# 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 3.5612920299172397*${_u_distance}
variable latticeconst_converted equal 3.5612920299172397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56129202991724
Lattice spacing in x,y,z = 3.5612920 3.5612920 3.5612920
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 (35.612920 35.612920 35.612920)
  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 (35.612920 35.612920 35.612920)
  create_atoms CPU = 0.002 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim EDIP_LAMMPS_JiangMorganSzlufarska_2012_SiC__MO_667792548433_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45167.1578417994    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*${_u_distance})
variable      V0_metal equal 45167.1578417994/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45167.1578417994*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45167.1578417994 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_667792548433_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58650.051   -58650.051   -58994.512   -58994.512       333.15       333.15    45167.158    45167.158     8145.815     8145.815 
    1000   -58267.892   -58267.892   -58611.129   -58611.129    331.96617    331.96617    45394.472    45394.472   -3153.2391   -3153.2391 
Loop time of 41.9295 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.061 ns/day, 11.647 hours/ns, 23.850 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.13      | 41.13      | 41.13      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083084   | 0.083084   | 0.083084   |   0.0 |  0.20
Output  | 0.00025854 | 0.00025854 | 0.00025854 |   0.0 |  0.00
Modify  | 0.62675    | 0.62675    | 0.62675    |   0.0 |  1.49
Other   |            | 0.08912    |            |       |  0.21

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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58267.892   -58267.892   -58611.129   -58611.129    331.96617    331.96617    45394.472    45394.472   -3153.2391   -3153.2391 
    2000   -58305.123   -58305.123   -58643.275   -58643.275    327.04842    327.04842    45332.724    45332.724    1872.3458    1872.3458 
Loop time of 39.2488 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.201 ns/day, 10.902 hours/ns, 25.478 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.521     | 38.521     | 38.521     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075204   | 0.075204   | 0.075204   |   0.0 |  0.19
Output  | 0.0001472  | 0.0001472  | 0.0001472  |   0.0 |  0.00
Modify  | 0.57737    | 0.57737    | 0.57737    |   0.0 |  1.47
Other   |            | 0.0754     |            |       |  0.19

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:      688484.0 ave      688484 max      688484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688484
Ave neighs/atom = 86.060500
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58305.123   -58305.123   -58643.275   -58643.275    327.04842    327.04842    45332.724    45332.724    1872.3458    1872.3458 
    3000   -58287.316   -58287.316   -58631.333   -58631.333    332.72037    332.72037    45361.571    45361.571   -619.79304   -619.79304 
Loop time of 36.6324 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.359 ns/day, 10.176 hours/ns, 27.298 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    | 35.959     | 35.959     | 35.959     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069835   | 0.069835   | 0.069835   |   0.0 |  0.19
Output  | 0.00014595 | 0.00014595 | 0.00014595 |   0.0 |  0.00
Modify  | 0.53567    | 0.53567    | 0.53567    |   0.0 |  1.46
Other   |            | 0.06779    |            |       |  0.19

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:      688350.0 ave      688350 max      688350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688350
Ave neighs/atom = 86.043750
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58287.316   -58287.316   -58631.333   -58631.333    332.72037    332.72037    45361.571    45361.571   -619.79304   -619.79304 
    4000   -58294.475   -58294.475   -58628.088   -58628.088    322.65774    322.65774    45356.978    45356.978   -320.73945   -320.73945 
Loop time of 36.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.363 ns/day, 10.155 hours/ns, 27.355 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    | 35.885     | 35.885     | 35.885     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070071   | 0.070071   | 0.070071   |   0.0 |  0.19
Output  | 0.00014793 | 0.00014793 | 0.00014793 |   0.0 |  0.00
Modify  | 0.53472    | 0.53472    | 0.53472    |   0.0 |  1.46
Other   |            | 0.06726    |            |       |  0.18

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:      688404.0 ave      688404 max      688404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688404
Ave neighs/atom = 86.050500
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58294.475   -58294.475   -58628.088   -58628.088    322.65774    322.65774    45356.978    45356.978   -320.73945   -320.73945 
    5000   -58295.641   -58295.641   -58640.744   -58640.744    333.76994    333.76994     45328.87     45328.87    2425.8205    2425.8205 
Loop time of 36.5947 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.361 ns/day, 10.165 hours/ns, 27.326 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    | 35.92      | 35.92      | 35.92      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070408   | 0.070408   | 0.070408   |   0.0 |  0.19
Output  | 0.00012464 | 0.00012464 | 0.00012464 |   0.0 |  0.00
Modify  | 0.53728    | 0.53728    | 0.53728    |   0.0 |  1.47
Other   |            | 0.06726    |            |       |  0.18

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:      688406.0 ave      688406 max      688406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688406
Ave neighs/atom = 86.050750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.705934885442, Press = 1037.25380227054
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58295.641   -58295.641   -58640.744   -58640.744    333.76994    333.76994     45328.87     45328.87    2425.8205    2425.8205 
    6000   -58288.409   -58288.409   -58636.919   -58636.919    337.06652    337.06652    45407.629    45407.629   -4984.7156   -4984.7156 
Loop time of 36.9027 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.341 ns/day, 10.251 hours/ns, 27.098 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    | 36.209     | 36.209     | 36.209     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071102   | 0.071102   | 0.071102   |   0.0 |  0.19
Output  | 9.2001e-05 | 9.2001e-05 | 9.2001e-05 |   0.0 |  0.00
Modify  | 0.55355    | 0.55355    | 0.55355    |   0.0 |  1.50
Other   |            | 0.06851    |            |       |  0.19

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:      688372.0 ave      688372 max      688372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688372
Ave neighs/atom = 86.046500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.695941425927, Press = -55.8196599928024
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58288.409   -58288.409   -58636.919   -58636.919    337.06652    337.06652    45407.629    45407.629   -4984.7156   -4984.7156 
    7000   -58299.297   -58299.297   -58642.119   -58642.119    331.56403    331.56403    45326.697    45326.697    2577.4096    2577.4096 
Loop time of 36.6289 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.359 ns/day, 10.175 hours/ns, 27.301 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    | 35.942     | 35.942     | 35.942     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070636   | 0.070636   | 0.070636   |   0.0 |  0.19
Output  | 0.0001279  | 0.0001279  | 0.0001279  |   0.0 |  0.00
Modify  | 0.54798    | 0.54798    | 0.54798    |   0.0 |  1.50
Other   |            | 0.0678     |            |       |  0.19

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:      688376.0 ave      688376 max      688376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688376
Ave neighs/atom = 86.047000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.055069320193, Press = 13.4790167222922
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58299.297   -58299.297   -58642.119   -58642.119    331.56403    331.56403    45326.697    45326.697    2577.4096    2577.4096 
    8000   -58287.471   -58287.471   -58633.835   -58633.835    334.99008    334.99008     45371.97     45371.97   -1478.1341   -1478.1341 
Loop time of 38.5276 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.243 ns/day, 10.702 hours/ns, 25.955 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    | 37.802     | 37.802     | 37.802     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07376    | 0.07376    | 0.07376    |   0.0 |  0.19
Output  | 9.1714e-05 | 9.1714e-05 | 9.1714e-05 |   0.0 |  0.00
Modify  | 0.5778     | 0.5778     | 0.5778     |   0.0 |  1.50
Other   |            | 0.0736     |            |       |  0.19

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:      688358.0 ave      688358 max      688358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688358
Ave neighs/atom = 86.044750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.079204502489, Press = 12.0031541054328
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58287.471   -58287.471   -58633.835   -58633.835    334.99008    334.99008     45371.97     45371.97   -1478.1341   -1478.1341 
    9000   -58297.652   -58297.652   -58640.765   -58640.765    331.84613    331.84613    45337.263    45337.263    1541.8733    1541.8733 
Loop time of 41.5013 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.082 ns/day, 11.528 hours/ns, 24.096 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    | 40.715     | 40.715     | 40.715     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079144   | 0.079144   | 0.079144   |   0.0 |  0.19
Output  | 0.00019532 | 0.00019532 | 0.00019532 |   0.0 |  0.00
Modify  | 0.62558    | 0.62558    | 0.62558    |   0.0 |  1.51
Other   |            | 0.08132    |            |       |  0.20

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:      688460.0 ave      688460 max      688460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688460
Ave neighs/atom = 86.057500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.03672752808, Press = -4.81208112155547
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58297.652   -58297.652   -58640.765   -58640.765    331.84613    331.84613    45337.263    45337.263    1541.8733    1541.8733 
   10000    -58292.33    -58292.33   -58638.774   -58638.774    335.06738    335.06738    45363.672    45363.672   -739.25342   -739.25342 
Loop time of 36.5679 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.363 ns/day, 10.158 hours/ns, 27.346 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    | 35.881     | 35.881     | 35.881     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070302   | 0.070302   | 0.070302   |   0.0 |  0.19
Output  | 0.0001227  | 0.0001227  | 0.0001227  |   0.0 |  0.00
Modify  | 0.54824    | 0.54824    | 0.54824    |   0.0 |  1.50
Other   |            | 0.0679     |            |       |  0.19

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:      688384.0 ave      688384 max      688384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688384
Ave neighs/atom = 86.048000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.141055750704, Press = 18.1651356340401
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -58292.33    -58292.33   -58638.774   -58638.774    335.06738    335.06738    45363.672    45363.672   -739.25342   -739.25342 
   11000   -58287.864   -58287.864   -58636.594   -58636.594    337.27798    337.27798    45367.794    45367.794   -1195.3765   -1195.3765 
Loop time of 43.4998 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.986 ns/day, 12.083 hours/ns, 22.989 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    | 42.678     | 42.678     | 42.678     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082319   | 0.082319   | 0.082319   |   0.0 |  0.19
Output  | 0.00019391 | 0.00019391 | 0.00019391 |   0.0 |  0.00
Modify  | 0.65402    | 0.65402    | 0.65402    |   0.0 |  1.50
Other   |            | 0.08514    |            |       |  0.20

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:      688394.0 ave      688394 max      688394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688394
Ave neighs/atom = 86.049250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.073204503439, Press = -19.8563979530152
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58287.864   -58287.864   -58636.594   -58636.594    337.27798    337.27798    45367.794    45367.794   -1195.3765   -1195.3765 
   12000   -58294.423   -58294.423   -58636.465   -58636.465    330.81028    330.81028    45331.998    45331.998    2178.0046    2178.0046 
Loop time of 47.9759 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.801 ns/day, 13.327 hours/ns, 20.844 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    | 47.06      | 47.06      | 47.06      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091082   | 0.091082   | 0.091082   |   0.0 |  0.19
Output  | 9.9899e-05 | 9.9899e-05 | 9.9899e-05 |   0.0 |  0.00
Modify  | 0.72708    | 0.72708    | 0.72708    |   0.0 |  1.52
Other   |            | 0.09756    |            |       |  0.20

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:      688342.0 ave      688342 max      688342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688342
Ave neighs/atom = 86.042750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.284500554321, Press = 13.0841353181465
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58294.423   -58294.423   -58636.465   -58636.465    330.81028    330.81028    45331.998    45331.998    2178.0046    2178.0046 
   13000   -58285.668   -58285.668   -58634.948   -58634.948    337.81136    337.81136    45371.798    45371.798   -1466.1593   -1466.1593 
Loop time of 39.5534 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.184 ns/day, 10.987 hours/ns, 25.282 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    | 38.776     | 38.776     | 38.776     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078696   | 0.078696   | 0.078696   |   0.0 |  0.20
Output  | 0.0001324  | 0.0001324  | 0.0001324  |   0.0 |  0.00
Modify  | 0.60838    | 0.60838    | 0.60838    |   0.0 |  1.54
Other   |            | 0.09044    |            |       |  0.23

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:      688406.0 ave      688406 max      688406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688406
Ave neighs/atom = 86.050750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.373064648506, Press = 0.78874985450603
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58285.668   -58285.668   -58634.948   -58634.948    337.81136    337.81136    45371.798    45371.798   -1466.1593   -1466.1593 
   14000   -58295.289   -58295.289   -58636.613   -58636.613    330.11578    330.11578    45336.869    45336.869    1495.1968    1495.1968 
Loop time of 40.9934 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.108 ns/day, 11.387 hours/ns, 24.394 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    | 40.21      | 40.21      | 40.21      |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078941   | 0.078941   | 0.078941   |   0.0 |  0.19
Output  | 0.00012218 | 0.00012218 | 0.00012218 |   0.0 |  0.00
Modify  | 0.62028    | 0.62028    | 0.62028    |   0.0 |  1.51
Other   |            | 0.08457    |            |       |  0.21

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:      688378.0 ave      688378 max      688378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688378
Ave neighs/atom = 86.047250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.396297881829, Press = 2.85663916276686
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58295.289   -58295.289   -58636.613   -58636.613    330.11578    330.11578    45336.869    45336.869    1495.1968    1495.1968 
   15000    -58289.99    -58289.99   -58637.808   -58637.808    336.39655    336.39655    45375.638    45375.638   -2038.2698   -2038.2698 
Loop time of 38.6777 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.234 ns/day, 10.744 hours/ns, 25.855 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    | 37.95      | 37.95      | 37.95      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073984   | 0.073984   | 0.073984   |   0.0 |  0.19
Output  | 0.00010086 | 0.00010086 | 0.00010086 |   0.0 |  0.00
Modify  | 0.58101    | 0.58101    | 0.58101    |   0.0 |  1.50
Other   |            | 0.07282    |            |       |  0.19

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:      688468.0 ave      688468 max      688468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688468
Ave neighs/atom = 86.058500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.35933184483, Press = 4.51329159605222
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -58289.99    -58289.99   -58637.808   -58637.808    336.39655    336.39655    45375.638    45375.638   -2038.2698   -2038.2698 
   16000   -58298.326   -58298.326   -58642.117   -58642.117    332.50134    332.50134    45326.951    45326.951    2464.2706    2464.2706 
Loop time of 38.2965 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.256 ns/day, 10.638 hours/ns, 26.112 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    | 37.575     | 37.575     | 37.575     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073279   | 0.073279   | 0.073279   |   0.0 |  0.19
Output  | 0.00012238 | 0.00012238 | 0.00012238 |   0.0 |  0.00
Modify  | 0.57474    | 0.57474    | 0.57474    |   0.0 |  1.50
Other   |            | 0.07287    |            |       |  0.19

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:      688356.0 ave      688356 max      688356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688356
Ave neighs/atom = 86.044500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.346458975025, Press = -6.13618988450104
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58298.326   -58298.326   -58642.117   -58642.117    332.50134    332.50134    45326.951    45326.951    2464.2706    2464.2706 
   17000   -58289.094   -58289.094   -58634.989   -58634.989    334.53687    334.53687    45360.201    45360.201   -558.55898   -558.55898 
Loop time of 43.4394 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.989 ns/day, 12.067 hours/ns, 23.021 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    | 42.614     | 42.614     | 42.614     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083155   | 0.083155   | 0.083155   |   0.0 |  0.19
Output  | 0.00012324 | 0.00012324 | 0.00012324 |   0.0 |  0.00
Modify  | 0.6561     | 0.6561     | 0.6561     |   0.0 |  1.51
Other   |            | 0.08598    |            |       |  0.20

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:      688360.0 ave      688360 max      688360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688360
Ave neighs/atom = 86.045000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.301829867612, Press = 10.9516425201836
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58289.094   -58289.094   -58634.989   -58634.989    334.53687    334.53687    45360.201    45360.201   -558.55898   -558.55898 
   18000   -58297.147   -58297.147   -58640.039   -58640.039    331.63255    331.63255    45361.038    45361.038   -820.84114   -820.84114 
Loop time of 46.3856 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.863 ns/day, 12.885 hours/ns, 21.558 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    | 45.504     | 45.504     | 45.504     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087384   | 0.087384   | 0.087384   |   0.0 |  0.19
Output  | 0.00012333 | 0.00012333 | 0.00012333 |   0.0 |  0.00
Modify  | 0.70113    | 0.70113    | 0.70113    |   0.0 |  1.51
Other   |            | 0.09276    |            |       |  0.20

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:      688404.0 ave      688404 max      688404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688404
Ave neighs/atom = 86.050500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.30595200261, Press = -3.3717441936412
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58297.147   -58297.147   -58640.039   -58640.039    331.63255    331.63255    45361.038    45361.038   -820.84114   -820.84114 
   19000    -58292.46    -58292.46   -58639.997   -58639.997    336.12548    336.12548    45335.379    45335.379    1871.5369    1871.5369 
Loop time of 43.5719 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.983 ns/day, 12.103 hours/ns, 22.951 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    | 42.742     | 42.742     | 42.742     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083233   | 0.083233   | 0.083233   |   0.0 |  0.19
Output  | 0.00010699 | 0.00010699 | 0.00010699 |   0.0 |  0.00
Modify  | 0.66028    | 0.66028    | 0.66028    |   0.0 |  1.52
Other   |            | 0.08594    |            |       |  0.20

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:      688400.0 ave      688400 max      688400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688400
Ave neighs/atom = 86.050000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.272881747213, Press = 5.75137682953167
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58292.46    -58292.46   -58639.997   -58639.997    336.12548    336.12548    45335.379    45335.379    1871.5369    1871.5369 
   20000   -58300.732   -58300.732   -58638.937   -58638.937    327.09984    327.09984     45378.97     45378.97   -2600.1416   -2600.1416 
Loop time of 43.0356 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.008 ns/day, 11.954 hours/ns, 23.237 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    | 42.218     | 42.218     | 42.218     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082483   | 0.082483   | 0.082483   |   0.0 |  0.19
Output  | 0.00012422 | 0.00012422 | 0.00012422 |   0.0 |  0.00
Modify  | 0.65027    | 0.65027    | 0.65027    |   0.0 |  1.51
Other   |            | 0.0848     |            |       |  0.20

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:      688358.0 ave      688358 max      688358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688358
Ave neighs/atom = 86.044750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.171890903501, Press = -0.458285093566291
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58300.732   -58300.732   -58638.937   -58638.937    327.09984    327.09984     45378.97     45378.97   -2600.1416   -2600.1416 
   21000   -58288.487   -58288.487   -58634.631   -58634.631    334.77687    334.77687    45320.487    45320.487     3394.243     3394.243 
Loop time of 43.2348 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.998 ns/day, 12.010 hours/ns, 23.130 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    | 42.417     | 42.417     | 42.417     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081818   | 0.081818   | 0.081818   |   0.0 |  0.19
Output  | 0.00012945 | 0.00012945 | 0.00012945 |   0.0 |  0.00
Modify  | 0.6522     | 0.6522     | 0.6522     |   0.0 |  1.51
Other   |            | 0.08411    |            |       |  0.19

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:      688334.0 ave      688334 max      688334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688334
Ave neighs/atom = 86.041750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.162908404975, Press = 1.5971371176994
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58288.487   -58288.487   -58634.631   -58634.631    334.77687    334.77687    45320.487    45320.487     3394.243     3394.243 
   22000   -58292.783   -58292.783   -58638.702   -58638.702    334.56075    334.56075    45396.181    45396.181   -4157.3258   -4157.3258 
Loop time of 47.7719 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.809 ns/day, 13.270 hours/ns, 20.933 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    | 46.861     | 46.861     | 46.861     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090542   | 0.090542   | 0.090542   |   0.0 |  0.19
Output  | 0.00012495 | 0.00012495 | 0.00012495 |   0.0 |  0.00
Modify  | 0.7243     | 0.7243     | 0.7243     |   0.0 |  1.52
Other   |            | 0.09604    |            |       |  0.20

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:      688438.0 ave      688438 max      688438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688438
Ave neighs/atom = 86.054750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.177923887911, Press = 3.91351317474147
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58292.783   -58292.783   -58638.702   -58638.702    334.56075    334.56075    45396.181    45396.181   -4157.3258   -4157.3258 
   23000   -58292.837   -58292.837    -58637.67    -58637.67    333.50909    333.50909    45328.193    45328.193    2557.5903    2557.5903 
Loop time of 36.2931 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.381 ns/day, 10.081 hours/ns, 27.553 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    | 35.616     | 35.616     | 35.616     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069531   | 0.069531   | 0.069531   |   0.0 |  0.19
Output  | 0.00011925 | 0.00011925 | 0.00011925 |   0.0 |  0.00
Modify  | 0.54185    | 0.54185    | 0.54185    |   0.0 |  1.49
Other   |            | 0.06536    |            |       |  0.18

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:      688366.0 ave      688366 max      688366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688366
Ave neighs/atom = 86.045750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.271110382956, Press = -2.20089947885127
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58292.837   -58292.837    -58637.67    -58637.67    333.50909    333.50909    45328.193    45328.193    2557.5903    2557.5903 
   24000    -58289.25    -58289.25   -58636.339   -58636.339    335.69204    335.69204    45361.354    45361.354   -682.93513   -682.93513 
Loop time of 36.8751 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.343 ns/day, 10.243 hours/ns, 27.119 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    | 36.172     | 36.172     | 36.172     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071647   | 0.071647   | 0.071647   |   0.0 |  0.19
Output  | 0.00013167 | 0.00013167 | 0.00013167 |   0.0 |  0.00
Modify  | 0.55738    | 0.55738    | 0.55738    |   0.0 |  1.51
Other   |            | 0.07428    |            |       |  0.20

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:      688394.0 ave      688394 max      688394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688394
Ave neighs/atom = 86.049250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.30759703617, Press = 3.81137587063734
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58289.25    -58289.25   -58636.339   -58636.339    335.69204    335.69204    45361.354    45361.354   -682.93513   -682.93513 
   25000   -58297.751   -58297.751   -58639.237   -58639.237    330.27319    330.27319    45350.223    45350.223    326.93252    326.93252 
Loop time of 36.9415 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.339 ns/day, 10.262 hours/ns, 27.070 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.24      | 36.24      | 36.24      |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072335   | 0.072335   | 0.072335   |   0.0 |  0.20
Output  | 0.00011641 | 0.00011641 | 0.00011641 |   0.0 |  0.00
Modify  | 0.55703    | 0.55703    | 0.55703    |   0.0 |  1.51
Other   |            | 0.07238    |            |       |  0.20

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:      688386.0 ave      688386 max      688386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688386
Ave neighs/atom = 86.048250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.352347784198, Press = -0.250621558874677
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58297.751   -58297.751   -58639.237   -58639.237    330.27319    330.27319    45350.223    45350.223    326.93252    326.93252 
   26000   -58297.139   -58297.139   -58639.616   -58639.616    331.23174    331.23174     45352.26     45352.26    181.64516    181.64516 
Loop time of 36.3285 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.378 ns/day, 10.091 hours/ns, 27.527 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    | 35.653     | 35.653     | 35.653     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069391   | 0.069391   | 0.069391   |   0.0 |  0.19
Output  | 8.9469e-05 | 8.9469e-05 | 8.9469e-05 |   0.0 |  0.00
Modify  | 0.54142    | 0.54142    | 0.54142    |   0.0 |  1.49
Other   |            | 0.06461    |            |       |  0.18

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:      688356.0 ave      688356 max      688356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688356
Ave neighs/atom = 86.044500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.347164181109, Press = 2.60179054763816
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58297.139   -58297.139   -58639.616   -58639.616    331.23174    331.23174     45352.26     45352.26    181.64516    181.64516 
   27000    -58291.97    -58291.97   -58634.914   -58634.914    331.68276    331.68276    45368.973    45368.973   -1471.2929   -1471.2929 
Loop time of 36.6649 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.356 ns/day, 10.185 hours/ns, 27.274 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    | 35.962     | 35.962     | 35.962     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071819   | 0.071819   | 0.071819   |   0.0 |  0.20
Output  | 0.00013139 | 0.00013139 | 0.00013139 |   0.0 |  0.00
Modify  | 0.55569    | 0.55569    | 0.55569    |   0.0 |  1.52
Other   |            | 0.07488    |            |       |  0.20

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:      688400.0 ave      688400 max      688400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688400
Ave neighs/atom = 86.050000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.269519131277, Press = -2.06237903452087
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -58291.97    -58291.97   -58634.914   -58634.914    331.68276    331.68276    45368.973    45368.973   -1471.2929   -1471.2929 
   28000   -58299.659   -58299.659   -58638.331   -58638.331    327.55058    327.55058    45313.495    45313.495    3792.1255    3792.1255 
Loop time of 36.4878 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.368 ns/day, 10.136 hours/ns, 27.406 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    | 35.802     | 35.802     | 35.802     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070473   | 0.070473   | 0.070473   |   0.0 |  0.19
Output  | 8.9525e-05 | 8.9525e-05 | 8.9525e-05 |   0.0 |  0.00
Modify  | 0.54687    | 0.54687    | 0.54687    |   0.0 |  1.50
Other   |            | 0.06845    |            |       |  0.19

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:      688428.0 ave      688428 max      688428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688428
Ave neighs/atom = 86.053500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.224904322815, Press = 4.23245918517623
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58299.659   -58299.659   -58638.331   -58638.331    327.55058    327.55058    45313.495    45313.495    3792.1255    3792.1255 
   29000   -58292.397   -58292.397   -58637.236   -58637.236    333.51534    333.51534    45387.394    45387.394   -3258.6772   -3258.6772 
Loop time of 36.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.382 ns/day, 10.077 hours/ns, 27.564 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    | 35.604     | 35.604     | 35.604     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0694     | 0.0694     | 0.0694     |   0.0 |  0.19
Output  | 0.00011997 | 0.00011997 | 0.00011997 |   0.0 |  0.00
Modify  | 0.54118    | 0.54118    | 0.54118    |   0.0 |  1.49
Other   |            | 0.06464    |            |       |  0.18

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:      688444.0 ave      688444 max      688444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688444
Ave neighs/atom = 86.055500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.208846923405, Press = 0.387273684751413
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 = 4.941586
  ghost atom cutoff = 4.941586
  binsize = 2.470793, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.941586
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58292.397   -58292.397   -58637.236   -58637.236    333.51534    333.51534    45387.394    45387.394   -3258.6772   -3258.6772 
   30000   -58282.392   -58282.392   -58629.926   -58629.926     336.1214     336.1214    45340.825    45340.825    1697.3489    1697.3489 
Loop time of 36.2721 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.382 ns/day, 10.076 hours/ns, 27.569 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    | 35.597     | 35.597     | 35.597     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069306   | 0.069306   | 0.069306   |   0.0 |  0.19
Output  | 9.1459e-05 | 9.1459e-05 | 9.1459e-05 |   0.0 |  0.00
Modify  | 0.54105    | 0.54105    | 0.54105    |   0.0 |  1.49
Other   |            | 0.06466    |            |       |  0.18

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:      688358.0 ave      688358 max      688358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688358
Ave neighs/atom = 86.044750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45354.0094898678

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0