# 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 5.429390251636505*${_u_distance}
variable latticeconst_converted equal 5.429390251636505*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42939025163651
Lattice spacing in x,y,z = 5.4293903 5.4293903 5.4293903
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 (54.293903 54.293903 54.293903)
  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 (54.293903 54.293903 54.293903)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

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


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160049.077947714    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.077947714/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.077947714/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.077947714/(1*1*${_u_distance})
variable      V0_metal equal 160049.077947714/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160049.077947714*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160049.077947714 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_751442731010_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.070 | 5.070 | 5.070 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36691.725   -36691.725   -36994.828   -36994.828       293.15       293.15    160049.08    160049.08     2022.788     2022.788 
    1000   -36360.362   -36360.362   -36672.398   -36672.398    301.78999    301.78999    160919.48    160919.48    685.85769    685.85769 
Loop time of 161.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.534 ns/day, 44.967 hours/ns, 6.177 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    | 160.07     | 160.07     | 160.07     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2154     | 0.2154     | 0.2154     |   0.0 |  0.13
Output  | 0.0003082  | 0.0003082  | 0.0003082  |   0.0 |  0.00
Modify  | 1.4259     | 1.4259     | 1.4259     |   0.0 |  0.88
Other   |            | 0.1696     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36360.362   -36360.362   -36672.398   -36672.398    301.78999    301.78999    160919.48    160919.48    685.85769    685.85769 
    2000   -36391.652   -36391.652   -36689.782   -36689.782    288.34083    288.34083     160917.2     160917.2    493.29288    493.29288 
Loop time of 176.972 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.488 ns/day, 49.159 hours/ns, 5.651 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    | 175.05     | 175.05     | 175.05     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22195    | 0.22195    | 0.22195    |   0.0 |  0.13
Output  | 0.00026252 | 0.00026252 | 0.00026252 |   0.0 |  0.00
Modify  | 1.5222     | 1.5222     | 1.5222     |   0.0 |  0.86
Other   |            | 0.1773     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      298560.0 ave      298560 max      298560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298560
Ave neighs/atom = 37.320000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36391.652   -36391.652   -36689.782   -36689.782    288.34083    288.34083     160917.2     160917.2    493.29288    493.29288 
    3000   -36376.689   -36376.689   -36670.727   -36670.727    284.38264    284.38264    160980.21    160980.21    15.341145    15.341145 
Loop time of 181.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.475 ns/day, 50.554 hours/ns, 5.495 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.02     | 180.02     | 180.02     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23062    | 0.23062    | 0.23062    |   0.0 |  0.13
Output  | 0.00026121 | 0.00026121 | 0.00026121 |   0.0 |  0.00
Modify  | 1.5604     | 1.5604     | 1.5604     |   0.0 |  0.86
Other   |            | 0.1819     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      298040.0 ave      298040 max      298040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298040
Ave neighs/atom = 37.255000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36376.689   -36376.689   -36670.727   -36670.727    284.38264    284.38264    160980.21    160980.21    15.341145    15.341145 
    4000   -36384.053   -36384.053   -36679.533   -36679.533    285.77765    285.77765    161001.85    161001.85    28.512137    28.512137 
Loop time of 177.401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.487 ns/day, 49.278 hours/ns, 5.637 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    | 175.49     | 175.49     | 175.49     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22206    | 0.22206    | 0.22206    |   0.0 |  0.13
Output  | 0.0002611  | 0.0002611  | 0.0002611  |   0.0 |  0.00
Modify  | 1.5161     | 1.5161     | 1.5161     |   0.0 |  0.85
Other   |            | 0.1762     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      298612.0 ave      298612 max      298612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 298612
Ave neighs/atom = 37.326500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36384.053   -36384.053   -36679.533   -36679.533    285.77765    285.77765    161001.85    161001.85    28.512137    28.512137 
    5000   -36382.569   -36382.569   -36692.793   -36692.793    300.03797    300.03797    161009.23    161009.23   -89.339796   -89.339796 
Loop time of 182.535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.473 ns/day, 50.704 hours/ns, 5.478 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    | 180.55     | 180.55     | 180.55     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22958    | 0.22958    | 0.22958    |   0.0 |  0.13
Output  | 0.00026132 | 0.00026132 | 0.00026132 |   0.0 |  0.00
Modify  | 1.5728     | 1.5728     | 1.5728     |   0.0 |  0.86
Other   |            | 0.1802     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297768.0 ave      297768 max      297768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297768
Ave neighs/atom = 37.221000
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 = 294.511759085758, Press = 225.346440087758
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36382.569   -36382.569   -36692.793   -36692.793    300.03797    300.03797    161009.23    161009.23   -89.339796   -89.339796 
    6000   -36379.189   -36379.189   -36680.401   -36680.401     291.3209     291.3209     161077.1     161077.1   -381.01131   -381.01131 
Loop time of 181.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.477 ns/day, 50.299 hours/ns, 5.523 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    | 179.05     | 179.05     | 179.05     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2277     | 0.2277     | 0.2277     |   0.0 |  0.13
Output  | 0.00022728 | 0.00022728 | 0.00022728 |   0.0 |  0.00
Modify  | 1.6209     | 1.6209     | 1.6209     |   0.0 |  0.90
Other   |            | 0.1803     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297614.0 ave      297614 max      297614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297614
Ave neighs/atom = 37.201750
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 = 292.733197362859, Press = 19.221791059253
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36379.189   -36379.189   -36680.401   -36680.401     291.3209     291.3209     161077.1     161077.1   -381.01131   -381.01131 
    7000   -36386.063   -36386.063   -36684.793   -36684.793    288.92033    288.92033    161173.01    161173.01   -979.82079   -979.82079 
Loop time of 181.378 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.476 ns/day, 50.383 hours/ns, 5.513 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    | 179.36     | 179.36     | 179.36     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22867    | 0.22867    | 0.22867    |   0.0 |  0.13
Output  | 0.00030828 | 0.00030828 | 0.00030828 |   0.0 |  0.00
Modify  | 1.6042     | 1.6042     | 1.6042     |   0.0 |  0.88
Other   |            | 0.1825     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297600.0 ave      297600 max      297600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297600
Ave neighs/atom = 37.200000
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 = 293.096318929788, Press = 9.73116783587145
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36386.063   -36386.063   -36684.793   -36684.793    288.92033    288.92033    161173.01    161173.01   -979.82079   -979.82079 
    8000   -36376.928   -36376.928   -36687.085   -36687.085     299.9725     299.9725    161166.12    161166.12   -784.64077   -784.64077 
Loop time of 180.255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.479 ns/day, 50.071 hours/ns, 5.548 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    | 178.24     | 178.24     | 178.24     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22617    | 0.22617    | 0.22617    |   0.0 |  0.13
Output  | 0.00022487 | 0.00022487 | 0.00022487 |   0.0 |  0.00
Modify  | 1.6049     | 1.6049     | 1.6049     |   0.0 |  0.89
Other   |            | 0.1788     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      296972.0 ave      296972 max      296972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296972
Ave neighs/atom = 37.121500
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 = 293.0869293294, Press = 3.42048930324022
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36376.928   -36376.928   -36687.085   -36687.085     299.9725     299.9725    161166.12    161166.12   -784.64077   -784.64077 
    9000   -36386.192   -36386.192   -36686.706   -36686.706      290.646      290.646    161066.63    161066.63   -475.39486   -475.39486 
Loop time of 173.047 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.499 ns/day, 48.069 hours/ns, 5.779 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    | 171.15     | 171.15     | 171.15     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22044    | 0.22044    | 0.22044    |   0.0 |  0.13
Output  | 0.00021968 | 0.00021968 | 0.00021968 |   0.0 |  0.00
Modify  | 1.5048     | 1.5048     | 1.5048     |   0.0 |  0.87
Other   |            | 0.1716     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      296862.0 ave      296862 max      296862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 296862
Ave neighs/atom = 37.107750
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 = 293.089237229463, Press = 0.728318679342741
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36386.192   -36386.192   -36686.706   -36686.706      290.646      290.646    161066.63    161066.63   -475.39486   -475.39486 
   10000   -36378.769   -36378.769   -36681.751   -36681.751    293.03326    293.03326    161080.51    161080.51   -444.75797   -444.75797 
Loop time of 179.385 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.482 ns/day, 49.829 hours/ns, 5.575 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    | 177.4      | 177.4      | 177.4      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22368    | 0.22368    | 0.22368    |   0.0 |  0.12
Output  | 0.000226   | 0.000226   | 0.000226   |   0.0 |  0.00
Modify  | 1.5793     | 1.5793     | 1.5793     |   0.0 |  0.88
Other   |            | 0.1788     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297550.0 ave      297550 max      297550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297550
Ave neighs/atom = 37.193750
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 = 293.130198826117, Press = -0.25124259288913
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36378.769   -36378.769   -36681.751   -36681.751    293.03326    293.03326    161080.51    161080.51   -444.75797   -444.75797 
   11000   -36377.044   -36377.044   -36683.634   -36683.634    296.52246    296.52246    161082.25    161082.25   -381.34978   -381.34978 
Loop time of 176.595 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.054 hours/ns, 5.663 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    | 174.64     | 174.64     | 174.64     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22376    | 0.22376    | 0.22376    |   0.0 |  0.13
Output  | 0.00029751 | 0.00029751 | 0.00029751 |   0.0 |  0.00
Modify  | 1.5493     | 1.5493     | 1.5493     |   0.0 |  0.88
Other   |            | 0.1769     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297350.0 ave      297350 max      297350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297350
Ave neighs/atom = 37.168750
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 = 293.18117123576, Press = -0.794205593432637
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36377.044   -36377.044   -36683.634   -36683.634    296.52246    296.52246    161082.25    161082.25   -381.34978   -381.34978 
   12000   -36382.886   -36382.886   -36689.933   -36689.933    296.96482    296.96482    161044.13    161044.13   -285.74622   -285.74622 
Loop time of 166.388 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.219 hours/ns, 6.010 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    | 164.56     | 164.56     | 164.56     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21394    | 0.21394    | 0.21394    |   0.0 |  0.13
Output  | 0.00022386 | 0.00022386 | 0.00022386 |   0.0 |  0.00
Modify  | 1.4419     | 1.4419     | 1.4419     |   0.0 |  0.87
Other   |            | 0.168      |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297416.0 ave      297416 max      297416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297416
Ave neighs/atom = 37.177000
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 = 293.371158847002, Press = -0.937115697460156
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36382.886   -36382.886   -36689.933   -36689.933    296.96482    296.96482    161044.13    161044.13   -285.74622   -285.74622 
   13000   -36379.629   -36379.629   -36693.614   -36693.614    303.67452    303.67452    160999.69    160999.69    84.983342    84.983342 
Loop time of 169.734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.509 ns/day, 47.148 hours/ns, 5.892 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    | 167.89     | 167.89     | 167.89     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21505    | 0.21505    | 0.21505    |   0.0 |  0.13
Output  | 0.00022309 | 0.00022309 | 0.00022309 |   0.0 |  0.00
Modify  | 1.4608     | 1.4608     | 1.4608     |   0.0 |  0.86
Other   |            | 0.1698     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297588.0 ave      297588 max      297588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297588
Ave neighs/atom = 37.198500
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 = 293.304409090582, Press = -1.37239696026249
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36379.629   -36379.629   -36693.614   -36693.614    303.67452    303.67452    160999.69    160999.69    84.983342    84.983342 
   14000   -36390.146   -36390.146   -36695.114   -36695.114    294.95359    294.95359    160923.19    160923.19    306.04352    306.04352 
Loop time of 167.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.566 hours/ns, 5.965 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    | 165.8      | 165.8      | 165.8      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.214      | 0.214      | 0.214      |   0.0 |  0.13
Output  | 0.00031204 | 0.00031204 | 0.00031204 |   0.0 |  0.00
Modify  | 1.449      | 1.449      | 1.449      |   0.0 |  0.86
Other   |            | 0.1699     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297396.0 ave      297396 max      297396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297396
Ave neighs/atom = 37.174500
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 = 293.150112977598, Press = -1.9700340384027
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36390.146   -36390.146   -36695.114   -36695.114    294.95359    294.95359    160923.19    160923.19    306.04352    306.04352 
   15000   -36380.277   -36380.277   -36692.796   -36692.796    302.25653    302.25653    160950.65    160950.65    337.68456    337.68456 
Loop time of 180.349 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.479 ns/day, 50.097 hours/ns, 5.545 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    | 178.33     | 178.33     | 178.33     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22882    | 0.22882    | 0.22882    |   0.0 |  0.13
Output  | 0.00035511 | 0.00035511 | 0.00035511 |   0.0 |  0.00
Modify  | 1.611      | 1.611      | 1.611      |   0.0 |  0.89
Other   |            | 0.1807     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297554.0 ave      297554 max      297554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297554
Ave neighs/atom = 37.194250
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 = 293.059550383202, Press = -0.44561320601321
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.454 | 5.454 | 5.454 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36380.277   -36380.277   -36692.796   -36692.796    302.25653    302.25653    160950.65    160950.65    337.68456    337.68456 
   16000   -36390.755   -36390.755   -36683.146   -36683.146    282.78923    282.78923    160924.19    160924.19    399.94477    399.94477 
Loop time of 178.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.483 ns/day, 49.718 hours/ns, 5.587 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    | 177        | 177        | 177        |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22645    | 0.22645    | 0.22645    |   0.0 |  0.13
Output  | 0.00022455 | 0.00022455 | 0.00022455 |   0.0 |  0.00
Modify  | 1.5799     | 1.5799     | 1.5799     |   0.0 |  0.88
Other   |            | 0.1773     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      297738.0 ave      297738 max      297738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297738
Ave neighs/atom = 37.217250
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160998.941014717

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0