
Loop time of 63.3326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.333     | 62.333     | 62.333     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19682    | 0.19682    | 0.19682    |   0.0 |  0.31
Output  | 0.0001775  | 0.0001775  | 0.0001775  |   0.0 |  0.00
Modify  | 0.69849    | 0.69849    | 0.69849    |   0.0 |  1.10
Other   |            | 0.1039     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671412.0 ave      671412 max      671412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671412
Ave neighs/atom = 167.85300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.982217449464, Press = -6.08685916191694
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13813.856   -13813.856    -13985.03    -13985.03    331.14665    331.14665    48161.377    48161.377   -1656.1192   -1656.1192 
   17000   -13813.739   -13813.739   -13986.122   -13986.122    333.48497    333.48497    48115.343    48115.343   -529.05154   -529.05154 
Loop time of 62.4423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.384 ns/day, 17.345 hours/ns, 16.015 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.459     | 61.459     | 61.459     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19542    | 0.19542    | 0.19542    |   0.0 |  0.31
Output  | 0.00024167 | 0.00024167 | 0.00024167 |   0.0 |  0.00
Modify  | 0.68392    | 0.68392    | 0.68392    |   0.0 |  1.10
Other   |            | 0.1038     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      670576.0 ave      670576 max      670576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670576
Ave neighs/atom = 167.64400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.045999217669, Press = -7.61447892385282
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13813.739   -13813.739   -13986.122   -13986.122    333.48497    333.48497    48115.343    48115.343   -529.05154   -529.05154 
   18000   -13813.262   -13813.262   -13983.872   -13983.872    330.05527    330.05527    48061.616    48061.616    1141.3356    1141.3356 
Loop time of 62.4454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.384 ns/day, 17.346 hours/ns, 16.014 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.462     | 61.462     | 61.462     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19451    | 0.19451    | 0.19451    |   0.0 |  0.31
Output  | 0.00023544 | 0.00023544 | 0.00023544 |   0.0 |  0.00
Modify  | 0.6856     | 0.6856     | 0.6856     |   0.0 |  1.10
Other   |            | 0.1032     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672236.0 ave      672236 max      672236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672236
Ave neighs/atom = 168.05900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.101823750931, Press = -4.16635288610934
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13813.262   -13813.262   -13983.872   -13983.872    330.05527    330.05527    48061.616    48061.616    1141.3356    1141.3356 
   19000   -13809.823   -13809.823   -13984.865   -13984.865    338.63118    338.63118    48086.649    48086.649    504.96475    504.96475 
Loop time of 63.1643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.546 hours/ns, 15.832 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.162     | 62.162     | 62.162     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19829    | 0.19829    | 0.19829    |   0.0 |  0.31
Output  | 0.0001784  | 0.0001784  | 0.0001784  |   0.0 |  0.00
Modify  | 0.70042    | 0.70042    | 0.70042    |   0.0 |  1.11
Other   |            | 0.1038     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672574.0 ave      672574 max      672574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672574
Ave neighs/atom = 168.14350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.182100566189, Press = -0.530402799088517
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13809.823   -13809.823   -13984.865   -13984.865    338.63118    338.63118    48086.649    48086.649    504.96475    504.96475 
   20000   -13816.744   -13816.744    -13985.15    -13985.15    325.79198    325.79198    48117.071    48117.071   -400.01504   -400.01504 
Loop time of 62.9945 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.498 hours/ns, 15.874 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.998     | 61.998     | 61.998     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19802    | 0.19802    | 0.19802    |   0.0 |  0.31
Output  | 0.00023562 | 0.00023562 | 0.00023562 |   0.0 |  0.00
Modify  | 0.694      | 0.694      | 0.694      |   0.0 |  1.10
Other   |            | 0.1042     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672224.0 ave      672224 max      672224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672224
Ave neighs/atom = 168.05600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.180981973562, Press = -1.76930827600339
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13816.744   -13816.744    -13985.15    -13985.15    325.79198    325.79198    48117.071    48117.071   -400.01504   -400.01504 
   21000   -13812.546   -13812.546   -13984.567   -13984.567      332.786      332.786    48159.405    48159.405   -1495.6489   -1495.6489 
Loop time of 63.0485 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.513 hours/ns, 15.861 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.06      | 62.06      | 62.06      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19558    | 0.19558    | 0.19558    |   0.0 |  0.31
Output  | 0.0002119  | 0.0002119  | 0.0002119  |   0.0 |  0.00
Modify  | 0.6897     | 0.6897     | 0.6897     |   0.0 |  1.09
Other   |            | 0.1035     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671806.0 ave      671806 max      671806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671806
Ave neighs/atom = 167.95150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.111764551007, Press = -4.38519628319635
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13812.546   -13812.546   -13984.567   -13984.567      332.786      332.786    48159.405    48159.405   -1495.6489   -1495.6489 
   22000   -13817.742   -13817.742   -13985.586   -13985.586    324.70538    324.70538    48077.501    48077.501    604.14405    604.14405 
Loop time of 62.6866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.413 hours/ns, 15.952 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.7       | 61.7       | 61.7       |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19567    | 0.19567    | 0.19567    |   0.0 |  0.31
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.68627    | 0.68627    | 0.68627    |   0.0 |  1.09
Other   |            | 0.1043     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      670472.0 ave      670472 max      670472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670472
Ave neighs/atom = 167.61800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.998464110048, Press = -5.41153412252305
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13817.742   -13817.742   -13985.586   -13985.586    324.70538    324.70538    48077.501    48077.501    604.14405    604.14405 
   23000   -13808.045   -13808.045   -13985.607   -13985.607    343.50549    343.50549    48082.938    48082.938    532.66162    532.66162 
Loop time of 62.3926 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.385 ns/day, 17.331 hours/ns, 16.028 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.412     | 61.412     | 61.412     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19403    | 0.19403    | 0.19403    |   0.0 |  0.31
Output  | 0.00022092 | 0.00022092 | 0.00022092 |   0.0 |  0.00
Modify  | 0.68312    | 0.68312    | 0.68312    |   0.0 |  1.09
Other   |            | 0.1035     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672862.0 ave      672862 max      672862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672862
Ave neighs/atom = 168.21550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.022261256215, Press = -4.64386233870777
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13808.045   -13808.045   -13985.607   -13985.607    343.50549    343.50549    48082.938    48082.938    532.66162    532.66162 
   24000   -13813.807   -13813.807   -13985.987   -13985.987    333.09516    333.09516    48006.159    48006.159     2652.793     2652.793 
Loop time of 62.2669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.388 ns/day, 17.296 hours/ns, 16.060 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    | 61.288     | 61.288     | 61.288     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19428    | 0.19428    | 0.19428    |   0.0 |  0.31
Output  | 0.00017287 | 0.00017287 | 0.00017287 |   0.0 |  0.00
Modify  | 0.68075    | 0.68075    | 0.68075    |   0.0 |  1.09
Other   |            | 0.1033     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672660.0 ave      672660 max      672660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672660
Ave neighs/atom = 168.16500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.004946130028, Press = -2.4267717600039
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13813.807   -13813.807   -13985.987   -13985.987    333.09516    333.09516    48006.159    48006.159     2652.793     2652.793 
   25000   -13811.346   -13811.346   -13983.102   -13983.102    332.27327    332.27327    48076.839    48076.839    940.34475    940.34475 
Loop time of 62.7421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 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    | 61.748     | 61.748     | 61.748     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19713    | 0.19713    | 0.19713    |   0.0 |  0.31
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.69303    | 0.69303    | 0.69303    |   0.0 |  1.10
Other   |            | 0.1035     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      674240.0 ave      674240 max      674240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674240
Ave neighs/atom = 168.56000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.037493479296, Press = -0.474123721588934
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13811.346   -13811.346   -13983.102   -13983.102    332.27327    332.27327    48076.839    48076.839    940.34475    940.34475 
   26000   -13816.696   -13816.696   -13985.425   -13985.425    326.41823    326.41823    48070.875    48070.875    888.10198    888.10198 
Loop time of 62.4313 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.384 ns/day, 17.342 hours/ns, 16.018 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.448     | 61.448     | 61.448     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1944     | 0.1944     | 0.1944     |   0.0 |  0.31
Output  | 0.00022776 | 0.00022776 | 0.00022776 |   0.0 |  0.00
Modify  | 0.68509    | 0.68509    | 0.68509    |   0.0 |  1.10
Other   |            | 0.1036     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672356.0 ave      672356 max      672356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672356
Ave neighs/atom = 168.08900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.046082406744, Press = -0.276277076281904
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13816.696   -13816.696   -13985.425   -13985.425    326.41823    326.41823    48070.875    48070.875    888.10198    888.10198 
   27000   -13815.132   -13815.132   -13987.735   -13987.735    333.91268    333.91268    48092.649    48092.649    -62.25541    -62.25541 
Loop time of 62.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.375 ns/day, 17.453 hours/ns, 15.915 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.834     | 61.834     | 61.834     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1974     | 0.1974     | 0.1974     |   0.0 |  0.31
Output  | 0.00018046 | 0.00018046 | 0.00018046 |   0.0 |  0.00
Modify  | 0.69635    | 0.69635    | 0.69635    |   0.0 |  1.11
Other   |            | 0.1043     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672434.0 ave      672434 max      672434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672434
Ave neighs/atom = 168.10850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.105237846481, Press = -0.873423850273559
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13815.132   -13815.132   -13987.735   -13987.735    333.91268    333.91268    48092.649    48092.649    -62.25541    -62.25541 
   28000   -13807.509   -13807.509   -13982.362   -13982.362    338.26617    338.26617    48133.144    48133.144   -361.00137   -361.00137 
Loop time of 63.6558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.682 hours/ns, 15.709 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.647     | 62.647     | 62.647     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19876    | 0.19876    | 0.19876    |   0.0 |  0.31
Output  | 0.00022951 | 0.00022951 | 0.00022951 |   0.0 |  0.00
Modify  | 0.70541    | 0.70541    | 0.70541    |   0.0 |  1.11
Other   |            | 0.104      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672698.0 ave      672698 max      672698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672698
Ave neighs/atom = 168.17450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.162913573073, Press = -1.83237818488365
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13807.509   -13807.509   -13982.362   -13982.362    338.26617    338.26617    48133.144    48133.144   -361.00137   -361.00137 
   29000   -13816.401   -13816.401   -13986.364   -13986.364     328.8041     328.8041    48136.065    48136.065   -1280.6511   -1280.6511 
Loop time of 63.6183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.672 hours/ns, 15.719 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    | 62.598     | 62.598     | 62.598     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20045    | 0.20045    | 0.20045    |   0.0 |  0.32
Output  | 0.00017798 | 0.00017798 | 0.00017798 |   0.0 |  0.00
Modify  | 0.71446    | 0.71446    | 0.71446    |   0.0 |  1.12
Other   |            | 0.105      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671140.0 ave      671140 max      671140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671140
Ave neighs/atom = 167.78500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.253746461064, Press = -1.93753160645221
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13816.401   -13816.401   -13986.364   -13986.364     328.8041     328.8041    48136.065    48136.065   -1280.6511   -1280.6511 
   30000   -13817.233   -13817.233   -13988.014   -13988.014    330.38714    330.38714    48106.895    48106.895   -536.59071   -536.59071 
Loop time of 62.9559 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.488 hours/ns, 15.884 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.959     | 61.959     | 61.959     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19613    | 0.19613    | 0.19613    |   0.0 |  0.31
Output  | 0.00022437 | 0.00022437 | 0.00022437 |   0.0 |  0.00
Modify  | 0.6973     | 0.6973     | 0.6973     |   0.0 |  1.11
Other   |            | 0.1038     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671326.0 ave      671326 max      671326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671326
Ave neighs/atom = 167.83150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.217611632481, Press = -3.06045325780534
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13817.233   -13817.233   -13988.014   -13988.014    330.38714    330.38714    48106.895    48106.895   -536.59071   -536.59071 
   31000   -13815.821   -13815.821   -13986.978   -13986.978    331.11468    331.11468    48084.552    48084.552     292.3432     292.3432 
Loop time of 62.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.413 hours/ns, 15.953 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    | 61.702     | 61.702     | 61.702     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19521    | 0.19521    | 0.19521    |   0.0 |  0.31
Output  | 0.00017726 | 0.00017726 | 0.00017726 |   0.0 |  0.00
Modify  | 0.68539    | 0.68539    | 0.68539    |   0.0 |  1.09
Other   |            | 0.1032     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672094.0 ave      672094 max      672094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672094
Ave neighs/atom = 168.02350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.192316407618, Press = -2.8280258951399
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13815.821   -13815.821   -13986.978   -13986.978    331.11468    331.11468    48084.552    48084.552     292.3432     292.3432 
   32000   -13806.782   -13806.782   -13982.117   -13982.117    339.19588    339.19588    48081.127    48081.127    1015.3104    1015.3104 
Loop time of 62.9132 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.476 hours/ns, 15.895 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    | 61.916     | 61.916     | 61.916     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1963     | 0.1963     | 0.1963     |   0.0 |  0.31
Output  | 0.00018018 | 0.00018018 | 0.00018018 |   0.0 |  0.00
Modify  | 0.69572    | 0.69572    | 0.69572    |   0.0 |  1.11
Other   |            | 0.1047     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671684.0 ave      671684 max      671684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671684
Ave neighs/atom = 167.92100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.214148753698, Press = -2.12502553848215
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13806.782   -13806.782   -13982.117   -13982.117    339.19588    339.19588    48081.127    48081.127    1015.3104    1015.3104 
   33000   -13814.841   -13814.841   -13985.127   -13985.127    329.42982    329.42982    47999.114    47999.114    3012.2466    3012.2466 
Loop time of 62.7349 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.426 hours/ns, 15.940 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.738     | 61.738     | 61.738     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19809    | 0.19809    | 0.19809    |   0.0 |  0.32
Output  | 0.0001787  | 0.0001787  | 0.0001787  |   0.0 |  0.00
Modify  | 0.69449    | 0.69449    | 0.69449    |   0.0 |  1.11
Other   |            | 0.1044     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671890.0 ave      671890 max      671890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671890
Ave neighs/atom = 167.97250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.289595776687, Press = -0.225557425304212
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13814.841   -13814.841   -13985.127   -13985.127    329.42982    329.42982    47999.114    47999.114    3012.2466    3012.2466 
   34000   -13807.124   -13807.124   -13982.237   -13982.237    338.76885    338.76885    48089.113    48089.113    830.65352    830.65352 
Loop time of 63.4538 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.626 hours/ns, 15.760 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.453     | 62.453     | 62.453     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19759    | 0.19759    | 0.19759    |   0.0 |  0.31
Output  | 0.00017823 | 0.00017823 | 0.00017823 |   0.0 |  0.00
Modify  | 0.69966    | 0.69966    | 0.69966    |   0.0 |  1.10
Other   |            | 0.1037     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      673720.0 ave      673720 max      673720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673720
Ave neighs/atom = 168.43000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.322832949158, Press = 0.480377763709495
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13807.124   -13807.124   -13982.237   -13982.237    338.76885    338.76885    48089.113    48089.113    830.65352    830.65352 
   35000   -13814.723   -13814.723   -13986.845   -13986.845    332.98126    332.98126    48119.058    48119.058   -645.48598   -645.48598 
Loop time of 62.5217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.367 hours/ns, 15.994 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.537     | 61.537     | 61.537     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19654    | 0.19654    | 0.19654    |   0.0 |  0.31
Output  | 0.00018064 | 0.00018064 | 0.00018064 |   0.0 |  0.00
Modify  | 0.68456    | 0.68456    | 0.68456    |   0.0 |  1.09
Other   |            | 0.1032     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671790.0 ave      671790 max      671790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671790
Ave neighs/atom = 167.94750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.331584106183, Press = -0.326954275840027
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13814.723   -13814.723   -13986.845   -13986.845    332.98126    332.98126    48119.058    48119.058   -645.48598   -645.48598 
   36000    -13812.18    -13812.18   -13984.166   -13984.166    332.71797    332.71797    48118.132    48118.132    -276.6464    -276.6464 
Loop time of 62.5114 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.364 hours/ns, 15.997 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.526     | 61.526     | 61.526     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19698    | 0.19698    | 0.19698    |   0.0 |  0.32
Output  | 0.00017132 | 0.00017132 | 0.00017132 |   0.0 |  0.00
Modify  | 0.68574    | 0.68574    | 0.68574    |   0.0 |  1.10
Other   |            | 0.1025     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672028.0 ave      672028 max      672028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672028
Ave neighs/atom = 168.00700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.312311586516, Press = -1.04573988774555
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -13812.18    -13812.18   -13984.166   -13984.166    332.71797    332.71797    48118.132    48118.132    -276.6464    -276.6464 
   37000   -13815.822   -13815.822   -13985.583   -13985.583     328.4141     328.4141    48130.775    48130.775   -999.72014   -999.72014 
Loop time of 62.2415 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.388 ns/day, 17.289 hours/ns, 16.066 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.259     | 61.259     | 61.259     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19563    | 0.19563    | 0.19563    |   0.0 |  0.31
Output  | 0.00051568 | 0.00051568 | 0.00051568 |   0.0 |  0.00
Modify  | 0.68335    | 0.68335    | 0.68335    |   0.0 |  1.10
Other   |            | 0.1035     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671090.0 ave      671090 max      671090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671090
Ave neighs/atom = 167.77250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.275753778061, Press = -0.663098456252427
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13815.822   -13815.822   -13985.583   -13985.583     328.4141     328.4141    48130.775    48130.775   -999.72014   -999.72014 
   38000   -13811.924   -13811.924     -13984.1     -13984.1    333.08513    333.08513    48152.389    48152.389   -1222.4394   -1222.4394 
Loop time of 62.1506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.390 ns/day, 17.264 hours/ns, 16.090 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    | 61.175     | 61.175     | 61.175     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19411    | 0.19411    | 0.19411    |   0.0 |  0.31
Output  | 0.00018167 | 0.00018167 | 0.00018167 |   0.0 |  0.00
Modify  | 0.67863    | 0.67863    | 0.67863    |   0.0 |  1.09
Other   |            | 0.1027     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671394.0 ave      671394 max      671394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671394
Ave neighs/atom = 167.84850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.225543846139, Press = -1.72353045637603
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13811.924   -13811.924     -13984.1     -13984.1    333.08513    333.08513    48152.389    48152.389   -1222.4394   -1222.4394 
   39000   -13811.977   -13811.977   -13983.673   -13983.673    332.15784    332.15784    48149.067    48149.067    -1111.311    -1111.311 
Loop time of 61.8204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.398 ns/day, 17.172 hours/ns, 16.176 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    | 60.845     | 60.845     | 60.845     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19465    | 0.19465    | 0.19465    |   0.0 |  0.31
Output  | 0.00017899 | 0.00017899 | 0.00017899 |   0.0 |  0.00
Modify  | 0.67631    | 0.67631    | 0.67631    |   0.0 |  1.09
Other   |            | 0.1038     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      670526.0 ave      670526 max      670526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670526
Ave neighs/atom = 167.63150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.26885807337, Press = -2.1695321933622
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13811.977   -13811.977   -13983.673   -13983.673    332.15784    332.15784    48149.067    48149.067    -1111.311    -1111.311 
   40000   -13811.594   -13811.594   -13982.496   -13982.496    330.62126    330.62126    48091.253    48091.253    624.23918    624.23918 
Loop time of 63.5291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.519     | 62.519     | 62.519     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19967    | 0.19967    | 0.19967    |   0.0 |  0.31
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.70567    | 0.70567    | 0.70567    |   0.0 |  1.11
Other   |            | 0.1042     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      670448.0 ave      670448 max      670448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670448
Ave neighs/atom = 167.61200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.253513798553, Press = -2.58666695440729
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13811.594   -13811.594   -13982.496   -13982.496    330.62126    330.62126    48091.253    48091.253    624.23918    624.23918 
   41000   -13817.629   -13817.629   -13987.293   -13987.293    328.22663    328.22663    48010.544    48010.544    2261.4505    2261.4505 
Loop time of 62.9318 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.481 hours/ns, 15.890 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    | 61.935     | 61.935     | 61.935     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19804    | 0.19804    | 0.19804    |   0.0 |  0.31
Output  | 0.00021788 | 0.00021788 | 0.00021788 |   0.0 |  0.00
Modify  | 0.69458    | 0.69458    | 0.69458    |   0.0 |  1.10
Other   |            | 0.1036     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      671714.0 ave      671714 max      671714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671714
Ave neighs/atom = 167.92850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.231218996915, Press = -1.4973178812651
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13817.629   -13817.629   -13987.293   -13987.293    328.22663    328.22663    48010.544    48010.544    2261.4505    2261.4505 
   42000   -13810.525   -13810.525    -13982.99    -13982.99    333.64663    333.64663    48044.581    48044.581    1895.6293    1895.6293 
Loop time of 61.7391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.399 ns/day, 17.150 hours/ns, 16.197 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    | 60.768     | 60.768     | 60.768     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19476    | 0.19476    | 0.19476    |   0.0 |  0.32
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.67272    | 0.67272    | 0.67272    |   0.0 |  1.09
Other   |            | 0.1037     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      673882.0 ave      673882 max      673882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673882
Ave neighs/atom = 168.47050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.214205455957, Press = -0.358159722054806
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13810.525   -13810.525    -13982.99    -13982.99    333.64663    333.64663    48044.581    48044.581    1895.6293    1895.6293 
   43000   -13815.946   -13815.946   -13986.482   -13986.482    329.91348    329.91348    48062.199    48062.199    958.27867    958.27867 
Loop time of 62.8113 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.448 hours/ns, 15.921 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.82      | 61.82      | 61.82      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19739    | 0.19739    | 0.19739    |   0.0 |  0.31
Output  | 0.00017423 | 0.00017423 | 0.00017423 |   0.0 |  0.00
Modify  | 0.69092    | 0.69092    | 0.69092    |   0.0 |  1.10
Other   |            | 0.1033     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      672762.0 ave      672762 max      672762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672762
Ave neighs/atom = 168.19050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48100.843044873

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0