# 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 3.565719366073609*${_u_distance}
variable latticeconst_converted equal 3.565719366073609*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571936607361
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
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 (35.657194 35.657194 35.657194)
  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 (35.657194 35.657194 35.657194)
  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_ErhartAlbe_2005_SiC__MO_903987585848_005
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 45335.8204157622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8204157622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8204157622 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_903987585848_005#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58723.815   -58723.815   -58985.559   -58985.559       253.15       253.15     45335.82     45335.82    6166.6738    6166.6738 
    1000    -58438.04    -58438.04   -58711.803   -58711.803    264.77371    264.77371    45559.962    45559.962   -2497.9733   -2497.9733 
Loop time of 285.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.303 ns/day, 79.316 hours/ns, 3.502 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 283.48     | 283.48     | 283.48     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26858    | 0.26858    | 0.26858    |   0.0 |  0.09
Output  | 0.00026632 | 0.00026632 | 0.00026632 |   0.0 |  0.00
Modify  | 1.5995     | 1.5995     | 1.5995     |   0.0 |  0.56
Other   |            | 0.1878     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58438.04    -58438.04   -58711.803   -58711.803    264.77371    264.77371    45559.962    45559.962   -2497.9733   -2497.9733 
    2000   -58464.633   -58464.633   -58716.199   -58716.199    243.30482    243.30482    45521.772    45521.772    399.53992    399.53992 
Loop time of 286.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.302 ns/day, 79.560 hours/ns, 3.491 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.34     | 284.34     | 284.34     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26847    | 0.26847    | 0.26847    |   0.0 |  0.09
Output  | 0.00033946 | 0.00033946 | 0.00033946 |   0.0 |  0.00
Modify  | 1.6157     | 1.6157     | 1.6157     |   0.0 |  0.56
Other   |            | 0.188      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688290.0 ave      688290 max      688290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688290
Ave neighs/atom = 86.036250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58464.633   -58464.633   -58716.199   -58716.199    243.30482    243.30482    45521.772    45521.772    399.53992    399.53992 
    3000   -58453.756   -58453.756   -58713.666   -58713.666    251.37562    251.37562    45517.749    45517.749    1123.1439    1123.1439 
Loop time of 286.424 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.302 ns/day, 79.562 hours/ns, 3.491 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.36     | 284.36     | 284.36     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26809    | 0.26809    | 0.26809    |   0.0 |  0.09
Output  | 0.00034046 | 0.00034046 | 0.00034046 |   0.0 |  0.00
Modify  | 1.6068     | 1.6068     | 1.6068     |   0.0 |  0.56
Other   |            | 0.1874     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688212.0 ave      688212 max      688212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688212
Ave neighs/atom = 86.026500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58453.756   -58453.756   -58713.666   -58713.666    251.37562    251.37562    45517.749    45517.749    1123.1439    1123.1439 
    4000   -58455.788   -58455.788   -58721.689   -58721.689    257.16988    257.16988    45543.716    45543.716   -1732.2001   -1732.2001 
Loop time of 273.081 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.856 hours/ns, 3.662 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    | 271.12     | 271.12     | 271.12     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2607     | 0.2607     | 0.2607     |   0.0 |  0.10
Output  | 0.0002585  | 0.0002585  | 0.0002585  |   0.0 |  0.00
Modify  | 1.5182     | 1.5182     | 1.5182     |   0.0 |  0.56
Other   |            | 0.1811     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688272.0 ave      688272 max      688272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688272
Ave neighs/atom = 86.034000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58455.788   -58455.788   -58721.689   -58721.689    257.16988    257.16988    45543.716    45543.716   -1732.2001   -1732.2001 
    5000   -58460.295   -58460.295   -58722.951   -58722.951    254.03136    254.03136     45504.09     45504.09    2197.9046    2197.9046 
Loop time of 287.273 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.301 ns/day, 79.798 hours/ns, 3.481 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 285.2      | 285.2      | 285.2      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27188    | 0.27188    | 0.27188    |   0.0 |  0.09
Output  | 0.00030749 | 0.00030749 | 0.00030749 |   0.0 |  0.00
Modify  | 1.6138     | 1.6138     | 1.6138     |   0.0 |  0.56
Other   |            | 0.1878     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688258.0 ave      688258 max      688258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688258
Ave neighs/atom = 86.032250
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 = 252.508226896558, Press = -598.939347958944
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58460.295   -58460.295   -58722.951   -58722.951    254.03136    254.03136     45504.09     45504.09    2197.9046    2197.9046 
    6000   -58451.858   -58451.858   -58716.982   -58716.982    256.41782    256.41782    45547.727    45547.727   -1791.5916   -1791.5916 
Loop time of 255.496 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.971 hours/ns, 3.914 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    | 253.65     | 253.65     | 253.65     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25087    | 0.25087    | 0.25087    |   0.0 |  0.10
Output  | 0.00026919 | 0.00026919 | 0.00026919 |   0.0 |  0.00
Modify  | 1.4212     | 1.4212     | 1.4212     |   0.0 |  0.56
Other   |            | 0.1693     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688274.0 ave      688274 max      688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 86.034250
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 = 252.868001673246, Press = 32.2969681788549
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58451.858   -58451.858   -58716.982   -58716.982    256.41782    256.41782    45547.727    45547.727   -1791.5916   -1791.5916 
    7000    -58461.33    -58461.33    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6534   -1029.6534 
Loop time of 283.235 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.676 hours/ns, 3.531 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 281.17     | 281.17     | 281.17     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26792    | 0.26792    | 0.26792    |   0.0 |  0.09
Output  | 0.00023252 | 0.00023252 | 0.00023252 |   0.0 |  0.00
Modify  | 1.615      | 1.615      | 1.615      |   0.0 |  0.57
Other   |            | 0.1849     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688274.0 ave      688274 max      688274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688274
Ave neighs/atom = 86.034250
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 = 253.002804406662, Press = -56.9565659130843
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -58461.33    -58461.33    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6534   -1029.6534 
    8000   -58453.421   -58453.421   -58717.825   -58717.825    255.72136    255.72136    45513.448    45513.448    1324.5664    1324.5664 
Loop time of 242.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.288 hours/ns, 4.128 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.52     | 240.52     | 240.52     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23889    | 0.23889    | 0.23889    |   0.0 |  0.10
Output  | 0.00022759 | 0.00022759 | 0.00022759 |   0.0 |  0.00
Modify  | 1.311      | 1.311      | 1.311      |   0.0 |  0.54
Other   |            | 0.162      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688204.0 ave      688204 max      688204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688204
Ave neighs/atom = 86.025500
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 = 253.123207424163, Press = -7.05320057251107
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58453.421   -58453.421   -58717.825   -58717.825    255.72136    255.72136    45513.448    45513.448    1324.5664    1324.5664 
    9000   -58457.871   -58457.871   -58725.864   -58725.864    259.19265    259.19265    45539.645    45539.645   -1407.0922   -1407.0922 
Loop time of 241.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.187 hours/ns, 4.134 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.17     | 240.17     | 240.17     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23674    | 0.23674    | 0.23674    |   0.0 |  0.10
Output  | 0.00022683 | 0.00022683 | 0.00022683 |   0.0 |  0.00
Modify  | 1.3079     | 1.3079     | 1.3079     |   0.0 |  0.54
Other   |            | 0.1616     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 253.04194803408, Press = -10.9736891858802
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58457.871   -58457.871   -58725.864   -58725.864    259.19265    259.19265    45539.645    45539.645   -1407.0922   -1407.0922 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86345    251.86345    45515.032    45515.032    1125.6302    1125.6302 
Loop time of 242.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.262 hours/ns, 4.130 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.44     | 240.44     | 240.44     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23887    | 0.23887    | 0.23887    |   0.0 |  0.10
Output  | 0.00022722 | 0.00022722 | 0.00022722 |   0.0 |  0.00
Modify  | 1.3079     | 1.3079     | 1.3079     |   0.0 |  0.54
Other   |            | 0.1614     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688206.0 ave      688206 max      688206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688206
Ave neighs/atom = 86.025750
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 = 253.126614345948, Press = -13.0399791584941
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86345    251.86345    45515.032    45515.032    1125.6302    1125.6302 
   11000   -58453.242   -58453.242   -58715.823   -58715.823    253.95874    253.95874    45531.718    45531.718    -296.8049    -296.8049 
Loop time of 241.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.185 hours/ns, 4.135 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.17     | 240.17     | 240.17     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23633    | 0.23633    | 0.23633    |   0.0 |  0.10
Output  | 0.0002264  | 0.0002264  | 0.0002264  |   0.0 |  0.00
Modify  | 1.3006     | 1.3006     | 1.3006     |   0.0 |  0.54
Other   |            | 0.1614     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688248.0 ave      688248 max      688248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688248
Ave neighs/atom = 86.031000
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 = 253.022611302637, Press = 0.476419984268337
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58453.242   -58453.242   -58715.823   -58715.823    253.95874    253.95874    45531.718    45531.718    -296.8049    -296.8049 
   12000   -58461.028   -58461.028    -58720.21    -58720.21    250.67203    250.67203    45544.461    45544.461   -1889.4105   -1889.4105 
Loop time of 241.928 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.202 hours/ns, 4.133 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.23     | 240.23     | 240.23     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2373     | 0.2373     | 0.2373     |   0.0 |  0.10
Output  | 0.00022924 | 0.00022924 | 0.00022924 |   0.0 |  0.00
Modify  | 1.3024     | 1.3024     | 1.3024     |   0.0 |  0.54
Other   |            | 0.161      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688312.0 ave      688312 max      688312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688312
Ave neighs/atom = 86.039000
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 = 252.994747929965, Press = -16.4812673160708
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58461.028   -58461.028    -58720.21    -58720.21    250.67203    250.67203    45544.461    45544.461   -1889.4105   -1889.4105 
   13000   -58455.142   -58455.142   -58723.923   -58723.923    259.95536    259.95536    45490.726    45490.726    3669.9281    3669.9281 
Loop time of 242.105 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.251 hours/ns, 4.130 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    | 240.4      | 240.4      | 240.4      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23852    | 0.23852    | 0.23852    |   0.0 |  0.10
Output  | 0.0002341  | 0.0002341  | 0.0002341  |   0.0 |  0.00
Modify  | 1.3073     | 1.3073     | 1.3073     |   0.0 |  0.54
Other   |            | 0.1618     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688264.0 ave      688264 max      688264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688264
Ave neighs/atom = 86.033000
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 = 252.906845301187, Press = -1.02080324004637
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58455.142   -58455.142   -58723.923   -58723.923    259.95536    259.95536    45490.726    45490.726    3669.9281    3669.9281 
   14000   -58463.188   -58463.188   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1803   -1204.1803 
Loop time of 241.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.208 hours/ns, 4.133 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    | 240.21     | 240.21     | 240.21     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24749    | 0.24749    | 0.24749    |   0.0 |  0.10
Output  | 0.00027105 | 0.00027105 | 0.00027105 |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.55
Other   |            | 0.1648     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688252.0 ave      688252 max      688252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688252
Ave neighs/atom = 86.031500
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 = 252.880780274333, Press = -3.56476005084771
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58463.188   -58463.188   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1803   -1204.1803 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62194    255.62194    45524.435    45524.435    440.07719    440.07719 
Loop time of 271.326 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.368 hours/ns, 3.686 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    | 269.35     | 269.35     | 269.35     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25921    | 0.25921    | 0.25921    |   0.0 |  0.10
Output  | 0.00022376 | 0.00022376 | 0.00022376 |   0.0 |  0.00
Modify  | 1.54       | 1.54       | 1.54       |   0.0 |  0.57
Other   |            | 0.1805     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688256.0 ave      688256 max      688256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688256
Ave neighs/atom = 86.032000
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 = 252.825529112709, Press = -6.0183818045329
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62194    255.62194    45524.435    45524.435    440.07719    440.07719 
   16000    -58458.99    -58458.99    -58722.45    -58722.45    254.80883    254.80883    45520.136    45520.136    780.24953    780.24953 
Loop time of 241.308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.030 hours/ns, 4.144 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    | 239.61     | 239.61     | 239.61     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23477    | 0.23477    | 0.23477    |   0.0 |  0.10
Output  | 0.00022466 | 0.00022466 | 0.00022466 |   0.0 |  0.00
Modify  | 1.3023     | 1.3023     | 1.3023     |   0.0 |  0.54
Other   |            | 0.1623     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 252.878088332149, Press = -1.66803188074128
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58458.99    -58458.99    -58722.45    -58722.45    254.80883    254.80883    45520.136    45520.136    780.24953    780.24953 
   17000   -58454.469   -58454.469   -58716.359   -58716.359    253.29073    253.29073    45551.337    45551.337   -2250.4791   -2250.4791 
Loop time of 270.727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.202 hours/ns, 3.694 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    | 268.76     | 268.76     | 268.76     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25732    | 0.25732    | 0.25732    |   0.0 |  0.10
Output  | 0.00030725 | 0.00030725 | 0.00030725 |   0.0 |  0.00
Modify  | 1.5277     | 1.5277     | 1.5277     |   0.0 |  0.56
Other   |            | 0.1785     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 252.992736973253, Press = -5.85797176972149
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58454.469   -58454.469   -58716.359   -58716.359    253.29073    253.29073    45551.337    45551.337   -2250.4791   -2250.4791 
   18000   -58458.148   -58458.148    -58714.34    -58714.34    247.77903    247.77903    45491.681    45491.681    3525.4493    3525.4493 
Loop time of 246.357 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.433 hours/ns, 4.059 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    | 244.6      | 244.6      | 244.6      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24376    | 0.24376    | 0.24376    |   0.0 |  0.10
Output  | 0.00027232 | 0.00027232 | 0.00027232 |   0.0 |  0.00
Modify  | 1.3487     | 1.3487     | 1.3487     |   0.0 |  0.55
Other   |            | 0.1651     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688256.0 ave      688256 max      688256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688256
Ave neighs/atom = 86.032000
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 = 252.996786004621, Press = -4.58255773499802
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58458.148   -58458.148    -58714.34    -58714.34    247.77903    247.77903    45491.681    45491.681    3525.4493    3525.4493 
   19000   -58453.837   -58453.837   -58719.027   -58719.027    256.48248    256.48248    45543.776    45543.776   -1623.1153   -1623.1153 
Loop time of 242.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.259 hours/ns, 4.130 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    | 240.41     | 240.41     | 240.41     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23894    | 0.23894    | 0.23894    |   0.0 |  0.10
Output  | 0.00022207 | 0.00022207 | 0.00022207 |   0.0 |  0.00
Modify  | 1.3178     | 1.3178     | 1.3178     |   0.0 |  0.54
Other   |            | 0.1623     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688330.0 ave      688330 max      688330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688330
Ave neighs/atom = 86.041250
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 = 252.986174971323, Press = 1.05233609100555
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58453.837   -58453.837   -58719.027   -58719.027    256.48248    256.48248    45543.776    45543.776   -1623.1153   -1623.1153 
   20000   -58456.119   -58456.119   -58718.185   -58718.185    253.46101    253.46101    45533.666    45533.666   -612.96375   -612.96375 
Loop time of 274.717 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.310 hours/ns, 3.640 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    | 272.73     | 272.73     | 272.73     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26145    | 0.26145    | 0.26145    |   0.0 |  0.10
Output  | 0.00022859 | 0.00022859 | 0.00022859 |   0.0 |  0.00
Modify  | 1.5481     | 1.5481     | 1.5481     |   0.0 |  0.56
Other   |            | 0.179      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688266.0 ave      688266 max      688266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688266
Ave neighs/atom = 86.033250
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 = 252.956845153093, Press = -6.38478957366469
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58456.119   -58456.119   -58718.185   -58718.185    253.46101    253.46101    45533.666    45533.666   -612.96375   -612.96375 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23502    253.23502    45508.454    45508.454    1841.3621    1841.3621 
Loop time of 261.965 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.768 hours/ns, 3.817 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    | 260.07     | 260.07     | 260.07     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25142    | 0.25142    | 0.25142    |   0.0 |  0.10
Output  | 0.00022466 | 0.00022466 | 0.00022466 |   0.0 |  0.00
Modify  | 1.4686     | 1.4686     | 1.4686     |   0.0 |  0.56
Other   |            | 0.1735     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688252.0 ave      688252 max      688252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688252
Ave neighs/atom = 86.031500
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 = 252.984724346537, Press = -0.670194850830091
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23502    253.23502    45508.454    45508.454    1841.3621    1841.3621 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81882    254.81882    45552.224    45552.224   -2422.5974   -2422.5974 
Loop time of 241.993 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.220 hours/ns, 4.132 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.29     | 240.29     | 240.29     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23679    | 0.23679    | 0.23679    |   0.0 |  0.10
Output  | 0.00022482 | 0.00022482 | 0.00022482 |   0.0 |  0.00
Modify  | 1.3021     | 1.3021     | 1.3021     |   0.0 |  0.54
Other   |            | 0.1612     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688300.0 ave      688300 max      688300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688300
Ave neighs/atom = 86.037500
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 = 252.95822057136, Press = -2.71533810081877
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81882    254.81882    45552.224    45552.224   -2422.5974   -2422.5974 
   23000   -58461.087   -58461.087    -58721.53    -58721.53    251.89148    251.89148    45494.098    45494.098    2989.7957    2989.7957 
Loop time of 241.907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.196 hours/ns, 4.134 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    | 240.2      | 240.2      | 240.2      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23707    | 0.23707    | 0.23707    |   0.0 |  0.10
Output  | 0.00027337 | 0.00027337 | 0.00027337 |   0.0 |  0.00
Modify  | 1.306      | 1.306      | 1.306      |   0.0 |  0.54
Other   |            | 0.1613     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688240.0 ave      688240 max      688240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688240
Ave neighs/atom = 86.030000
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 = 252.908806800102, Press = -5.70399127115416
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58461.087   -58461.087    -58721.53    -58721.53    251.89148    251.89148    45494.098    45494.098    2989.7957    2989.7957 
   24000    -58457.93    -58457.93   -58720.174   -58720.174    253.63319    253.63319    45528.286    45528.286   -71.203173   -71.203173 
Loop time of 249.248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.235 hours/ns, 4.012 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.47     | 247.47     | 247.47     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24243    | 0.24243    | 0.24243    |   0.0 |  0.10
Output  | 0.00022302 | 0.00022302 | 0.00022302 |   0.0 |  0.00
Modify  | 1.3662     | 1.3662     | 1.3662     |   0.0 |  0.55
Other   |            | 0.1657     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688258.0 ave      688258 max      688258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688258
Ave neighs/atom = 86.032250
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 = 252.902369034662, Press = 2.82515361686668
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58457.93    -58457.93   -58720.174   -58720.174    253.63319    253.63319    45528.286    45528.286   -71.203173   -71.203173 
   25000   -58452.463   -58452.463   -58716.212   -58716.212    255.08903    255.08903    45542.246    45542.246   -1312.6286   -1312.6286 
Loop time of 260.521 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.367 hours/ns, 3.838 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    | 258.63     | 258.63     | 258.63     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25109    | 0.25109    | 0.25109    |   0.0 |  0.10
Output  | 0.00022756 | 0.00022756 | 0.00022756 |   0.0 |  0.00
Modify  | 1.4607     | 1.4607     | 1.4607     |   0.0 |  0.56
Other   |            | 0.1739     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688280.0 ave      688280 max      688280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688280
Ave neighs/atom = 86.035000
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 = 252.868619591313, Press = -3.82289415747402
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58452.463   -58452.463   -58716.212   -58716.212    255.08903    255.08903    45542.246    45542.246   -1312.6286   -1312.6286 
   26000   -58457.524   -58457.524   -58721.017   -58721.017     254.8408     254.8408    45508.557    45508.557     1708.152     1708.152 
Loop time of 273.048 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.847 hours/ns, 3.662 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    | 271.05     | 271.05     | 271.05     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26108    | 0.26108    | 0.26108    |   0.0 |  0.10
Output  | 0.00049446 | 0.00049446 | 0.00049446 |   0.0 |  0.00
Modify  | 1.5588     | 1.5588     | 1.5588     |   0.0 |  0.57
Other   |            | 0.1804     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688226.0 ave      688226 max      688226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688226
Ave neighs/atom = 86.028250
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 = 252.898495537954, Press = -1.43365862895304
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58457.524   -58457.524   -58721.017   -58721.017     254.8408     254.8408    45508.557    45508.557     1708.152     1708.152 
   27000   -58450.692   -58450.692    -58715.67    -58715.67    256.27722    256.27722    45544.758    45544.758   -1540.9977   -1540.9977 
Loop time of 286.131 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.302 ns/day, 79.481 hours/ns, 3.495 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    | 284.04     | 284.04     | 284.04     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2696     | 0.2696     | 0.2696     |   0.0 |  0.09
Output  | 0.00027806 | 0.00027806 | 0.00027806 |   0.0 |  0.00
Modify  | 1.6366     | 1.6366     | 1.6366     |   0.0 |  0.57
Other   |            | 0.1869     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688272.0 ave      688272 max      688272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688272
Ave neighs/atom = 86.034000
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 = 252.961420626826, Press = -1.25520531158008
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58450.692   -58450.692    -58715.67    -58715.67    256.27722    256.27722    45544.758    45544.758   -1540.9977   -1540.9977 
   28000   -58456.958   -58456.958   -58718.003   -58718.003     252.4735     252.4735    45515.215    45515.215    1147.4388    1147.4388 
Loop time of 248.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.136 hours/ns, 4.018 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    | 247.11     | 247.11     | 247.11     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24497    | 0.24497    | 0.24497    |   0.0 |  0.10
Output  | 0.00030449 | 0.00030449 | 0.00030449 |   0.0 |  0.00
Modify  | 1.3707     | 1.3707     | 1.3707     |   0.0 |  0.55
Other   |            | 0.1651     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688266.0 ave      688266 max      688266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688266
Ave neighs/atom = 86.033250
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 = 252.987646370571, Press = -4.971658833205
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58456.958   -58456.958   -58718.003   -58718.003     252.4735     252.4735    45515.215    45515.215    1147.4388    1147.4388 
   29000   -58461.247   -58461.247    -58719.65    -58719.65     249.9174     249.9174    45502.177    45502.177    2243.9124    2243.9124 
Loop time of 260.572 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.332 ns/day, 72.381 hours/ns, 3.838 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    | 258.71     | 258.71     | 258.71     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25123    | 0.25123    | 0.25123    |   0.0 |  0.10
Output  | 0.00028083 | 0.00028083 | 0.00028083 |   0.0 |  0.00
Modify  | 1.4434     | 1.4434     | 1.4434     |   0.0 |  0.55
Other   |            | 0.1716     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688282.0 ave      688282 max      688282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688282
Ave neighs/atom = 86.035250
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 = 252.996007452489, Press = 2.79274090327423
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58461.247   -58461.247    -58719.65    -58719.65     249.9174     249.9174    45502.177    45502.177    2243.9124    2243.9124 
   30000   -58455.846   -58455.846   -58717.958   -58717.958    253.50502    253.50502    45554.115    45554.115   -2593.5389   -2593.5389 
Loop time of 249.147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.207 hours/ns, 4.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.37     | 247.37     | 247.37     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24349    | 0.24349    | 0.24349    |   0.0 |  0.10
Output  | 0.00027336 | 0.00027336 | 0.00027336 |   0.0 |  0.00
Modify  | 1.3644     | 1.3644     | 1.3644     |   0.0 |  0.55
Other   |            | 0.1651     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688266.0 ave      688266 max      688266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688266
Ave neighs/atom = 86.033250
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 = 252.97714565128, Press = -2.6541528342848
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58455.846   -58455.846   -58717.958   -58717.958    253.50502    253.50502    45554.115    45554.115   -2593.5389   -2593.5389 
   31000    -58455.78    -58455.78   -58717.518   -58717.518    253.14329    253.14329    45505.165    45505.165    2109.2689    2109.2689 
Loop time of 253.432 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.398 hours/ns, 3.946 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    | 251.63     | 251.63     | 251.63     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24806    | 0.24806    | 0.24806    |   0.0 |  0.10
Output  | 0.0002219  | 0.0002219  | 0.0002219  |   0.0 |  0.00
Modify  | 1.3904     | 1.3904     | 1.3904     |   0.0 |  0.55
Other   |            | 0.1668     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688236.0 ave      688236 max      688236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688236
Ave neighs/atom = 86.029500
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 = 252.935365768998, Press = -1.88209997327871
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -58455.78    -58455.78   -58717.518   -58717.518    253.14329    253.14329    45505.165    45505.165    2109.2689    2109.2689 
   32000   -58460.579   -58460.579   -58724.272   -58724.272    255.03358    255.03358      45536.6      45536.6   -1080.7331   -1080.7331 
Loop time of 242.063 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.240 hours/ns, 4.131 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    | 240.36     | 240.36     | 240.36     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23595    | 0.23595    | 0.23595    |   0.0 |  0.10
Output  | 0.00027337 | 0.00027337 | 0.00027337 |   0.0 |  0.00
Modify  | 1.3063     | 1.3063     | 1.3063     |   0.0 |  0.54
Other   |            | 0.1628     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688306.0 ave      688306 max      688306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688306
Ave neighs/atom = 86.038250
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 = 252.932351913164, Press = 0.0698230247822739
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58460.579   -58460.579   -58724.272   -58724.272    255.03358    255.03358      45536.6      45536.6   -1080.7331   -1080.7331 
   33000   -58456.655   -58456.655   -58719.989   -58719.989    254.68689    254.68689      45535.1      45535.1   -805.32796   -805.32796 
Loop time of 277.412 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.311 ns/day, 77.059 hours/ns, 3.605 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    | 275.38     | 275.38     | 275.38     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26336    | 0.26336    | 0.26336    |   0.0 |  0.09
Output  | 0.0002783  | 0.0002783  | 0.0002783  |   0.0 |  0.00
Modify  | 1.5864     | 1.5864     | 1.5864     |   0.0 |  0.57
Other   |            | 0.184      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688250.0 ave      688250 max      688250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688250
Ave neighs/atom = 86.031250
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 = 252.969162520098, Press = -3.51797878148138
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58456.655   -58456.655   -58719.989   -58719.989    254.68689    254.68689      45535.1      45535.1   -805.32796   -805.32796 
   34000   -58449.066   -58449.066   -58714.666   -58714.666    256.87879    256.87879    45483.547    45483.547    4414.3452    4414.3452 
Loop time of 266.336 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.982 hours/ns, 3.755 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    | 264.4      | 264.4      | 264.4      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25583    | 0.25583    | 0.25583    |   0.0 |  0.10
Output  | 0.00034976 | 0.00034976 | 0.00034976 |   0.0 |  0.00
Modify  | 1.5009     | 1.5009     | 1.5009     |   0.0 |  0.56
Other   |            | 0.1759     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688288.0 ave      688288 max      688288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688288
Ave neighs/atom = 86.036000
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 = 252.999110543573, Press = 1.08461611072543
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58449.066   -58449.066   -58714.666   -58714.666    256.87879    256.87879    45483.547    45483.547    4414.3452    4414.3452 
   35000   -58460.261   -58460.261   -58721.593   -58721.593    252.75008    252.75008    45560.474    45560.474   -3390.3332   -3390.3332 
Loop time of 247.056 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.627 hours/ns, 4.048 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.31     | 245.31     | 245.31     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23826    | 0.23826    | 0.23826    |   0.0 |  0.10
Output  | 0.00022284 | 0.00022284 | 0.00022284 |   0.0 |  0.00
Modify  | 1.3437     | 1.3437     | 1.3437     |   0.0 |  0.54
Other   |            | 0.1655     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688314.0 ave      688314 max      688314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688314
Ave neighs/atom = 86.039250
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 = 253.029339582913, Press = -1.03385373245003
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58460.261   -58460.261   -58721.593   -58721.593    252.75008    252.75008    45560.474    45560.474   -3390.3332   -3390.3332 
   36000   -58461.381   -58461.381   -58722.497   -58722.497    252.54187    252.54187    45512.851    45512.851    1000.9512    1000.9512 
Loop time of 241.803 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.168 hours/ns, 4.136 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.1      | 240.1      | 240.1      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23759    | 0.23759    | 0.23759    |   0.0 |  0.10
Output  | 0.00027272 | 0.00027272 | 0.00027272 |   0.0 |  0.00
Modify  | 1.3084     | 1.3084     | 1.3084     |   0.0 |  0.54
Other   |            | 0.1613     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688202.0 ave      688202 max      688202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688202
Ave neighs/atom = 86.025250
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 = 253.033002355928, Press = -1.93262050104935
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58461.381   -58461.381   -58722.497   -58722.497    252.54187    252.54187    45512.851    45512.851    1000.9512    1000.9512 
   37000   -58455.272   -58455.272   -58720.523   -58720.523    256.54048    256.54048    45528.576    45528.576   -192.19235   -192.19235 
Loop time of 253.684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.468 hours/ns, 3.942 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    | 251.88     | 251.88     | 251.88     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24463    | 0.24463    | 0.24463    |   0.0 |  0.10
Output  | 0.00022517 | 0.00022517 | 0.00022517 |   0.0 |  0.00
Modify  | 1.392      | 1.392      | 1.392      |   0.0 |  0.55
Other   |            | 0.1677     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688262.0 ave      688262 max      688262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688262
Ave neighs/atom = 86.032750
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
45526.8686975916

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0