# 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 = 0.003 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 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_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   -58732.767   -58732.767   -58994.512   -58994.512       253.15       253.15    45167.158    45167.158    6189.7348    6189.7348 
    1000   -58444.094   -58444.094   -58722.404   -58722.404    269.17145    269.17145    45335.439    45335.439   -2032.0222   -2032.0222 
Loop time of 37.8849 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.281 ns/day, 10.524 hours/ns, 26.396 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    | 37.183     | 37.183     | 37.183     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072863   | 0.072863   | 0.072863   |   0.0 |  0.19
Output  | 0.00035774 | 0.00035774 | 0.00035774 |   0.0 |  0.00
Modify  | 0.55408    | 0.55408    | 0.55408    |   0.0 |  1.46
Other   |            | 0.07484    |            |       |  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:      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   -58444.094   -58444.094   -58722.404   -58722.404    269.17145    269.17145    45335.439    45335.439   -2032.0222   -2032.0222 
    2000   -58471.679   -58471.679   -58726.414   -58726.414     246.3697     246.3697    45308.256    45308.256   -112.36012   -112.36012 
Loop time of 37.6577 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.294 ns/day, 10.460 hours/ns, 26.555 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    | 36.978     | 36.978     | 36.978     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070662   | 0.070662   | 0.070662   |   0.0 |  0.19
Output  | 0.00016394 | 0.00016394 | 0.00016394 |   0.0 |  0.00
Modify  | 0.53973    | 0.53973    | 0.53973    |   0.0 |  1.43
Other   |            | 0.06927    |            |       |  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:      688116.0 ave      688116 max      688116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688116
Ave neighs/atom = 86.014500
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   -58471.679   -58471.679   -58726.414   -58726.414     246.3697     246.3697    45308.256    45308.256   -112.36012   -112.36012 
    3000   -58458.821   -58458.821   -58706.933   -58706.933    239.96452    239.96452     45295.53     45295.53    1569.1002    1569.1002 
Loop time of 47.3921 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.823 ns/day, 13.164 hours/ns, 21.101 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    | 46.52      | 46.52      | 46.52      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088653   | 0.088653   | 0.088653   |   0.0 |  0.19
Output  | 0.00016422 | 0.00016422 | 0.00016422 |   0.0 |  0.00
Modify  | 0.68879    | 0.68879    | 0.68879    |   0.0 |  1.45
Other   |            | 0.09423    |            |       |  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:      688186.0 ave      688186 max      688186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688186
Ave neighs/atom = 86.023250
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   -58458.821   -58458.821   -58706.933   -58706.933    239.96452    239.96452     45295.53     45295.53    1569.1002    1569.1002 
    4000   -58463.286   -58463.286   -58717.979   -58717.979    246.32985    246.32985    45334.388    45334.388   -2445.8195   -2445.8195 
Loop time of 50.7983 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.701 ns/day, 14.111 hours/ns, 19.686 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    | 49.849     | 49.849     | 49.849     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095223   | 0.095223   | 0.095223   |   0.0 |  0.19
Output  | 0.00031855 | 0.00031855 | 0.00031855 |   0.0 |  0.00
Modify  | 0.74513    | 0.74513    | 0.74513    |   0.0 |  1.47
Other   |            | 0.109      |            |       |  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:      688182.0 ave      688182 max      688182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688182
Ave neighs/atom = 86.022750
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   -58463.286   -58463.286   -58717.979   -58717.979    246.32985    246.32985    45334.388    45334.388   -2445.8195   -2445.8195 
    5000   -58465.345   -58465.345   -58724.397   -58724.397    250.54643    250.54643    45274.542    45274.542    3330.7755    3330.7755 
Loop time of 44.3016 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.950 ns/day, 12.306 hours/ns, 22.573 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    | 43.478     | 43.478     | 43.478     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084704   | 0.084704   | 0.084704   |   0.0 |  0.19
Output  | 0.0001334  | 0.0001334  | 0.0001334  |   0.0 |  0.00
Modify  | 0.64975    | 0.64975    | 0.64975    |   0.0 |  1.47
Other   |            | 0.08867    |            |       |  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:      688172.0 ave      688172 max      688172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688172
Ave neighs/atom = 86.021500
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 = 253.237696590465, Press = -1291.54295001079
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   -58465.345   -58465.345   -58724.397   -58724.397    250.54643    250.54643    45274.542    45274.542    3330.7755    3330.7755 
    6000   -58458.769   -58458.769   -58718.978   -58718.978    251.66447    251.66447    45313.174    45313.174   -221.33917   -221.33917 
Loop time of 47.0554 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.836 ns/day, 13.071 hours/ns, 21.252 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    | 46.162     | 46.162     | 46.162     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089577   | 0.089577   | 0.089577   |   0.0 |  0.19
Output  | 0.00026457 | 0.00026457 | 0.00026457 |   0.0 |  0.00
Modify  | 0.70571    | 0.70571    | 0.70571    |   0.0 |  1.50
Other   |            | 0.0983     |            |       |  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:      688156.0 ave      688156 max      688156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688156
Ave neighs/atom = 86.019500
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 = 252.832402251067, Press = 17.6159077202224
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   -58458.769   -58458.769   -58718.978   -58718.978    251.66447    251.66447    45313.174    45313.174   -221.33917   -221.33917 
    7000   -58467.635   -58467.635   -58730.852   -58730.852    254.57418    254.57418    45320.075    45320.075   -1199.7654   -1199.7654 
Loop time of 42.8802 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.015 ns/day, 11.911 hours/ns, 23.321 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    | 42.067     | 42.067     | 42.067     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08232    | 0.08232    | 0.08232    |   0.0 |  0.19
Output  | 0.00012411 | 0.00012411 | 0.00012411 |   0.0 |  0.00
Modify  | 0.6426     | 0.6426     | 0.6426     |   0.0 |  1.50
Other   |            | 0.0881     |            |       |  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:      688174.0 ave      688174 max      688174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688174
Ave neighs/atom = 86.021750
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 = 253.058701409109, Press = -50.4455317191122
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   -58467.635   -58467.635   -58730.852   -58730.852    254.57418    254.57418    45320.075    45320.075   -1199.7654   -1199.7654 
    8000   -58458.832   -58458.832   -58725.147   -58725.147    257.56992    257.56992    45293.031    45293.031     1681.628     1681.628 
Loop time of 48.9523 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.765 ns/day, 13.598 hours/ns, 20.428 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    | 48.021     | 48.021     | 48.021     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092922   | 0.092922   | 0.092922   |   0.0 |  0.19
Output  | 0.00014717 | 0.00014717 | 0.00014717 |   0.0 |  0.00
Modify  | 0.73441    | 0.73441    | 0.73441    |   0.0 |  1.50
Other   |            | 0.1036     |            |       |  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:      688086.0 ave      688086 max      688086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688086
Ave neighs/atom = 86.010750
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 = 253.1046505658, Press = -21.1970640168488
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   -58458.832   -58458.832   -58725.147   -58725.147    257.56992    257.56992    45293.031    45293.031     1681.628     1681.628 
    9000   -58465.603   -58465.603   -58723.872   -58723.872    249.78866    249.78866     45325.11     45325.11    -1596.937    -1596.937 
Loop time of 49.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.755 ns/day, 13.673 hours/ns, 20.315 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    | 48.299     | 48.299     | 48.299     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091701   | 0.091701   | 0.091701   |   0.0 |  0.19
Output  | 0.00012468 | 0.00012468 | 0.00012468 |   0.0 |  0.00
Modify  | 0.73173    | 0.73173    | 0.73173    |   0.0 |  1.49
Other   |            | 0.1017     |            |       |  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:      688122.0 ave      688122 max      688122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688122
Ave neighs/atom = 86.015250
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 = 253.053292142018, Press = -14.1284766855609
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   -58465.603   -58465.603   -58723.872   -58723.872    249.78866    249.78866     45325.11     45325.11    -1596.937    -1596.937 
   10000     -58463.7     -58463.7   -58724.019   -58724.019    251.77071    251.77071    45302.735    45302.735    543.07333    543.07333 
Loop time of 43.1227 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.004 ns/day, 11.979 hours/ns, 23.190 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    | 42.312     | 42.312     | 42.312     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081544   | 0.081544   | 0.081544   |   0.0 |  0.19
Output  | 0.00022577 | 0.00022577 | 0.00022577 |   0.0 |  0.00
Modify  | 0.64173    | 0.64173    | 0.64173    |   0.0 |  1.49
Other   |            | 0.08729    |            |       |  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:      688132.0 ave      688132 max      688132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688132
Ave neighs/atom = 86.016500
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 = 253.137560598021, Press = -30.1167204366621
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     -58463.7     -58463.7   -58724.019   -58724.019    251.77071    251.77071    45302.735    45302.735    543.07333    543.07333 
   11000   -58460.505   -58460.505   -58724.148   -58724.148    254.98564    254.98564    45277.954    45277.954    3156.9695    3156.9695 
Loop time of 44.5365 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.940 ns/day, 12.371 hours/ns, 22.453 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    | 43.683     | 43.683     | 43.683     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086191   | 0.086191   | 0.086191   |   0.0 |  0.19
Output  | 0.00016608 | 0.00016608 | 0.00016608 |   0.0 |  0.00
Modify  | 0.67296    | 0.67296    | 0.67296    |   0.0 |  1.51
Other   |            | 0.09436    |            |       |  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:      688168.0 ave      688168 max      688168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688168
Ave neighs/atom = 86.021000
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 = 253.029128428877, Press = 4.92730160329483
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   -58460.505   -58460.505   -58724.148   -58724.148    254.98564    254.98564    45277.954    45277.954    3156.9695    3156.9695 
   12000   -58468.119   -58468.119   -58728.271   -58728.271    251.60909    251.60909    45325.095    45325.095   -1637.1138   -1637.1138 
Loop time of 54.797 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.577 ns/day, 15.221 hours/ns, 18.249 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    | 53.763     | 53.763     | 53.763     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10092    | 0.10092    | 0.10092    |   0.0 |  0.18
Output  | 0.00027618 | 0.00027618 | 0.00027618 |   0.0 |  0.00
Modify  | 0.81941    | 0.81941    | 0.81941    |   0.0 |  1.50
Other   |            | 0.1135     |            |       |  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:      688128.0 ave      688128 max      688128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688128
Ave neighs/atom = 86.016000
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 = 253.009101131743, Press = -11.6492907781303
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   -58468.119   -58468.119   -58728.271   -58728.271    251.60909    251.60909    45325.095    45325.095   -1637.1138   -1637.1138 
   13000   -58461.167   -58461.167   -58723.336   -58723.336    253.56079    253.56079    45297.327    45297.327    1166.3954    1166.3954 
Loop time of 52.0189 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.661 ns/day, 14.450 hours/ns, 19.224 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    | 51.038     | 51.038     | 51.038     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096439   | 0.096439   | 0.096439   |   0.0 |  0.19
Output  | 0.00012914 | 0.00012914 | 0.00012914 |   0.0 |  0.00
Modify  | 0.77838    | 0.77838    | 0.77838    |   0.0 |  1.50
Other   |            | 0.1061     |            |       |  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:      688118.0 ave      688118 max      688118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688118
Ave neighs/atom = 86.014750
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 = 252.901313063419, Press = -11.0097786400219
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   -58461.167   -58461.167   -58723.336   -58723.336    253.56079    253.56079    45297.327    45297.327    1166.3954    1166.3954 
   14000   -58469.842   -58469.842   -58723.626   -58723.626    245.45092    245.45092    45312.291    45312.291   -550.27874   -550.27874 
Loop time of 52.7673 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.637 ns/day, 14.658 hours/ns, 18.951 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    | 51.773     | 51.773     | 51.773     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098009   | 0.098009   | 0.098009   |   0.0 |  0.19
Output  | 0.00023271 | 0.00023271 | 0.00023271 |   0.0 |  0.00
Modify  | 0.78887    | 0.78887    | 0.78887    |   0.0 |  1.49
Other   |            | 0.1074     |            |       |  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:      688128.0 ave      688128 max      688128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688128
Ave neighs/atom = 86.016000
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 = 252.891690392174, Press = -4.31670939160556
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   -58469.842   -58469.842   -58723.626   -58723.626    245.45092    245.45092    45312.291    45312.291   -550.27874   -550.27874 
   15000   -58460.869   -58460.869   -58724.352   -58724.352     254.8317     254.8317    45324.957    45324.957   -1485.1997   -1485.1997 
Loop time of 45.3932 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.903 ns/day, 12.609 hours/ns, 22.030 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    | 44.546     | 44.546     | 44.546     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08451    | 0.08451    | 0.08451    |   0.0 |  0.19
Output  | 0.00013083 | 0.00013083 | 0.00013083 |   0.0 |  0.00
Modify  | 0.67292    | 0.67292    | 0.67292    |   0.0 |  1.48
Other   |            | 0.08934    |            |       |  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:      688138.0 ave      688138 max      688138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688138
Ave neighs/atom = 86.017250
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 = 252.830797126504, Press = -13.9431285092869
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   -58460.869   -58460.869   -58724.352   -58724.352     254.8317     254.8317    45324.957    45324.957   -1485.1997   -1485.1997 
   16000   -58463.762   -58463.762   -58725.049   -58725.049    252.70698    252.70698    45264.862    45264.862      4330.14      4330.14 
Loop time of 47.2196 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.830 ns/day, 13.117 hours/ns, 21.178 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    | 46.331     | 46.331     | 46.331     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088181   | 0.088181   | 0.088181   |   0.0 |  0.19
Output  | 0.00012311 | 0.00012311 | 0.00012311 |   0.0 |  0.00
Modify  | 0.7065     | 0.7065     | 0.7065     |   0.0 |  1.50
Other   |            | 0.09381    |            |       |  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:      688152.0 ave      688152 max      688152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688152
Ave neighs/atom = 86.019000
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 = 252.822579886533, Press = -3.15588405221587
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   -58463.762   -58463.762   -58725.049   -58725.049    252.70698    252.70698    45264.862    45264.862      4330.14      4330.14 
   17000   -58460.604   -58460.604   -58723.074   -58723.074    253.85139    253.85139    45329.764    45329.764   -1943.5366   -1943.5366 
Loop time of 45.4027 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.903 ns/day, 12.612 hours/ns, 22.025 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.562     | 44.562     | 44.562     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083779   | 0.083779   | 0.083779   |   0.0 |  0.18
Output  | 8.962e-05  | 8.962e-05  | 8.962e-05  |   0.0 |  0.00
Modify  | 0.66966    | 0.66966    | 0.66966    |   0.0 |  1.47
Other   |            | 0.08753    |            |       |  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:      688154.0 ave      688154 max      688154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688154
Ave neighs/atom = 86.019250
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 = 252.873549149296, Press = -4.28332627838594
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   -58460.604   -58460.604   -58723.074   -58723.074    253.85139    253.85139    45329.764    45329.764   -1943.5366   -1943.5366 
   18000   -58464.305   -58464.305   -58724.844   -58724.844    251.98366    251.98366    45305.181    45305.181    250.24476    250.24476 
Loop time of 48.4951 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.782 ns/day, 13.471 hours/ns, 20.621 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    | 47.584     | 47.584     | 47.584     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090581   | 0.090581   | 0.090581   |   0.0 |  0.19
Output  | 0.00012213 | 0.00012213 | 0.00012213 |   0.0 |  0.00
Modify  | 0.72265    | 0.72265    | 0.72265    |   0.0 |  1.49
Other   |            | 0.0976     |            |       |  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:      688138.0 ave      688138 max      688138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688138
Ave neighs/atom = 86.017250
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 = 252.937291689304, Press = -7.5068389492887
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   -58464.305   -58464.305   -58724.844   -58724.844    251.98366    251.98366    45305.181    45305.181    250.24476    250.24476 
   19000   -58466.145   -58466.145   -58725.682   -58725.682    251.01454    251.01454    45299.404    45299.404    842.37067    842.37067 
Loop time of 40.9844 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.108 ns/day, 11.385 hours/ns, 24.400 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    | 40.224     | 40.224     | 40.224     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076493   | 0.076493   | 0.076493   |   0.0 |  0.19
Output  | 0.00012571 | 0.00012571 | 0.00012571 |   0.0 |  0.00
Modify  | 0.60633    | 0.60633    | 0.60633    |   0.0 |  1.48
Other   |            | 0.07768    |            |       |  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:      688110.0 ave      688110 max      688110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688110
Ave neighs/atom = 86.013750
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 = 253.011260412077, Press = -3.19100401646965
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   -58466.145   -58466.145   -58725.682   -58725.682    251.01454    251.01454    45299.404    45299.404    842.37067    842.37067 
   20000   -58464.588   -58464.588    -58729.57    -58729.57    256.28091    256.28091    45332.645    45332.645   -2413.8001   -2413.8001 
Loop time of 38.5025 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.244 ns/day, 10.695 hours/ns, 25.972 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    | 37.797     | 37.797     | 37.797     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071975   | 0.071975   | 0.071975   |   0.0 |  0.19
Output  | 9.9258e-05 | 9.9258e-05 | 9.9258e-05 |   0.0 |  0.00
Modify  | 0.56346    | 0.56346    | 0.56346    |   0.0 |  1.46
Other   |            | 0.0697     |            |       |  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:      688150.0 ave      688150 max      688150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688150
Ave neighs/atom = 86.018750
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 = 253.015537722812, Press = -5.76380406330803
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   -58464.588   -58464.588    -58729.57    -58729.57    256.28091    256.28091    45332.645    45332.645   -2413.8001   -2413.8001 
   21000   -58462.328   -58462.328   -58721.319   -58721.319    250.48708    250.48708    45275.488    45275.488    3270.5727    3270.5727 
Loop time of 36.9621 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.338 ns/day, 10.267 hours/ns, 27.055 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    | 36.291     | 36.291     | 36.291     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068922   | 0.068922   | 0.068922   |   0.0 |  0.19
Output  | 9.2775e-05 | 9.2775e-05 | 9.2775e-05 |   0.0 |  0.00
Modify  | 0.53704    | 0.53704    | 0.53704    |   0.0 |  1.45
Other   |            | 0.06483    |            |       |  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:      688114.0 ave      688114 max      688114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688114
Ave neighs/atom = 86.014250
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 = 253.041234505306, Press = -7.70700308009678
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   -58462.328   -58462.328   -58721.319   -58721.319    250.48708    250.48708    45275.488    45275.488    3270.5727    3270.5727 
   22000   -58466.775   -58466.775   -58726.846   -58726.846    251.53171    251.53171    45309.668    45309.668    19.966901    19.966901 
Loop time of 38.3836 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.251 ns/day, 10.662 hours/ns, 26.053 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    | 37.644     | 37.644     | 37.644     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075259   | 0.075259   | 0.075259   |   0.0 |  0.20
Output  | 0.00013868 | 0.00013868 | 0.00013868 |   0.0 |  0.00
Modify  | 0.57857    | 0.57857    | 0.57857    |   0.0 |  1.51
Other   |            | 0.08559    |            |       |  0.22

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:      688152.0 ave      688152 max      688152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688152
Ave neighs/atom = 86.019000
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
45309.0175330165

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0