# 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 = 0.010 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_TiAlC__MO_736419017411_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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_736419017411_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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58723.778   -58723.778   -58985.523   -58985.523       253.15       253.15    45335.837    45335.837    6166.8782    6166.8782 
    1000   -58438.003   -58438.003   -58711.764   -58711.764    264.77196    264.77196    45559.982    45559.982   -2497.9383   -2497.9383 
Loop time of 396.488 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.136 hours/ns, 2.522 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    | 394.57     | 394.57     | 394.57     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30582    | 0.30582    | 0.30582    |   0.0 |  0.08
Output  | 0.00029515 | 0.00029515 | 0.00029515 |   0.0 |  0.00
Modify  | 1.4317     | 1.4317     | 1.4317     |   0.0 |  0.36
Other   |            | 0.177      |            |       |  0.04

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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58438.003   -58438.003   -58711.764   -58711.764    264.77196    264.77196    45559.982    45559.982   -2497.9383   -2497.9383 
    2000   -58464.596   -58464.596   -58716.159   -58716.159    243.30235    243.30235    45521.792    45521.792    399.54374    399.54374 
Loop time of 393.191 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.220 ns/day, 109.220 hours/ns, 2.543 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    | 391.29     | 391.29     | 391.29     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29902    | 0.29902    | 0.29902    |   0.0 |  0.08
Output  | 0.00038287 | 0.00038287 | 0.00038287 |   0.0 |  0.00
Modify  | 1.4296     | 1.4296     | 1.4296     |   0.0 |  0.36
Other   |            | 0.1763     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58464.596   -58464.596   -58716.159   -58716.159    243.30235    243.30235    45521.792    45521.792    399.54374    399.54374 
    3000   -58453.719   -58453.719    -58713.63    -58713.63    251.37656    251.37656    45517.769    45517.769    1123.1471    1123.1471 
Loop time of 400.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.353 hours/ns, 2.495 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    | 398.94     | 398.94     | 398.94     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29817    | 0.29817    | 0.29817    |   0.0 |  0.07
Output  | 0.00039132 | 0.00039132 | 0.00039132 |   0.0 |  0.00
Modify  | 1.4497     | 1.4497     | 1.4497     |   0.0 |  0.36
Other   |            | 0.178      |            |       |  0.04

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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58453.719   -58453.719    -58713.63    -58713.63    251.37656    251.37656    45517.769    45517.769    1123.1471    1123.1471 
    4000   -58455.751   -58455.751   -58721.655   -58721.655    257.17233    257.17233    45543.735    45543.735   -1732.3603   -1732.3603 
Loop time of 397.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.425 hours/ns, 2.516 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    | 395.6      | 395.6      | 395.6      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29836    | 0.29836    | 0.29836    |   0.0 |  0.08
Output  | 0.0003007  | 0.0003007  | 0.0003007  |   0.0 |  0.00
Modify  | 1.4538     | 1.4538     | 1.4538     |   0.0 |  0.37
Other   |            | 0.178      |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58455.751   -58455.751   -58721.655   -58721.655    257.17233    257.17233    45543.735    45543.735   -1732.3603   -1732.3603 
    5000   -58460.258   -58460.258   -58722.911   -58722.911    254.02758    254.02758     45504.11     45504.11    2197.9182    2197.9182 
Loop time of 401.651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.570 hours/ns, 2.490 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    | 399.71     | 399.71     | 399.71     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30032    | 0.30032    | 0.30032    |   0.0 |  0.07
Output  | 0.00031318 | 0.00031318 | 0.00031318 |   0.0 |  0.00
Modify  | 1.4577     | 1.4577     | 1.4577     |   0.0 |  0.36
Other   |            | 0.1791     |            |       |  0.04

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 = 252.508100358151, Press = -598.93879809358
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58460.258   -58460.258   -58722.911   -58722.911    254.02758    254.02758     45504.11     45504.11    2197.9182    2197.9182 
    6000   -58451.821   -58451.821   -58716.944   -58716.944    256.41728    256.41728    45547.744    45547.744   -1791.3346   -1791.3346 
Loop time of 397.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.411 hours/ns, 2.516 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    | 395.52     | 395.52     | 395.52     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29825    | 0.29825    | 0.29825    |   0.0 |  0.08
Output  | 0.00027843 | 0.00027843 | 0.00027843 |   0.0 |  0.00
Modify  | 1.4813     | 1.4813     | 1.4813     |   0.0 |  0.37
Other   |            | 0.1786     |            |       |  0.04

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 = 252.868000359414, Press = 32.2988719845145
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58451.821   -58451.821   -58716.944   -58716.944    256.41728    256.41728    45547.744    45547.744   -1791.3346   -1791.3346 
    7000   -58461.293   -58461.293   -58723.223   -58723.223    253.32905    253.32905    45536.022    45536.022   -1029.9235   -1029.9235 
Loop time of 394.839 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.678 hours/ns, 2.533 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    | 392.92     | 392.92     | 392.92     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29392    | 0.29392    | 0.29392    |   0.0 |  0.07
Output  | 0.00022237 | 0.00022237 | 0.00022237 |   0.0 |  0.00
Modify  | 1.4458     | 1.4458     | 1.4458     |   0.0 |  0.37
Other   |            | 0.1756     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002802028832, Press = -56.9560340953146
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58461.293   -58461.293   -58723.223   -58723.223    253.32905    253.32905    45536.022    45536.022   -1029.9235   -1029.9235 
    8000   -58453.384   -58453.384   -58717.798   -58717.798    255.73139    255.73139    45513.466    45513.466     1324.462     1324.462 
Loop time of 398.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.556 hours/ns, 2.513 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    | 396.07     | 396.07     | 396.07     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.296      | 0.296      | 0.296      |   0.0 |  0.07
Output  | 0.00022336 | 0.00022336 | 0.00022336 |   0.0 |  0.00
Modify  | 1.4625     | 1.4625     | 1.4625     |   0.0 |  0.37
Other   |            | 0.1765     |            |       |  0.04

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 = 253.123215387185, Press = -7.05313085574358
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58453.384   -58453.384   -58717.798   -58717.798    255.73139    255.73139    45513.466    45513.466     1324.462     1324.462 
    9000   -58457.834   -58457.834   -58725.821   -58725.821    259.18712    259.18712    45539.663    45539.663    -1407.017    -1407.017 
Loop time of 403.648 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.124 hours/ns, 2.477 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    | 401.67     | 401.67     | 401.67     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30031    | 0.30031    | 0.30031    |   0.0 |  0.07
Output  | 0.00030538 | 0.00030538 | 0.00030538 |   0.0 |  0.00
Modify  | 1.4962     | 1.4962     | 1.4962     |   0.0 |  0.37
Other   |            | 0.1785     |            |       |  0.04

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 = 253.041942266114, Press = -10.9728623301107
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58457.834   -58457.834   -58725.821   -58725.821    259.18712    259.18712    45539.663    45539.663    -1407.017    -1407.017 
   10000    -58459.49    -58459.49   -58719.918   -58719.918     251.8762     251.8762    45515.053    45515.053    1125.3821    1125.3821 
Loop time of 402.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.685 hours/ns, 2.487 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    | 400.1      | 400.1      | 400.1      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29807    | 0.29807    | 0.29807    |   0.0 |  0.07
Output  | 0.00022074 | 0.00022074 | 0.00022074 |   0.0 |  0.00
Modify  | 1.486      | 1.486      | 1.486      |   0.0 |  0.37
Other   |            | 0.1789     |            |       |  0.04

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 = 253.126620898898, Press = -13.0398087051889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    -58459.49    -58459.49   -58719.918   -58719.918     251.8762     251.8762    45515.053    45515.053    1125.3821    1125.3821 
   11000   -58453.205   -58453.205   -58715.788   -58715.788    253.96075    253.96075    45531.735    45531.735   -296.56992   -296.56992 
Loop time of 400.372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.214 hours/ns, 2.498 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    | 398.4      | 398.4      | 398.4      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29798    | 0.29798    | 0.29798    |   0.0 |  0.07
Output  | 0.00022586 | 0.00022586 | 0.00022586 |   0.0 |  0.00
Modify  | 1.4925     | 1.4925     | 1.4925     |   0.0 |  0.37
Other   |            | 0.1792     |            |       |  0.04

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 = 253.022613855432, Press = 0.476040448812045
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58453.205   -58453.205   -58715.788   -58715.788    253.96075    253.96075    45531.735    45531.735   -296.56992   -296.56992 
   12000   -58460.991   -58460.991   -58720.172   -58720.172    250.67089    250.67089    45544.482    45544.482   -1889.5689   -1889.5689 
Loop time of 400.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.151 hours/ns, 2.499 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    | 398.17     | 398.17     | 398.17     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30007    | 0.30007    | 0.30007    |   0.0 |  0.07
Output  | 0.00022797 | 0.00022797 | 0.00022797 |   0.0 |  0.00
Modify  | 1.4918     | 1.4918     | 1.4918     |   0.0 |  0.37
Other   |            | 0.1787     |            |       |  0.04

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 = 252.994746435779, Press = -16.4801540855188
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58460.991   -58460.991   -58720.172   -58720.172    250.67089    250.67089    45544.482    45544.482   -1889.5689   -1889.5689 
   13000   -58455.105   -58455.105   -58723.882   -58723.882     259.9512     259.9512    45490.742    45490.742     3670.164     3670.164 
Loop time of 410.236 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.954 hours/ns, 2.438 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    | 408.22     | 408.22     | 408.22     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30389    | 0.30389    | 0.30389    |   0.0 |  0.07
Output  | 0.00035112 | 0.00035112 | 0.00035112 |   0.0 |  0.00
Modify  | 1.5289     | 1.5289     | 1.5289     |   0.0 |  0.37
Other   |            | 0.1816     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.906839436841, Press = -1.02115924759394
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58455.105   -58455.105   -58723.882   -58723.882     259.9512     259.9512    45490.742    45490.742     3670.164     3670.164 
   14000   -58463.151   -58463.151   -58721.335   -58721.335    249.70627    249.70627    45537.136    45537.136    -1204.179    -1204.179 
Loop time of 413.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.209 ns/day, 114.890 hours/ns, 2.418 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    | 411.55     | 411.55     | 411.55     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.308      | 0.308      | 0.308      |   0.0 |  0.07
Output  | 0.00023071 | 0.00023071 | 0.00023071 |   0.0 |  0.00
Modify  | 1.5588     | 1.5588     | 1.5588     |   0.0 |  0.38
Other   |            | 0.1855     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.880781385993, Press = -3.5640612553871
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58463.151   -58463.151   -58721.335   -58721.335    249.70627    249.70627    45537.136    45537.136    -1204.179    -1204.179 
   15000   -58455.248   -58455.248   -58719.545   -58719.545    255.61799    255.61799    45524.455    45524.455    440.16829    440.16829 
Loop time of 406.769 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 112.991 hours/ns, 2.458 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    | 404.77     | 404.77     | 404.77     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30136    | 0.30136    | 0.30136    |   0.0 |  0.07
Output  | 0.00022152 | 0.00022152 | 0.00022152 |   0.0 |  0.00
Modify  | 1.5194     | 1.5194     | 1.5194     |   0.0 |  0.37
Other   |            | 0.1799     |            |       |  0.04

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 = 252.82552881714, Press = -6.01832579435855
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58455.248   -58455.248   -58719.545   -58719.545    255.61799    255.61799    45524.455    45524.455    440.16829    440.16829 
   16000   -58458.953   -58458.953   -58722.406   -58722.406    254.80233    254.80233    45520.155    45520.155    780.37403    780.37403 
Loop time of 406.654 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 112.959 hours/ns, 2.459 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    | 404.65     | 404.65     | 404.65     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30346    | 0.30346    | 0.30346    |   0.0 |  0.07
Output  | 0.00031771 | 0.00031771 | 0.00031771 |   0.0 |  0.00
Modify  | 1.5173     | 1.5173     | 1.5173     |   0.0 |  0.37
Other   |            | 0.1795     |            |       |  0.04

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 = 252.878093122768, Press = -1.66834987199905
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58458.953   -58458.953   -58722.406   -58722.406    254.80233    254.80233    45520.155    45520.155    780.37403    780.37403 
   17000   -58454.432   -58454.432   -58716.325   -58716.325    253.29392    253.29392    45551.354    45551.354   -2250.6688   -2250.6688 
Loop time of 408.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.488 hours/ns, 2.448 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    | 406.54     | 406.54     | 406.54     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30287    | 0.30287    | 0.30287    |   0.0 |  0.07
Output  | 0.00022531 | 0.00022531 | 0.00022531 |   0.0 |  0.00
Modify  | 1.5297     | 1.5297     | 1.5297     |   0.0 |  0.37
Other   |            | 0.1811     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.992745489098, Press = -5.85703136687372
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58454.432   -58454.432   -58716.325   -58716.325    253.29392    253.29392    45551.354    45551.354   -2250.6688   -2250.6688 
   18000   -58458.112   -58458.112   -58714.308   -58714.308    247.78276    247.78276    45491.704    45491.704    3524.7391    3524.7391 
Loop time of 409.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.681 hours/ns, 2.443 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    | 407.24     | 407.24     | 407.24     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30336    | 0.30336    | 0.30336    |   0.0 |  0.07
Output  | 0.0002268  | 0.0002268  | 0.0002268  |   0.0 |  0.00
Modify  | 1.5242     | 1.5242     | 1.5242     |   0.0 |  0.37
Other   |            | 0.1808     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.996795835425, Press = -4.58337198258302
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58458.112   -58458.112   -58714.308   -58714.308    247.78276    247.78276    45491.704    45491.704    3524.7391    3524.7391 
   19000   -58453.799   -58453.799   -58718.975   -58718.975     256.4681     256.4681    45543.791    45543.791    -1622.389    -1622.389 
Loop time of 408.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.365 hours/ns, 2.450 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    | 406.09     | 406.09     | 406.09     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30583    | 0.30583    | 0.30583    |   0.0 |  0.07
Output  | 0.00031132 | 0.00031132 | 0.00031132 |   0.0 |  0.00
Modify  | 1.5309     | 1.5309     | 1.5309     |   0.0 |  0.38
Other   |            | 0.1819     |            |       |  0.04

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 = 252.986185023017, Press = 1.05309683607272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58453.799   -58453.799   -58718.975   -58718.975     256.4681     256.4681    45543.791    45543.791    -1622.389    -1622.389 
   20000   -58456.086   -58456.086   -58718.162   -58718.162     253.4697     253.4697    45533.687    45533.687   -613.41139   -613.41139 
Loop time of 403.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.080 hours/ns, 2.478 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    | 401.51     | 401.51     | 401.51     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.298      | 0.298      | 0.298      |   0.0 |  0.07
Output  | 0.00024932 | 0.00024932 | 0.00024932 |   0.0 |  0.00
Modify  | 1.4971     | 1.4971     | 1.4971     |   0.0 |  0.37
Other   |            | 0.1797     |            |       |  0.04

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 = 252.956875235886, Press = -6.38483782601833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58456.086   -58456.086   -58718.162   -58718.162     253.4697     253.4697    45533.687    45533.687   -613.41139   -613.41139 
   21000   -58457.926   -58457.926   -58719.759   -58719.759    253.23578    253.23578    45508.475    45508.475     1842.335     1842.335 
Loop time of 403.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 111.949 hours/ns, 2.481 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    | 401.04     | 401.04     | 401.04     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30023    | 0.30023    | 0.30023    |   0.0 |  0.07
Output  | 0.00027583 | 0.00027583 | 0.00027583 |   0.0 |  0.00
Modify  | 1.4925     | 1.4925     | 1.4925     |   0.0 |  0.37
Other   |            | 0.1779     |            |       |  0.04

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 = 252.984760899432, Press = -0.669833582262063
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58457.926   -58457.926   -58719.759   -58719.759    253.23578    253.23578    45508.475    45508.475     1842.335     1842.335 
   22000    -58454.52    -58454.52   -58717.985   -58717.985    254.81405    254.81405    45552.248    45552.248   -2422.6344   -2422.6344 
Loop time of 410.724 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.210 ns/day, 114.090 hours/ns, 2.435 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    | 408.7      | 408.7      | 408.7      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30491    | 0.30491    | 0.30491    |   0.0 |  0.07
Output  | 0.00023224 | 0.00023224 | 0.00023224 |   0.0 |  0.00
Modify  | 1.5367     | 1.5367     | 1.5367     |   0.0 |  0.37
Other   |            | 0.1823     |            |       |  0.04

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 = 252.958522154235, Press = -2.71506520168566
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    -58454.52    -58454.52   -58717.985   -58717.985    254.81405    254.81405    45552.248    45552.248   -2422.6344   -2422.6344 
   23000   -58461.011   -58461.011   -58721.479   -58721.479    251.91475    251.91475    45494.139    45494.139    2989.2668    2989.2668 
Loop time of 405.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.586 hours/ns, 2.467 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    | 403.32     | 403.32     | 403.32     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30066    | 0.30066    | 0.30066    |   0.0 |  0.07
Output  | 0.0002249  | 0.0002249  | 0.0002249  |   0.0 |  0.00
Modify  | 1.5115     | 1.5115     | 1.5115     |   0.0 |  0.37
Other   |            | 0.1795     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.90902118475, Press = -5.7035304663377
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58461.011   -58461.011   -58721.479   -58721.479    251.91475    251.91475    45494.139    45494.139    2989.2668    2989.2668 
   24000   -58457.949   -58457.949    -58720.17    -58720.17    253.61056    253.61056    45528.301    45528.301   -72.599158   -72.599158 
Loop time of 404.648 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.402 hours/ns, 2.471 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    | 402.64     | 402.64     | 402.64     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30195    | 0.30195    | 0.30195    |   0.0 |  0.07
Output  | 0.00030698 | 0.00030698 | 0.00030698 |   0.0 |  0.00
Modify  | 1.5264     | 1.5264     | 1.5264     |   0.0 |  0.38
Other   |            | 0.1805     |            |       |  0.04

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 = 252.90240425277, Press = 2.8240898229238
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58457.949   -58457.949    -58720.17    -58720.17    253.61056    253.61056    45528.301    45528.301   -72.599158   -72.599158 
   25000   -58452.268   -58452.268   -58716.083   -58716.083    255.15198    255.15198    45542.305    45542.305     -1311.31     -1311.31 
Loop time of 405.199 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.555 hours/ns, 2.468 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    | 403.2      | 403.2      | 403.2      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30346    | 0.30346    | 0.30346    |   0.0 |  0.07
Output  | 0.00022523 | 0.00022523 | 0.00022523 |   0.0 |  0.00
Modify  | 1.5108     | 1.5108     | 1.5108     |   0.0 |  0.37
Other   |            | 0.1808     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.870743306802, Press = -3.8390745710917
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58452.268   -58452.268   -58716.083   -58716.083    255.15198    255.15198    45542.305    45542.305     -1311.31     -1311.31 
   26000   -58457.404   -58457.404   -58720.935   -58720.935    254.87756    254.87756    45508.488    45508.488    1719.6957    1719.6957 
Loop time of 408.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.384 hours/ns, 2.450 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    | 406.17     | 406.17     | 406.17     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30337    | 0.30337    | 0.30337    |   0.0 |  0.07
Output  | 0.00030838 | 0.00030838 | 0.00030838 |   0.0 |  0.00
Modify  | 1.5277     | 1.5277     | 1.5277     |   0.0 |  0.37
Other   |            | 0.1805     |            |       |  0.04

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 = 252.900629221342, Press = -1.41473305425508
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58457.404   -58457.404   -58720.935   -58720.935    254.87756    254.87756    45508.488    45508.488    1719.6957    1719.6957 
   27000   -58451.248   -58451.248   -58715.937   -58715.937    255.99726    255.99726    45544.407    45544.407   -1526.2747   -1526.2747 
Loop time of 405.922 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.756 hours/ns, 2.464 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    | 403.94     | 403.94     | 403.94     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29994    | 0.29994    | 0.29994    |   0.0 |  0.07
Output  | 0.00022652 | 0.00022652 | 0.00022652 |   0.0 |  0.00
Modify  | 1.5017     | 1.5017     | 1.5017     |   0.0 |  0.37
Other   |            | 0.1786     |            |       |  0.04

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 = 252.965369084117, Press = -1.27551814842507
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58451.248   -58451.248   -58715.937   -58715.937    255.99726    255.99726    45544.407    45544.407   -1526.2747   -1526.2747 
   28000   -58456.045   -58456.045   -58717.529   -58717.529    252.89764    252.89764    45515.162    45515.162    1185.4976    1185.4976 
Loop time of 407.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.278 hours/ns, 2.452 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    | 405.78     | 405.78     | 405.78     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30465    | 0.30465    | 0.30465    |   0.0 |  0.07
Output  | 0.00030967 | 0.00030967 | 0.00030967 |   0.0 |  0.00
Modify  | 1.5398     | 1.5398     | 1.5398     |   0.0 |  0.38
Other   |            | 0.1809     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.99196210412, Press = -4.95146365491068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58456.045   -58456.045   -58717.529   -58717.529    252.89764    252.89764    45515.162    45515.162    1185.4976    1185.4976 
   29000   -58459.997   -58459.997   -58718.999   -58718.999     250.4972     250.4972    45502.945    45502.945    2213.3324    2213.3324 
Loop time of 405.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.642 hours/ns, 2.466 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    | 403.52     | 403.52     | 403.52     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2996     | 0.2996     | 0.2996     |   0.0 |  0.07
Output  | 0.00021782 | 0.00021782 | 0.00021782 |   0.0 |  0.00
Modify  | 1.5143     | 1.5143     | 1.5143     |   0.0 |  0.37
Other   |            | 0.1797     |            |       |  0.04

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 = 252.998756617023, Press = 2.86118546062024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58459.997   -58459.997   -58718.999   -58718.999     250.4972     250.4972    45502.945    45502.945    2213.3324    2213.3324 
   30000   -58454.475   -58454.475    -58717.26    -58717.26    254.15554    254.15554    45554.175    45554.175   -2550.7534   -2550.7534 
Loop time of 408.154 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.376 hours/ns, 2.450 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    | 406.16     | 406.16     | 406.16     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30315    | 0.30315    | 0.30315    |   0.0 |  0.07
Output  | 0.00022927 | 0.00022927 | 0.00022927 |   0.0 |  0.00
Modify  | 1.5144     | 1.5144     | 1.5144     |   0.0 |  0.37
Other   |            | 0.1801     |            |       |  0.04

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 = 252.975224810861, Press = -2.60529092586482
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58454.475   -58454.475    -58717.26    -58717.26    254.15554    254.15554    45554.175    45554.175   -2550.7534   -2550.7534 
   31000   -58461.544   -58461.544   -58720.434   -58720.434    250.38884    250.38884    45502.469    45502.469    2168.4501    2168.4501 
Loop time of 401.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.483 hours/ns, 2.492 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    | 399.37     | 399.37     | 399.37     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29938    | 0.29938    | 0.29938    |   0.0 |  0.07
Output  | 0.00026415 | 0.00026415 | 0.00026415 |   0.0 |  0.00
Modify  | 1.4917     | 1.4917     | 1.4917     |   0.0 |  0.37
Other   |            | 0.1783     |            |       |  0.04

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 = 252.938945542637, Press = -1.86027878323191
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58461.544   -58461.544   -58720.434   -58720.434    250.38884    250.38884    45502.469    45502.469    2168.4501    2168.4501 
   32000    -58460.43    -58460.43   -58724.176   -58724.176    255.08547    255.08547    45535.655    45535.655   -982.75499   -982.75499 
Loop time of 402.389 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.775 hours/ns, 2.485 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    | 400.42     | 400.42     | 400.42     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29838    | 0.29838    | 0.29838    |   0.0 |  0.07
Output  | 0.00023377 | 0.00023377 | 0.00023377 |   0.0 |  0.00
Modify  | 1.4894     | 1.4894     | 1.4894     |   0.0 |  0.37
Other   |            | 0.1779     |            |       |  0.04

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 = 252.938345594324, Press = 0.0609935273489987
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    -58460.43    -58460.43   -58724.176   -58724.176    255.08547    255.08547    45535.655    45535.655   -982.75499   -982.75499 
   33000   -58456.399   -58456.399   -58719.835   -58719.835    254.78513    254.78513    45535.436    45535.436   -827.74436   -827.74436 
Loop time of 401.575 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.549 hours/ns, 2.490 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    | 399.59     | 399.59     | 399.59     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29916    | 0.29916    | 0.29916    |   0.0 |  0.07
Output  | 0.00029717 | 0.00029717 | 0.00029717 |   0.0 |  0.00
Modify  | 1.5037     | 1.5037     | 1.5037     |   0.0 |  0.37
Other   |            | 0.1779     |            |       |  0.04

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 = 252.949299241988, Press = -3.38302800376233
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58456.399   -58456.399   -58719.835   -58719.835    254.78513    254.78513    45535.436    45535.436   -827.74436   -827.74436 
   34000   -58457.678   -58457.678   -58719.023   -58719.023    252.76258    252.76258    45478.756    45478.756     4579.504     4579.504 
Loop time of 400.018 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.116 hours/ns, 2.500 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    | 398.07     | 398.07     | 398.07     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29661    | 0.29661    | 0.29661    |   0.0 |  0.07
Output  | 0.00023703 | 0.00023703 | 0.00023703 |   0.0 |  0.00
Modify  | 1.472      | 1.472      | 1.472      |   0.0 |  0.37
Other   |            | 0.1767     |            |       |  0.04

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 = 252.943511460102, Press = 1.06539679556162
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58457.678   -58457.678   -58719.023   -58719.023    252.76258    252.76258    45478.756    45478.756     4579.504     4579.504 
   35000   -58464.868   -58464.868   -58723.933   -58723.933    250.55757    250.55757    45558.519    45558.519   -3365.1978   -3365.1978 
Loop time of 405.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.629 hours/ns, 2.466 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    | 403.47     | 403.47     | 403.47     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30176    | 0.30176    | 0.30176    |   0.0 |  0.07
Output  | 0.00032788 | 0.00032788 | 0.00032788 |   0.0 |  0.00
Modify  | 1.515      | 1.515      | 1.515      |   0.0 |  0.37
Other   |            | 0.1787     |            |       |  0.04

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 = 252.933507129178, Press = -0.984452248363973
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58464.868   -58464.868   -58723.933   -58723.933    250.55757    250.55757    45558.519    45558.519   -3365.1978   -3365.1978 
   36000   -58453.098   -58453.098   -58718.399   -58718.399    256.58909    256.58909     45516.33     45516.33    950.58406    950.58406 
Loop time of 402.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.836 hours/ns, 2.484 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    | 400.63     | 400.63     | 400.63     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29918    | 0.29918    | 0.29918    |   0.0 |  0.07
Output  | 0.0002211  | 0.0002211  | 0.0002211  |   0.0 |  0.00
Modify  | 1.505      | 1.505      | 1.505      |   0.0 |  0.37
Other   |            | 0.1793     |            |       |  0.04

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 = 252.917779174548, Press = -1.97389819047365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58453.098   -58453.098   -58718.399   -58718.399    256.58909    256.58909     45516.33     45516.33    950.58406    950.58406 
   37000   -58460.136   -58460.136   -58722.996   -58722.996    254.22848    254.22848    45525.315    45525.315   -43.402475   -43.402475 
Loop time of 403.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.194 hours/ns, 2.476 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    | 401.92     | 401.92     | 401.92     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30058    | 0.30058    | 0.30058    |   0.0 |  0.07
Output  | 0.00023118 | 0.00023118 | 0.00023118 |   0.0 |  0.00
Modify  | 1.4991     | 1.4991     | 1.4991     |   0.0 |  0.37
Other   |            | 0.1795     |            |       |  0.04

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 = 252.924651701755, Press = -0.00537261370908889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58460.136   -58460.136   -58722.996   -58722.996    254.22848    254.22848    45525.315    45525.315   -43.402475   -43.402475 
   38000   -58453.857   -58453.857   -58715.336   -58715.336    252.89265    252.89265    45544.243    45544.243   -1473.4593   -1473.4593 
Loop time of 397.097 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.305 hours/ns, 2.518 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    | 395.16     | 395.16     | 395.16     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29626    | 0.29626    | 0.29626    |   0.0 |  0.07
Output  | 0.00031586 | 0.00031586 | 0.00031586 |   0.0 |  0.00
Modify  | 1.4633     | 1.4633     | 1.4633     |   0.0 |  0.37
Other   |            | 0.176      |            |       |  0.04

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 = 252.924364163017, Press = -2.30645790128741
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58453.857   -58453.857   -58715.336   -58715.336    252.89265    252.89265    45544.243    45544.243   -1473.4593   -1473.4593 
   39000   -58459.164   -58459.164   -58721.784   -58721.784    253.99631    253.99631    45478.409    45478.409    4491.5125    4491.5125 
Loop time of 397.848 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.513 hours/ns, 2.514 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    | 395.91     | 395.91     | 395.91     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29585    | 0.29585    | 0.29585    |   0.0 |  0.07
Output  | 0.00022543 | 0.00022543 | 0.00022543 |   0.0 |  0.00
Modify  | 1.4691     | 1.4691     | 1.4691     |   0.0 |  0.37
Other   |            | 0.1751     |            |       |  0.04

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 = 252.911433251618, Press = -0.363234482821218
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58459.164   -58459.164   -58721.784   -58721.784    253.99631    253.99631    45478.409    45478.409    4491.5125    4491.5125 
   40000   -58455.882   -58455.882   -58719.217   -58719.217     254.6879     254.6879    45562.913    45562.913   -3406.8504   -3406.8504 
Loop time of 401.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.424 hours/ns, 2.493 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    | 399.15     | 399.15     | 399.15     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29902    | 0.29902    | 0.29902    |   0.0 |  0.07
Output  | 0.00022273 | 0.00022273 | 0.00022273 |   0.0 |  0.00
Modify  | 1.4959     | 1.4959     | 1.4959     |   0.0 |  0.37
Other   |            | 0.1791     |            |       |  0.04

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 = 252.900750852016, Press = 0.404504635586732
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58455.882   -58455.882   -58719.217   -58719.217     254.6879     254.6879    45562.913    45562.913   -3406.8504   -3406.8504 
   41000   -58454.701   -58454.701   -58715.714   -58715.714     252.4418     252.4418    45524.007    45524.007    451.08083    451.08083 
Loop time of 400.538 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.261 hours/ns, 2.497 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    | 398.58     | 398.58     | 398.58     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29921    | 0.29921    | 0.29921    |   0.0 |  0.07
Output  | 0.00022964 | 0.00022964 | 0.00022964 |   0.0 |  0.00
Modify  | 1.4852     | 1.4852     | 1.4852     |   0.0 |  0.37
Other   |            | 0.178      |            |       |  0.04

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 = 252.878567067235, Press = -1.81643003430149
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   41000   -58454.701   -58454.701   -58715.714   -58715.714     252.4418     252.4418    45524.007    45524.007    451.08083    451.08083 
   42000   -58460.136   -58460.136   -58718.916   -58718.916    250.28212    250.28212     45518.92     45518.92    639.24647    639.24647 
Loop time of 402.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 111.894 hours/ns, 2.483 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    | 400.83     | 400.83     | 400.83     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2998     | 0.2998     | 0.2998     |   0.0 |  0.07
Output  | 0.00027546 | 0.00027546 | 0.00027546 |   0.0 |  0.00
Modify  | 1.5071     | 1.5071     | 1.5071     |   0.0 |  0.37
Other   |            | 0.1782     |            |       |  0.04

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 = 252.88828995982, Press = -0.133908525313598
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   42000   -58460.136   -58460.136   -58718.916   -58718.916    250.28212    250.28212     45518.92     45518.92    639.24647    639.24647 
   43000   -58452.721   -58452.721   -58715.506   -58715.506    254.15598    254.15598    45551.773    45551.773   -2130.3324   -2130.3324 
Loop time of 398.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.570 hours/ns, 2.512 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    | 396.11     | 396.11     | 396.11     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29723    | 0.29723    | 0.29723    |   0.0 |  0.07
Output  | 0.00022272 | 0.00022272 | 0.00022272 |   0.0 |  0.00
Modify  | 1.4685     | 1.4685     | 1.4685     |   0.0 |  0.37
Other   |            | 0.1763     |            |       |  0.04

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 = 252.919201919367, Press = -1.53181782600924
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   43000   -58452.721   -58452.721   -58715.506   -58715.506    254.15598    254.15598    45551.773    45551.773   -2130.3324   -2130.3324 
   44000   -58459.236   -58459.236   -58717.616   -58717.616    249.89477    249.89477     45487.02     45487.02    3889.9266    3889.9266 
Loop time of 390.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.221 ns/day, 108.550 hours/ns, 2.559 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    | 388.86     | 388.86     | 388.86     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29561    | 0.29561    | 0.29561    |   0.0 |  0.08
Output  | 0.00022773 | 0.00022773 | 0.00022773 |   0.0 |  0.00
Modify  | 1.4482     | 1.4482     | 1.4482     |   0.0 |  0.37
Other   |            | 0.1749     |            |       |  0.04

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 = 252.941009114019, Press = -1.33788650524475
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   44000   -58459.236   -58459.236   -58717.616   -58717.616    249.89477    249.89477     45487.02     45487.02    3889.9266    3889.9266 
   45000   -58458.168   -58458.168   -58719.804   -58719.804    253.04435    253.04435    45545.482    45545.482   -1711.8813   -1711.8813 
Loop time of 391.888 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.220 ns/day, 108.858 hours/ns, 2.552 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    | 389.96     | 389.96     | 389.96     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29603    | 0.29603    | 0.29603    |   0.0 |  0.08
Output  | 0.00030373 | 0.00030373 | 0.00030373 |   0.0 |  0.00
Modify  | 1.4536     | 1.4536     | 1.4536     |   0.0 |  0.37
Other   |            | 0.1758     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.958274780173, Press = 0.838441374727434
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   45000   -58458.168   -58458.168   -58719.804   -58719.804    253.04435    253.04435    45545.482    45545.482   -1711.8813   -1711.8813 
   46000   -58450.592   -58450.592   -58712.031   -58712.031    252.85458    252.85458     45532.39     45532.39   -117.15329   -117.15329 
Loop time of 404.027 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.230 hours/ns, 2.475 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    | 402.04     | 402.04     | 402.04     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30025    | 0.30025    | 0.30025    |   0.0 |  0.07
Output  | 0.0003041  | 0.0003041  | 0.0003041  |   0.0 |  0.00
Modify  | 1.509      | 1.509      | 1.509      |   0.0 |  0.37
Other   |            | 0.1784     |            |       |  0.04

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 = 252.965089880754, Press = -1.54593154851471
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   46000   -58450.592   -58450.592   -58712.031   -58712.031    252.85458    252.85458     45532.39     45532.39   -117.15329   -117.15329 
   47000   -58459.029   -58459.029    -58720.17    -58720.17    252.56612    252.56612    45516.813    45516.813    959.09802    959.09802 
Loop time of 405.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.504 hours/ns, 2.469 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    | 403.03     | 403.03     | 403.03     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30194    | 0.30194    | 0.30194    |   0.0 |  0.07
Output  | 0.0002243  | 0.0002243  | 0.0002243  |   0.0 |  0.00
Modify  | 1.5077     | 1.5077     | 1.5077     |   0.0 |  0.37
Other   |            | 0.1792     |            |       |  0.04

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 = 252.993714968454, Press = -0.408146569080409
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   47000   -58459.029   -58459.029    -58720.17    -58720.17    252.56612    252.56612    45516.813    45516.813    959.09802    959.09802 
   48000   -58446.875   -58446.875   -58714.259   -58714.259    258.60374    258.60374    45545.969    45545.969    -1367.543    -1367.543 
Loop time of 402.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.842 hours/ns, 2.484 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    | 400.63     | 400.63     | 400.63     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30234    | 0.30234    | 0.30234    |   0.0 |  0.08
Output  | 0.00028052 | 0.00028052 | 0.00028052 |   0.0 |  0.00
Modify  | 1.5178     | 1.5178     | 1.5178     |   0.0 |  0.38
Other   |            | 0.1798     |            |       |  0.04

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 = 253.011365183478, Press = -0.809838445006628
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   48000   -58446.875   -58446.875   -58714.259   -58714.259    258.60374    258.60374    45545.969    45545.969    -1367.543    -1367.543 
   49000   -58459.529   -58459.529   -58718.169   -58718.169    250.14658    250.14658    45510.537    45510.537    1554.9017    1554.9017 
Loop time of 405.698 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.694 hours/ns, 2.465 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    | 403.69     | 403.69     | 403.69     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30275    | 0.30275    | 0.30275    |   0.0 |  0.07
Output  | 0.00030908 | 0.00030908 | 0.00030908 |   0.0 |  0.00
Modify  | 1.5243     | 1.5243     | 1.5243     |   0.0 |  0.38
Other   |            | 0.1802     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.029462281614, Press = -1.62563754529097
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   49000   -58459.529   -58459.529   -58718.169   -58718.169    250.14658    250.14658    45510.537    45510.537    1554.9017    1554.9017 
   50000   -58453.809   -58453.809   -58715.745   -58715.745    253.33474    253.33474     45529.64     45529.64    -135.6288    -135.6288 
Loop time of 398.851 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.792 hours/ns, 2.507 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    | 396.89     | 396.89     | 396.89     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29829    | 0.29829    | 0.29829    |   0.0 |  0.07
Output  | 0.00023681 | 0.00023681 | 0.00023681 |   0.0 |  0.00
Modify  | 1.4836     | 1.4836     | 1.4836     |   0.0 |  0.37
Other   |            | 0.178      |            |       |  0.04

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 = 253.042934212123, Press = 0.967494547813885
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   50000   -58453.809   -58453.809   -58715.745   -58715.745    253.33474    253.33474     45529.64     45529.64    -135.6288    -135.6288 
   51000   -58457.576   -58457.576   -58715.191   -58715.191     249.1552     249.1552    45544.473    45544.473   -1574.8745   -1574.8745 
Loop time of 394.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.460 hours/ns, 2.538 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    | 392.13     | 392.13     | 392.13     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2927     | 0.2927     | 0.2927     |   0.0 |  0.07
Output  | 0.00023336 | 0.00023336 | 0.00023336 |   0.0 |  0.00
Modify  | 1.4536     | 1.4536     | 1.4536     |   0.0 |  0.37
Other   |            | 0.1764     |            |       |  0.04

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 = 253.046283280428, Press = -1.93767107756022
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   51000   -58457.576   -58457.576   -58715.191   -58715.191     249.1552     249.1552    45544.473    45544.473   -1574.8745   -1574.8745 
   52000   -58456.277   -58456.277   -58720.473   -58720.473    255.52045    255.52045    45503.625    45503.625    2242.5761    2242.5761 
Loop time of 399.558 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 110.988 hours/ns, 2.503 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    | 397.59     | 397.59     | 397.59     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29843    | 0.29843    | 0.29843    |   0.0 |  0.07
Output  | 0.00022652 | 0.00022652 | 0.00022652 |   0.0 |  0.00
Modify  | 1.4929     | 1.4929     | 1.4929     |   0.0 |  0.37
Other   |            | 0.1778     |            |       |  0.04

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 = 253.045888247179, Press = -0.243035509264186
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   52000   -58456.277   -58456.277   -58720.473   -58720.473    255.52045    255.52045    45503.625    45503.625    2242.5761    2242.5761 
   53000   -58452.857   -58452.857   -58719.936   -58719.936    258.30944    258.30944    45549.123    45549.123   -1992.3874   -1992.3874 
Loop time of 398.898 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.805 hours/ns, 2.507 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    | 396.94     | 396.94     | 396.94     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29794    | 0.29794    | 0.29794    |   0.0 |  0.07
Output  | 0.00022229 | 0.00022229 | 0.00022229 |   0.0 |  0.00
Modify  | 1.4845     | 1.4845     | 1.4845     |   0.0 |  0.37
Other   |            | 0.1785     |            |       |  0.04

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 = 253.044968851436, Press = -0.434856325183477
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   53000   -58452.857   -58452.857   -58719.936   -58719.936    258.30944    258.30944    45549.123    45549.123   -1992.3874   -1992.3874 
   54000    -58460.79    -58460.79   -58717.897   -58717.897    248.66425    248.66425    45518.239    45518.239     817.1672     817.1672 
Loop time of 395.331 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.814 hours/ns, 2.530 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    | 393.39     | 393.39     | 393.39     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29385    | 0.29385    | 0.29385    |   0.0 |  0.07
Output  | 0.00022845 | 0.00022845 | 0.00022845 |   0.0 |  0.00
Modify  | 1.4655     | 1.4655     | 1.4655     |   0.0 |  0.37
Other   |            | 0.1763     |            |       |  0.04

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 = 253.049352682897, Press = -1.47477005294155
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 
   54000    -58460.79    -58460.79   -58717.897   -58717.897    248.66425    248.66425    45518.239    45518.239     817.1672     817.1672 
   55000   -58457.793   -58457.793    -58717.01    -58717.01     250.7048     250.7048    45522.361    45522.361    552.24555    552.24555 
Loop time of 398.493 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.692 hours/ns, 2.509 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    | 396.52     | 396.52     | 396.52     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29821    | 0.29821    | 0.29821    |   0.0 |  0.07
Output  | 0.00024969 | 0.00024969 | 0.00024969 |   0.0 |  0.00
Modify  | 1.4916     | 1.4916     | 1.4916     |   0.0 |  0.37
Other   |            | 0.1784     |            |       |  0.04

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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45527.057407512

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0