# 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 3.565719813108445*${_u_distance}
variable latticeconst_converted equal 3.565719813108445*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571981310845
Lattice spacing in x,y,z = 3.5657198 3.5657198 3.5657198
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198)
  create_atoms CPU = 0.002 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45335.8374670428    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*1*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8374670428*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8374670428 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_751442731010_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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58661.741   -58661.741   -58985.523   -58985.523       313.15       313.15    45335.837    45335.837    7628.4799    7628.4799 
    1000   -58307.496   -58307.496   -58637.923   -58637.923    319.57606    319.57606    45607.312    45607.312   -2309.9057   -2309.9057 
Loop time of 139.981 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.884 hours/ns, 7.144 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    | 139.13     | 139.13     | 139.13     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10002    | 0.10002    | 0.10002    |   0.0 |  0.07
Output  | 0.00049207 | 0.00049207 | 0.00049207 |   0.0 |  0.00
Modify  | 0.64243    | 0.64243    | 0.64243    |   0.0 |  0.46
Other   |            | 0.1104     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58307.496   -58307.496   -58637.923   -58637.923    319.57606    319.57606    45607.312    45607.312   -2309.9057   -2309.9057 
    2000   -58340.765   -58340.765   -58649.666   -58649.666    298.75763    298.75763    45572.449    45572.449   -101.21092   -101.21092 
Loop time of 129.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.665 ns/day, 36.073 hours/ns, 7.700 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    | 129.06     | 129.06     | 129.06     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096713   | 0.096713   | 0.096713   |   0.0 |  0.07
Output  | 0.00017359 | 0.00017359 | 0.00017359 |   0.0 |  0.00
Modify  | 0.6036     | 0.6036     | 0.6036     |   0.0 |  0.46
Other   |            | 0.1055     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24050e+06 ave  1.2405e+06 max  1.2405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1240498
Ave neighs/atom = 155.06225
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58340.765   -58340.765   -58649.666   -58649.666    298.75763    298.75763    45572.449    45572.449   -101.21092   -101.21092 
    3000   -58327.052   -58327.052   -58661.995   -58661.995    323.94466    323.94466    45562.023    45562.023     1081.599     1081.599 
Loop time of 125.275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.799 hours/ns, 7.982 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.52     | 124.52     | 124.52     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092083   | 0.092083   | 0.092083   |   0.0 |  0.07
Output  | 0.00027088 | 0.00027088 | 0.00027088 |   0.0 |  0.00
Modify  | 0.57252    | 0.57252    | 0.57252    |   0.0 |  0.46
Other   |            | 0.08928    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24221e+06 ave 1.24221e+06 max 1.24221e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242208
Ave neighs/atom = 155.27600
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58327.052   -58327.052   -58661.995   -58661.995    323.94466    323.94466    45562.023    45562.023     1081.599     1081.599 
    4000   -58329.845   -58329.845    -58649.12    -58649.12     308.7909     308.7909    45589.045    45589.045   -1356.1897   -1356.1897 
Loop time of 135.448 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.638 ns/day, 37.624 hours/ns, 7.383 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    | 134.64     | 134.64     | 134.64     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094862   | 0.094862   | 0.094862   |   0.0 |  0.07
Output  | 0.00029696 | 0.00029696 | 0.00029696 |   0.0 |  0.00
Modify  | 0.61352    | 0.61352    | 0.61352    |   0.0 |  0.45
Other   |            | 0.09865    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24318e+06 ave 1.24318e+06 max 1.24318e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243182
Ave neighs/atom = 155.39775
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58329.845   -58329.845    -58649.12    -58649.12     308.7909     308.7909    45589.045    45589.045   -1356.1897   -1356.1897 
    5000       -58335       -58335    -58653.36    -58653.36    307.90671    307.90671    45556.751    45556.751    1277.6243    1277.6243 
Loop time of 124.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.692 ns/day, 34.687 hours/ns, 8.008 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.13     | 124.13     | 124.13     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088984   | 0.088984   | 0.088984   |   0.0 |  0.07
Output  | 0.00024719 | 0.00024719 | 0.00024719 |   0.0 |  0.00
Modify  | 0.56917    | 0.56917    | 0.56917    |   0.0 |  0.46
Other   |            | 0.08632    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24163e+06 ave 1.24163e+06 max 1.24163e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241634
Ave neighs/atom = 155.20425
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 = 312.309852394141, Press = 695.416737354092
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000       -58335       -58335    -58653.36    -58653.36    307.90671    307.90671    45556.751    45556.751    1277.6243    1277.6243 
    6000   -58324.947   -58324.947   -58661.551   -58661.551    325.55178    325.55178    45557.908    45557.908    1559.5537    1559.5537 
Loop time of 136.859 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.631 ns/day, 38.016 hours/ns, 7.307 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    | 136.05     | 136.05     | 136.05     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093012   | 0.093012   | 0.093012   |   0.0 |  0.07
Output  | 0.0001329  | 0.0001329  | 0.0001329  |   0.0 |  0.00
Modify  | 0.62683    | 0.62683    | 0.62683    |   0.0 |  0.46
Other   |            | 0.08937    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24240e+06 ave  1.2424e+06 max  1.2424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242398
Ave neighs/atom = 155.29975
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 = 312.747551995427, Press = -84.7410894416036
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58324.947   -58324.947   -58661.551   -58661.551    325.55178    325.55178    45557.908    45557.908    1559.5537    1559.5537 
    7000   -58336.582   -58336.582   -58652.176   -58652.176    305.23063    305.23063    45606.207    45606.207   -3360.4303   -3360.4303 
Loop time of 125.281 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.800 hours/ns, 7.982 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.53     | 124.53     | 124.53     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089071   | 0.089071   | 0.089071   |   0.0 |  0.07
Output  | 0.0001412  | 0.0001412  | 0.0001412  |   0.0 |  0.00
Modify  | 0.57654    | 0.57654    | 0.57654    |   0.0 |  0.46
Other   |            | 0.08535    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24337e+06 ave 1.24337e+06 max 1.24337e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243370
Ave neighs/atom = 155.42125
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 = 312.955952582023, Press = 17.9794558336999
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58336.582   -58336.582   -58652.176   -58652.176    305.23063    305.23063    45606.207    45606.207   -3360.4303   -3360.4303 
    8000   -58326.445   -58326.445   -58647.943   -58647.943    310.94099    310.94099     45558.02     45558.02    1462.3715    1462.3715 
Loop time of 126.029 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.686 ns/day, 35.008 hours/ns, 7.935 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.27     | 125.27     | 125.27     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089894   | 0.089894   | 0.089894   |   0.0 |  0.07
Output  | 0.00013523 | 0.00013523 | 0.00013523 |   0.0 |  0.00
Modify  | 0.5819     | 0.5819     | 0.5819     |   0.0 |  0.46
Other   |            | 0.08535    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24069e+06 ave 1.24069e+06 max 1.24069e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1240688
Ave neighs/atom = 155.08600
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 = 313.085730914582, Press = 9.81539024181719
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58326.445   -58326.445   -58647.943   -58647.943    310.94099    310.94099     45558.02     45558.02    1462.3715    1462.3715 
    9000   -58332.596   -58332.596   -58653.409   -58653.409    310.27809    310.27809    45578.891    45578.891   -610.14658   -610.14658 
Loop time of 124.903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.692 ns/day, 34.695 hours/ns, 8.006 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.15     | 124.15     | 124.15     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088545   | 0.088545   | 0.088545   |   0.0 |  0.07
Output  | 0.00013392 | 0.00013392 | 0.00013392 |   0.0 |  0.00
Modify  | 0.57972    | 0.57972    | 0.57972    |   0.0 |  0.46
Other   |            | 0.08502    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24277e+06 ave 1.24277e+06 max 1.24277e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242774
Ave neighs/atom = 155.34675
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 = 313.008421621219, Press = -4.63972825532243
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58332.596   -58332.596   -58653.409   -58653.409    310.27809    310.27809    45578.891    45578.891   -610.14658   -610.14658 
   10000   -58333.891   -58333.891   -58658.281   -58658.281     313.7378     313.7378    45580.991    45580.991    -1133.334    -1133.334 
Loop time of 124.576 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.694 ns/day, 34.604 hours/ns, 8.027 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    | 123.82     | 123.82     | 123.82     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088557   | 0.088557   | 0.088557   |   0.0 |  0.07
Output  | 0.00014417 | 0.00014417 | 0.00014417 |   0.0 |  0.00
Modify  | 0.58004    | 0.58004    | 0.58004    |   0.0 |  0.47
Other   |            | 0.08547    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24206e+06 ave 1.24206e+06 max 1.24206e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242056
Ave neighs/atom = 155.25700
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 = 313.116230696993, Press = 9.12600578985358
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58333.891   -58333.891   -58658.281   -58658.281     313.7378     313.7378    45580.991    45580.991    -1133.334    -1133.334 
   11000   -58326.631   -58326.631   -58647.537   -58647.537    310.36823    310.36823    45540.868    45540.868    3325.8182    3325.8182 
Loop time of 124.734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.693 ns/day, 34.648 hours/ns, 8.017 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.98     | 123.98     | 123.98     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08929    | 0.08929    | 0.08929    |   0.0 |  0.07
Output  | 0.00013462 | 0.00013462 | 0.00013462 |   0.0 |  0.00
Modify  | 0.58353    | 0.58353    | 0.58353    |   0.0 |  0.47
Other   |            | 0.08556    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24213e+06 ave 1.24213e+06 max 1.24213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242134
Ave neighs/atom = 155.26675
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 = 312.979609651117, Press = -0.47674397976035
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58326.631   -58326.631   -58647.537   -58647.537    310.36823    310.36823    45540.868    45540.868    3325.8182    3325.8182 
   12000   -58336.498   -58336.498   -58659.858   -58659.858    312.74143    312.74143     45611.04     45611.04     -3724.15     -3724.15 
Loop time of 125.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.736 hours/ns, 7.997 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.29     | 124.29     | 124.29     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089084   | 0.089084   | 0.089084   |   0.0 |  0.07
Output  | 0.00013128 | 0.00013128 | 0.00013128 |   0.0 |  0.00
Modify  | 0.58179    | 0.58179    | 0.58179    |   0.0 |  0.47
Other   |            | 0.08534    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24314e+06 ave 1.24314e+06 max 1.24314e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243136
Ave neighs/atom = 155.39200
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 = 312.963843846937, Press = -7.97941753061349
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58336.498   -58336.498   -58659.858   -58659.858    312.74143    312.74143     45611.04     45611.04     -3724.15     -3724.15 
   13000   -58328.995   -58328.995   -58651.871   -58651.871    312.27382    312.27382    45570.174    45570.174     380.0512     380.0512 
Loop time of 125.186 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.774 hours/ns, 7.988 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.43     | 124.43     | 124.43     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089094   | 0.089094   | 0.089094   |   0.0 |  0.07
Output  | 0.00013514 | 0.00013514 | 0.00013514 |   0.0 |  0.00
Modify  | 0.58154    | 0.58154    | 0.58154    |   0.0 |  0.46
Other   |            | 0.08555    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24128e+06 ave 1.24128e+06 max 1.24128e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241280
Ave neighs/atom = 155.16000
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 = 312.851491200281, Press = 9.59138383806302
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58328.995   -58328.995   -58651.871   -58651.871    312.27382    312.27382    45570.174    45570.174     380.0512     380.0512 
   14000   -58339.017   -58339.017   -58653.091   -58653.091     303.7603     303.7603    45564.892    45564.892    719.14853    719.14853 
Loop time of 125.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.804 hours/ns, 7.981 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.54     | 124.54     | 124.54     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089375   | 0.089375   | 0.089375   |   0.0 |  0.07
Output  | 0.0001458  | 0.0001458  | 0.0001458  |   0.0 |  0.00
Modify  | 0.58085    | 0.58085    | 0.58085    |   0.0 |  0.46
Other   |            | 0.08537    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24267e+06 ave 1.24267e+06 max 1.24267e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242672
Ave neighs/atom = 155.33400
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 = 312.810478872449, Press = -1.12002149668852
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58339.017   -58339.017   -58653.091   -58653.091     303.7603     303.7603    45564.892    45564.892    719.14853    719.14853 
   15000   -58329.277   -58329.277   -58656.555   -58656.555    316.53063    316.53063    45585.794    45585.794   -1138.6371   -1138.6371 
Loop time of 125.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.727 hours/ns, 7.999 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.26     | 124.26     | 124.26     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088756   | 0.088756   | 0.088756   |   0.0 |  0.07
Output  | 0.00015635 | 0.00015635 | 0.00015635 |   0.0 |  0.00
Modify  | 0.58165    | 0.58165    | 0.58165    |   0.0 |  0.47
Other   |            | 0.08543    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24275e+06 ave 1.24275e+06 max 1.24275e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242746
Ave neighs/atom = 155.34325
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 = 312.748553276709, Press = 1.73810885688868
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58329.277   -58329.277   -58656.555   -58656.555    316.53063    316.53063    45585.794    45585.794   -1138.6371   -1138.6371 
   16000   -58334.004   -58334.004   -58659.989   -58659.989    315.28104    315.28104    45553.941    45553.941    1593.9305    1593.9305 
Loop time of 124.695 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.693 ns/day, 34.637 hours/ns, 8.020 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    | 123.94     | 123.94     | 123.94     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089191   | 0.089191   | 0.089191   |   0.0 |  0.07
Output  | 0.0001337  | 0.0001337  | 0.0001337  |   0.0 |  0.00
Modify  | 0.5816     | 0.5816     | 0.5816     |   0.0 |  0.47
Other   |            | 0.0854     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24193e+06 ave 1.24193e+06 max 1.24193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241932
Ave neighs/atom = 155.24150
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 = 312.798734356364, Press = 3.36273180959863
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58334.004   -58334.004   -58659.989   -58659.989    315.28104    315.28104    45553.941    45553.941    1593.9305    1593.9305 
   17000   -58328.602   -58328.602   -58654.745   -58654.745     315.4332     315.4332    45584.554    45584.554   -986.35222   -986.35222 
Loop time of 124.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.721 hours/ns, 8.000 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.24     | 124.24     | 124.24     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088859   | 0.088859   | 0.088859   |   0.0 |  0.07
Output  | 0.00014419 | 0.00014419 | 0.00014419 |   0.0 |  0.00
Modify  | 0.58201    | 0.58201    | 0.58201    |   0.0 |  0.47
Other   |            | 0.0854     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24339e+06 ave 1.24339e+06 max 1.24339e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243386
Ave neighs/atom = 155.42325
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 = 312.941376708561, Press = -6.96014336715821
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58328.602   -58328.602   -58654.745   -58654.745     315.4332     315.4332    45584.554    45584.554   -986.35222   -986.35222 
   18000   -58332.149   -58332.149     -58656.4     -58656.4    313.60311    313.60311    45596.092    45596.092   -2148.1613   -2148.1613 
Loop time of 124.776 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.692 ns/day, 34.660 hours/ns, 8.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.02     | 124.02     | 124.02     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089085   | 0.089085   | 0.089085   |   0.0 |  0.07
Output  | 0.00013379 | 0.00013379 | 0.00013379 |   0.0 |  0.00
Modify  | 0.58117    | 0.58117    | 0.58117    |   0.0 |  0.47
Other   |            | 0.08498    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24213e+06 ave 1.24213e+06 max 1.24213e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242128
Ave neighs/atom = 155.26600
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 = 312.940918803664, Press = 6.67964440366421
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58332.149   -58332.149     -58656.4     -58656.4    313.60311    313.60311    45596.092    45596.092   -2148.1613   -2148.1613 
   19000   -58326.822   -58326.822   -58655.267   -58655.267    317.65974    317.65974    45547.535    45547.535    2640.4342    2640.4342 
Loop time of 125.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.739 hours/ns, 7.996 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.31     | 124.31     | 124.31     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089431   | 0.089431   | 0.089431   |   0.0 |  0.07
Output  | 0.00014427 | 0.00014427 | 0.00014427 |   0.0 |  0.00
Modify  | 0.57914    | 0.57914    | 0.57914    |   0.0 |  0.46
Other   |            | 0.08511    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24183e+06 ave 1.24183e+06 max 1.24183e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241830
Ave neighs/atom = 155.22875
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 = 312.936365155353, Press = 0.702443489772915
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58326.822   -58326.822   -58655.267   -58655.267    317.65974    317.65974    45547.535    45547.535    2640.4342    2640.4342 
   20000   -58334.915   -58334.915    -58656.33    -58656.33    310.86085    310.86085    45579.104    45579.104   -664.19051   -664.19051 
Loop time of 124.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.716 hours/ns, 8.001 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.22     | 124.22     | 124.22     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089363   | 0.089363   | 0.089363   |   0.0 |  0.07
Output  | 0.00014722 | 0.00014722 | 0.00014722 |   0.0 |  0.00
Modify  | 0.58263    | 0.58263    | 0.58263    |   0.0 |  0.47
Other   |            | 0.08541    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24347e+06 ave 1.24347e+06 max 1.24347e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243470
Ave neighs/atom = 155.43375
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 = 312.87416460437, Press = -0.5160579706136
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58334.915   -58334.915    -58656.33    -58656.33    310.86085    310.86085    45579.104    45579.104   -664.19051   -664.19051 
   21000   -58329.357   -58329.357   -58654.791   -58654.791    314.74774    314.74774     45573.56     45573.56    105.31648    105.31648 
Loop time of 124.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.716 hours/ns, 8.001 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.22     | 124.22     | 124.22     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088951   | 0.088951   | 0.088951   |   0.0 |  0.07
Output  | 0.00014037 | 0.00014037 | 0.00014037 |   0.0 |  0.00
Modify  | 0.58055    | 0.58055    | 0.58055    |   0.0 |  0.46
Other   |            | 0.08494    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24239e+06 ave 1.24239e+06 max 1.24239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242392
Ave neighs/atom = 155.29900
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 = 312.836855847073, Press = 1.90647377578203
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58329.357   -58329.357   -58654.791   -58654.791    314.74774    314.74774     45573.56     45573.56    105.31648    105.31648 
   22000    -58341.38    -58341.38    -58662.48    -58662.48    310.55646    310.55646    45560.431    45560.431    829.96721    829.96721 
Loop time of 130.226 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.663 ns/day, 36.174 hours/ns, 7.679 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.44     | 129.44     | 129.44     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091001   | 0.091001   | 0.091001   |   0.0 |  0.07
Output  | 0.00015309 | 0.00015309 | 0.00015309 |   0.0 |  0.00
Modify  | 0.60227    | 0.60227    | 0.60227    |   0.0 |  0.46
Other   |            | 0.08718    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24252e+06 ave 1.24252e+06 max 1.24252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242518
Ave neighs/atom = 155.31475
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 = 312.775571884714, Press = -0.000335622110573272
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -58341.38    -58341.38    -58662.48    -58662.48    310.55646    310.55646    45560.431    45560.431    829.96721    829.96721 
   23000   -58331.125   -58331.125   -58653.544   -58653.544    311.83182    311.83182    45592.471    45592.471   -1583.8524   -1583.8524 
Loop time of 145.983 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.592 ns/day, 40.551 hours/ns, 6.850 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    | 145.12     | 145.12     | 145.12     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096309   | 0.096309   | 0.096309   |   0.0 |  0.07
Output  | 0.00014393 | 0.00014393 | 0.00014393 |   0.0 |  0.00
Modify  | 0.66732    | 0.66732    | 0.66732    |   0.0 |  0.46
Other   |            | 0.0981     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24366e+06 ave 1.24366e+06 max 1.24366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243662
Ave neighs/atom = 155.45775
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 = 312.765668625923, Press = -0.384104767343847
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58331.125   -58331.125   -58653.544   -58653.544    311.83182    311.83182    45592.471    45592.471   -1583.8524   -1583.8524 
   24000   -58330.679   -58330.679   -58653.729   -58653.729    312.44182    312.44182    45560.947    45560.947    1304.5772    1304.5772 
Loop time of 125.163 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.767 hours/ns, 7.990 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.41     | 124.41     | 124.41     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089624   | 0.089624   | 0.089624   |   0.0 |  0.07
Output  | 0.00015167 | 0.00015167 | 0.00015167 |   0.0 |  0.00
Modify  | 0.58085    | 0.58085    | 0.58085    |   0.0 |  0.46
Other   |            | 0.08544    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24188e+06 ave 1.24188e+06 max 1.24188e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241876
Ave neighs/atom = 155.23450
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 = 312.743292124294, Press = 3.91024985843604
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58330.679   -58330.679   -58653.729   -58653.729    312.44182    312.44182    45560.947    45560.947    1304.5772    1304.5772 
   25000    -58331.07    -58331.07   -58654.158   -58654.158    312.47924    312.47924    45560.414    45560.414    1409.7744    1409.7744 
Loop time of 125.044 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.734 hours/ns, 7.997 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.29     | 124.29     | 124.29     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08894    | 0.08894    | 0.08894    |   0.0 |  0.07
Output  | 0.00013586 | 0.00013586 | 0.00013586 |   0.0 |  0.00
Modify  | 0.57952    | 0.57952    | 0.57952    |   0.0 |  0.46
Other   |            | 0.08495    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24299e+06 ave 1.24299e+06 max 1.24299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242994
Ave neighs/atom = 155.37425
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 = 312.796344191349, Press = -3.01689885843039
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -58331.07    -58331.07   -58654.158   -58654.158    312.47924    312.47924    45560.414    45560.414    1409.7744    1409.7744 
   26000   -58324.427   -58324.427   -58651.462   -58651.462    316.29619    316.29619    45610.725    45610.725   -3369.1765   -3369.1765 
Loop time of 124.618 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.693 ns/day, 34.616 hours/ns, 8.025 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    | 123.86     | 123.86     | 123.86     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08914    | 0.08914    | 0.08914    |   0.0 |  0.07
Output  | 0.00015149 | 0.00015149 | 0.00015149 |   0.0 |  0.00
Modify  | 0.5822     | 0.5822     | 0.5822     |   0.0 |  0.47
Other   |            | 0.08559    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24295e+06 ave 1.24295e+06 max 1.24295e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242952
Ave neighs/atom = 155.36900
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 = 312.85254518456, Press = 1.62255931574867
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58324.427   -58324.427   -58651.462   -58651.462    316.29619    316.29619    45610.725    45610.725   -3369.1765   -3369.1765 
   27000   -58334.087   -58334.087   -58658.749   -58658.749    314.00097    314.00097    45551.826    45551.826    2036.3986    2036.3986 
Loop time of 124.762 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.693 ns/day, 34.656 hours/ns, 8.015 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.01     | 124.01     | 124.01     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088733   | 0.088733   | 0.088733   |   0.0 |  0.07
Output  | 0.0001345  | 0.0001345  | 0.0001345  |   0.0 |  0.00
Modify  | 0.57962    | 0.57962    | 0.57962    |   0.0 |  0.46
Other   |            | 0.08518    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24127e+06 ave 1.24127e+06 max 1.24127e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241272
Ave neighs/atom = 155.15900
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 = 312.916991520314, Press = 1.57163874667901
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58334.087   -58334.087   -58658.749   -58658.749    314.00097    314.00097    45551.826    45551.826    2036.3986    2036.3986 
   28000   -58334.659   -58334.659   -58652.563   -58652.563    307.46483    307.46483    45572.283    45572.283   -25.320881   -25.320881 
Loop time of 124.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.692 ns/day, 34.672 hours/ns, 8.012 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.06     | 124.06     | 124.06     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089533   | 0.089533   | 0.089533   |   0.0 |  0.07
Output  | 0.00013304 | 0.00013304 | 0.00013304 |   0.0 |  0.00
Modify  | 0.58069    | 0.58069    | 0.58069    |   0.0 |  0.47
Other   |            | 0.08554    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24352e+06 ave 1.24352e+06 max 1.24352e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243516
Ave neighs/atom = 155.43950
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 = 312.952882658181, Press = -0.603878294868085
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58334.659   -58334.659   -58652.563   -58652.563    307.46483    307.46483    45572.283    45572.283   -25.320881   -25.320881 
   29000   -58328.764   -58328.764   -58652.493   -58652.493    313.09785    313.09785    45580.342    45580.342   -697.86477   -697.86477 
Loop time of 136.048 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.791 hours/ns, 7.350 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    | 135.22     | 135.22     | 135.22     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092563   | 0.092563   | 0.092563   |   0.0 |  0.07
Output  | 0.00017138 | 0.00017138 | 0.00017138 |   0.0 |  0.00
Modify  | 0.63442    | 0.63442    | 0.63442    |   0.0 |  0.47
Other   |            | 0.09976    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24251e+06 ave 1.24251e+06 max 1.24251e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242512
Ave neighs/atom = 155.31400
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 = 312.913253519886, Press = 0.640512198096235
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58328.764   -58328.764   -58652.493   -58652.493    313.09785    313.09785    45580.342    45580.342   -697.86477   -697.86477 
   30000   -58338.232   -58338.232    -58658.13    -58658.13    309.39361    309.39361    45558.112    45558.112    1237.7672    1237.7672 
Loop time of 133.489 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.080 hours/ns, 7.491 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    | 132.66     | 132.66     | 132.66     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092059   | 0.092059   | 0.092059   |   0.0 |  0.07
Output  | 0.00013718 | 0.00013718 | 0.00013718 |   0.0 |  0.00
Modify  | 0.63031    | 0.63031    | 0.63031    |   0.0 |  0.47
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24199e+06 ave 1.24199e+06 max 1.24199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241990
Ave neighs/atom = 155.24875
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 = 312.870651045243, Press = 0.801819625443069
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58338.232   -58338.232    -58658.13    -58658.13    309.39361    309.39361    45558.112    45558.112    1237.7672    1237.7672 
   31000   -58333.387   -58333.387   -58655.733   -58655.733     311.7607     311.7607    45585.693    45585.693    -1361.527    -1361.527 
Loop time of 130.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.663 ns/day, 36.205 hours/ns, 7.672 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.53     | 129.53     | 129.53     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094757   | 0.094757   | 0.094757   |   0.0 |  0.07
Output  | 0.00014748 | 0.00014748 | 0.00014748 |   0.0 |  0.00
Modify  | 0.61365    | 0.61365    | 0.61365    |   0.0 |  0.47
Other   |            | 0.09935    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24335e+06 ave 1.24335e+06 max 1.24335e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243354
Ave neighs/atom = 155.41925
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 = 312.86221460117, Press = -1.59743258092136
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58333.387   -58333.387   -58655.733   -58655.733     311.7607     311.7607    45585.693    45585.693    -1361.527    -1361.527 
   32000   -58327.397   -58327.397   -58655.081   -58655.081    316.92408    316.92408    45579.655    45579.655    -615.2056    -615.2056 
Loop time of 128.227 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.674 ns/day, 35.619 hours/ns, 7.799 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.45     | 127.45     | 127.45     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092399   | 0.092399   | 0.092399   |   0.0 |  0.07
Output  | 0.00015394 | 0.00015394 | 0.00015394 |   0.0 |  0.00
Modify  | 0.59639    | 0.59639    | 0.59639    |   0.0 |  0.47
Other   |            | 0.09246    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24229e+06 ave 1.24229e+06 max 1.24229e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242292
Ave neighs/atom = 155.28650
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 = 312.885693451822, Press = 2.93931726267322
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58327.397   -58327.397   -58655.081   -58655.081    316.92408    316.92408    45579.655    45579.655    -615.2056    -615.2056 
   33000   -58328.767   -58328.767   -58650.831   -58650.831    311.48889    311.48889    45546.937    45546.937    2712.9239    2712.9239 
Loop time of 133.542 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.095 hours/ns, 7.488 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    | 132.71     | 132.71     | 132.71     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097786   | 0.097786   | 0.097786   |   0.0 |  0.07
Output  | 0.0001333  | 0.0001333  | 0.0001333  |   0.0 |  0.00
Modify  | 0.63251    | 0.63251    | 0.63251    |   0.0 |  0.47
Other   |            | 0.1026     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24238e+06 ave 1.24238e+06 max 1.24238e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242382
Ave neighs/atom = 155.29775
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 = 312.917935260908, Press = -0.965943330765907
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58328.767   -58328.767   -58650.831   -58650.831    311.48889    311.48889    45546.937    45546.937    2712.9239    2712.9239 
   34000   -58333.126   -58333.126    -58653.48    -58653.48    309.83462    309.83462    45600.317    45600.317   -2736.1342   -2736.1342 
Loop time of 130.369 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.663 ns/day, 36.214 hours/ns, 7.671 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.56     | 129.56     | 129.56     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094841   | 0.094841   | 0.094841   |   0.0 |  0.07
Output  | 0.00014208 | 0.00014208 | 0.00014208 |   0.0 |  0.00
Modify  | 0.61389    | 0.61389    | 0.61389    |   0.0 |  0.47
Other   |            | 0.09766    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24328e+06 ave 1.24328e+06 max 1.24328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243284
Ave neighs/atom = 155.41050
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 = 312.977594507213, Press = -0.737019499781186
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58333.126   -58333.126    -58653.48    -58653.48    309.83462    309.83462    45600.317    45600.317   -2736.1342   -2736.1342 
   35000   -58328.846   -58328.846   -58655.457   -58655.457    315.88594    315.88594    45566.657    45566.657    680.90095    680.90095 
Loop time of 132.418 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.652 ns/day, 36.783 hours/ns, 7.552 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    | 131.6      | 131.6      | 131.6      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096772   | 0.096772   | 0.096772   |   0.0 |  0.07
Output  | 0.00013271 | 0.00013271 | 0.00013271 |   0.0 |  0.00
Modify  | 0.62469    | 0.62469    | 0.62469    |   0.0 |  0.47
Other   |            | 0.1008     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24165e+06 ave 1.24165e+06 max 1.24165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241654
Ave neighs/atom = 155.20675
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 = 312.997498734798, Press = 1.41618668580633
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58328.846   -58328.846   -58655.457   -58655.457    315.88594    315.88594    45566.657    45566.657    680.90095    680.90095 
   36000    -58330.86    -58330.86   -58655.818   -58655.818    314.28798    314.28798    45569.853    45569.853    366.33327    366.33327 
Loop time of 134.903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.473 hours/ns, 7.413 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    | 134.06     | 134.06     | 134.06     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098246   | 0.098246   | 0.098246   |   0.0 |  0.07
Output  | 0.00013195 | 0.00013195 | 0.00013195 |   0.0 |  0.00
Modify  | 0.6391     | 0.6391     | 0.6391     |   0.0 |  0.47
Other   |            | 0.104      |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24289e+06 ave 1.24289e+06 max 1.24289e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242886
Ave neighs/atom = 155.36075
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 = 312.96223975467, Press = -0.447454981774541
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -58330.86    -58330.86   -58655.818   -58655.818    314.28798    314.28798    45569.853    45569.853    366.33327    366.33327 
   37000   -58333.758   -58333.758   -58654.156   -58654.156    309.87763    309.87763    45579.138    45579.138   -574.29915   -574.29915 
Loop time of 133.155 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.649 ns/day, 36.988 hours/ns, 7.510 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    | 132.32     | 132.32     | 132.32     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097862   | 0.097862   | 0.097862   |   0.0 |  0.07
Output  | 0.00013961 | 0.00013961 | 0.00013961 |   0.0 |  0.00
Modify  | 0.62966    | 0.62966    | 0.62966    |   0.0 |  0.47
Other   |            | 0.1024     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24242e+06 ave 1.24242e+06 max 1.24242e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242422
Ave neighs/atom = 155.30275
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 = 312.961050078266, Press = 0.380927916741169
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58333.758   -58333.758   -58654.156   -58654.156    309.87763    309.87763    45579.138    45579.138   -574.29915   -574.29915 
   38000    -58327.57    -58327.57   -58649.797   -58649.797    311.64615    311.64615    45565.451    45565.451    819.13778    819.13778 
Loop time of 141.446 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.611 ns/day, 39.291 hours/ns, 7.070 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.58     | 140.58     | 140.58     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098011   | 0.098011   | 0.098011   |   0.0 |  0.07
Output  | 0.00014397 | 0.00014397 | 0.00014397 |   0.0 |  0.00
Modify  | 0.66279    | 0.66279    | 0.66279    |   0.0 |  0.47
Other   |            | 0.1082     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24210e+06 ave  1.2421e+06 max  1.2421e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242104
Ave neighs/atom = 155.26300
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 = 312.978423280485, Press = 0.402612871249748
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -58327.57    -58327.57   -58649.797   -58649.797    311.64615    311.64615    45565.451    45565.451    819.13778    819.13778 
   39000   -58324.282   -58324.282   -58652.251   -58652.251    317.19881    317.19881    45582.924    45582.924   -818.64826   -818.64826 
Loop time of 125.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.688 ns/day, 34.894 hours/ns, 7.961 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.86     | 124.86     | 124.86     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09125    | 0.09125    | 0.09125    |   0.0 |  0.07
Output  | 0.00013519 | 0.00013519 | 0.00013519 |   0.0 |  0.00
Modify  | 0.58423    | 0.58423    | 0.58423    |   0.0 |  0.47
Other   |            | 0.08878    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24279e+06 ave 1.24279e+06 max 1.24279e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242794
Ave neighs/atom = 155.34925
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 = 312.998987963524, Press = -1.67317250902196
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58324.282   -58324.282   -58652.251   -58652.251    317.19881    317.19881    45582.924    45582.924   -818.64826   -818.64826 
   40000    -58334.64    -58334.64   -58656.484   -58656.484    311.27548    311.27548    45590.983    45590.983   -1794.4983   -1794.4983 
Loop time of 131.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.658 ns/day, 36.490 hours/ns, 7.612 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    | 130.58     | 130.58     | 130.58     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091943   | 0.091943   | 0.091943   |   0.0 |  0.07
Output  | 0.00015496 | 0.00015496 | 0.00015496 |   0.0 |  0.00
Modify  | 0.60413    | 0.60413    | 0.60413    |   0.0 |  0.46
Other   |            | 0.08973    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24212e+06 ave 1.24212e+06 max 1.24212e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242122
Ave neighs/atom = 155.26525
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 = 313.038997663688, Press = 2.08485166727439
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -58334.64    -58334.64   -58656.484   -58656.484    311.27548    311.27548    45590.983    45590.983   -1794.4983   -1794.4983 
   41000   -58331.228   -58331.228   -58656.707   -58656.707    314.79197    314.79197    45536.961    45536.961    3540.0343    3540.0343 
Loop time of 122.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.899 hours/ns, 8.194 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    | 121.29     | 121.29     | 121.29     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087551   | 0.087551   | 0.087551   |   0.0 |  0.07
Output  | 0.00023074 | 0.00023074 | 0.00023074 |   0.0 |  0.00
Modify  | 0.5688     | 0.5688     | 0.5688     |   0.0 |  0.47
Other   |            | 0.09146    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24196e+06 ave 1.24196e+06 max 1.24196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1241960
Ave neighs/atom = 155.24500
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45573.2857184694

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0