# 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 5.430949784815312*${_u_distance}
variable latticeconst_converted equal 5.430949784815312*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094978481531
Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498
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 (54.309498 54.309498 54.309498)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 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 SW_StillingerWeber_1985_Si__MO_405512056662_006
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 160187.034626825    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*1*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.034626825*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.034626825 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_405512056662_006#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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -34429.455   -34429.455     -34691.2     -34691.2       253.15       253.15    160187.03    160187.03    1745.2961    1745.2961 
    1000   -34145.968   -34145.968    -34417.36    -34417.36    262.47989    262.47989    160730.74    160730.74   -244.10025   -244.10025 
Loop time of 10.9524 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.889 ns/day, 3.042 hours/ns, 91.304 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.572     | 10.572     | 10.572     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046974   | 0.046974   | 0.046974   |   0.0 |  0.43
Output  | 5.5e-05    | 5.5e-05    | 5.5e-05    |   0.0 |  0.00
Modify  | 0.30074    | 0.30074    | 0.30074    |   0.0 |  2.75
Other   |            | 0.03223    |            |       |  0.29

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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -34145.968   -34145.968    -34417.36    -34417.36    262.47989    262.47989    160730.74    160730.74   -244.10025   -244.10025 
    2000   -34173.065   -34173.065   -34425.314   -34425.314     243.9658     243.9658    160670.66    160670.66    -62.99577    -62.99577 
Loop time of 11.0814 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.797 ns/day, 3.078 hours/ns, 90.241 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    | 10.722     | 10.722     | 10.722     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043206   | 0.043206   | 0.043206   |   0.0 |  0.39
Output  | 6.96e-05   | 6.96e-05   | 6.96e-05   |   0.0 |  0.00
Modify  | 0.28559    | 0.28559    | 0.28559    |   0.0 |  2.58
Other   |            | 0.0301     |            |       |  0.27

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:      274078.0 ave      274078 max      274078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274078
Ave neighs/atom = 34.259750
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -34173.065   -34173.065   -34425.314   -34425.314     243.9658     243.9658    160670.66    160670.66    -62.99577    -62.99577 
    3000   -34162.899   -34162.899       -34430       -34430    258.32982    258.32982    160603.76    160603.76     372.0051     372.0051 
Loop time of 10.6316 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.127 ns/day, 2.953 hours/ns, 94.059 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.289     | 10.289     | 10.289     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040086   | 0.040086   | 0.040086   |   0.0 |  0.38
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.27386    | 0.27386    | 0.27386    |   0.0 |  2.58
Other   |            | 0.02873    |            |       |  0.27

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:      273818.0 ave      273818 max      273818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273818
Ave neighs/atom = 34.227250
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -34162.899   -34162.899       -34430       -34430    258.32982    258.32982    160603.76    160603.76     372.0051     372.0051 
    4000   -34164.776   -34164.776   -34426.156   -34426.156    252.79668    252.79668    160732.06    160732.06   -449.25711   -449.25711 
Loop time of 10.8603 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.956 ns/day, 3.017 hours/ns, 92.078 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    | 10.514     | 10.514     | 10.514     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039978   | 0.039978   | 0.039978   |   0.0 |  0.37
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.27734    | 0.27734    | 0.27734    |   0.0 |  2.55
Other   |            | 0.02895    |            |       |  0.27

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:      273860.0 ave      273860 max      273860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273860
Ave neighs/atom = 34.232500
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -34164.776   -34164.776   -34426.156   -34426.156    252.79668    252.79668    160732.06    160732.06   -449.25711   -449.25711 
    5000   -34166.691   -34166.691   -34422.041   -34422.041    246.96582    246.96582    160653.27    160653.27     23.11333     23.11333 
Loop time of 10.5524 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.188 ns/day, 2.931 hours/ns, 94.765 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    | 10.212     | 10.212     | 10.212     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039364   | 0.039364   | 0.039364   |   0.0 |  0.37
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.27251    | 0.27251    | 0.27251    |   0.0 |  2.58
Other   |            | 0.0283     |            |       |  0.27

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:      273964.0 ave      273964 max      273964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273964
Ave neighs/atom = 34.245500
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 = 253.058085730785, Press = 168.302014171459
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -34166.691   -34166.691   -34422.041   -34422.041    246.96582    246.96582    160653.27    160653.27     23.11333     23.11333 
    6000   -34161.301   -34161.301   -34424.889   -34424.889    254.93229    254.93229    160528.92    160528.92    932.81832    932.81832 
Loop time of 10.6013 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.150 ns/day, 2.945 hours/ns, 94.328 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    | 10.255     | 10.255     | 10.255     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039581   | 0.039581   | 0.039581   |   0.0 |  0.37
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.27878    | 0.27878    | 0.27878    |   0.0 |  2.63
Other   |            | 0.02832    |            |       |  0.27

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:      274172.0 ave      274172 max      274172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274172
Ave neighs/atom = 34.271500
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 = 252.829031263103, Press = -1.82179245115629
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -34161.301   -34161.301   -34424.889   -34424.889    254.93229    254.93229    160528.92    160528.92    932.81832    932.81832 
    7000   -34170.002   -34170.002   -34426.852   -34426.852    248.41531    248.41531    160862.56    160862.56   -1277.9925   -1277.9925 
Loop time of 10.7748 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.019 ns/day, 2.993 hours/ns, 92.809 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    | 10.426     | 10.426     | 10.426     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039945   | 0.039945   | 0.039945   |   0.0 |  0.37
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.28006    | 0.28006    | 0.28006    |   0.0 |  2.60
Other   |            | 0.02863    |            |       |  0.27

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:      273870.0 ave      273870 max      273870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273870
Ave neighs/atom = 34.233750
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 = 253.055380265327, Press = -4.05244599080934
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -34170.002   -34170.002   -34426.852   -34426.852    248.41531    248.41531    160862.56    160862.56   -1277.9925   -1277.9925 
    8000   -34163.572   -34163.572   -34423.497   -34423.497    251.39027    251.39027    160619.57    160619.57    249.52585    249.52585 
Loop time of 10.7001 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.075 ns/day, 2.972 hours/ns, 93.457 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    | 10.352     | 10.352     | 10.352     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039688   | 0.039688   | 0.039688   |   0.0 |  0.37
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.27969    | 0.27969    | 0.27969    |   0.0 |  2.61
Other   |            | 0.02838    |            |       |  0.27

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:      273860.0 ave      273860 max      273860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273860
Ave neighs/atom = 34.232500
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 = 253.093654201254, Press = 7.51215046066883
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -34163.572   -34163.572   -34423.497   -34423.497    251.39027    251.39027    160619.57    160619.57    249.52585    249.52585 
    9000   -34167.454   -34167.454   -34429.893   -34429.893    253.82096    253.82096    160634.99    160634.99    256.39472    256.39472 
Loop time of 10.8562 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.959 ns/day, 3.016 hours/ns, 92.113 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    | 10.504     | 10.504     | 10.504     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040401   | 0.040401   | 0.040401   |   0.0 |  0.37
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.28317    | 0.28317    | 0.28317    |   0.0 |  2.61
Other   |            | 0.02885    |            |       |  0.27

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:      274222.0 ave      274222 max      274222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274222
Ave neighs/atom = 34.277750
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 = 253.075990944322, Press = -1.44414894455989
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -34167.454   -34167.454   -34429.893   -34429.893    253.82096    253.82096    160634.99    160634.99    256.39472    256.39472 
   10000   -34164.068   -34164.068   -34422.161   -34422.161    249.61735    249.61735    160709.63    160709.63   -339.05632   -339.05632 
Loop time of 10.7752 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.018 ns/day, 2.993 hours/ns, 92.806 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    | 10.425     | 10.425     | 10.425     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039903   | 0.039903   | 0.039903   |   0.0 |  0.37
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.28182    | 0.28182    | 0.28182    |   0.0 |  2.62
Other   |            | 0.02881    |            |       |  0.27

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:      273794.0 ave      273794 max      273794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273794
Ave neighs/atom = 34.224250
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 = 253.117188308572, Press = 0.821077959185338
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -34164.068   -34164.068   -34422.161   -34422.161    249.61735    249.61735    160709.63    160709.63   -339.05632   -339.05632 
   11000   -34162.554   -34162.554   -34426.238   -34426.238    255.02548    255.02548    160651.61    160651.61     66.20395     66.20395 
Loop time of 10.8602 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.956 ns/day, 3.017 hours/ns, 92.079 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    | 10.507     | 10.507     | 10.507     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040379   | 0.040379   | 0.040379   |   0.0 |  0.37
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.28341    | 0.28341    | 0.28341    |   0.0 |  2.61
Other   |            | 0.02896    |            |       |  0.27

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:      274068.0 ave      274068 max      274068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274068
Ave neighs/atom = 34.258500
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 = 253.017119121878, Press = 3.6258187867297
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -34162.554   -34162.554   -34426.238   -34426.238    255.02548    255.02548    160651.61    160651.61     66.20395     66.20395 
   12000    -34165.76    -34165.76   -34424.869   -34424.869    250.60056    250.60056    160543.72    160543.72    744.26368    744.26368 
Loop time of 10.4954 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.232 ns/day, 2.915 hours/ns, 95.280 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    | 10.151     | 10.151     | 10.151     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039454   | 0.039454   | 0.039454   |   0.0 |  0.38
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.27687    | 0.27687    | 0.27687    |   0.0 |  2.64
Other   |            | 0.02812    |            |       |  0.27

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:      274156.0 ave      274156 max      274156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274156
Ave neighs/atom = 34.269500
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 = 253.182428705738, Press = -2.62026844598929
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -34165.76    -34165.76   -34424.869   -34424.869    250.60056    250.60056    160543.72    160543.72    744.26368    744.26368 
   13000   -34169.003   -34169.003    -34428.87    -34428.87    251.33382    251.33382    160761.95    160761.95   -623.00661   -623.00661 
Loop time of 10.9118 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.918 ns/day, 3.031 hours/ns, 91.644 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    | 10.559     | 10.559     | 10.559     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040108   | 0.040108   | 0.040108   |   0.0 |  0.37
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.28391    | 0.28391    | 0.28391    |   0.0 |  2.60
Other   |            | 0.029      |            |       |  0.27

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:      274050.0 ave      274050 max      274050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274050
Ave neighs/atom = 34.256250
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 = 253.158203520729, Press = 1.02772465003966
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -34169.003   -34169.003    -34428.87    -34428.87    251.33382    251.33382    160761.95    160761.95   -623.00661   -623.00661 
   14000   -34162.743   -34162.743   -34430.595   -34430.595    259.05715    259.05715    160637.59    160637.59    250.01208    250.01208 
Loop time of 10.6923 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.081 ns/day, 2.970 hours/ns, 93.526 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    | 10.344     | 10.344     | 10.344     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039691   | 0.039691   | 0.039691   |   0.0 |  0.37
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.2798     | 0.2798     | 0.2798     |   0.0 |  2.62
Other   |            | 0.02847    |            |       |  0.27

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:      273908.0 ave      273908 max      273908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273908
Ave neighs/atom = 34.238500
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 = 253.097368805429, Press = 1.05240597178132
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -34162.743   -34162.743   -34430.595   -34430.595    259.05715    259.05715    160637.59    160637.59    250.01208    250.01208 
   15000   -34160.878   -34160.878   -34423.738   -34423.738     254.2286     254.2286    160662.08    160662.08    42.926797    42.926797 
Loop time of 10.5992 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.152 ns/day, 2.944 hours/ns, 94.347 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    | 10.256     | 10.256     | 10.256     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03881    | 0.03881    | 0.03881    |   0.0 |  0.37
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.27648    | 0.27648    | 0.27648    |   0.0 |  2.61
Other   |            | 0.02806    |            |       |  0.26

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:      273804.0 ave      273804 max      273804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273804
Ave neighs/atom = 34.225500
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 = 253.110554858215, Press = -0.633142825775428
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -34160.878   -34160.878   -34423.738   -34423.738     254.2286     254.2286    160662.08    160662.08    42.926797    42.926797 
   16000   -34167.922   -34167.922   -34432.116   -34432.116    255.51806    255.51806    160769.53    160769.53   -667.03335   -667.03335 
Loop time of 10.5977 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.153 ns/day, 2.944 hours/ns, 94.360 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    | 10.254     | 10.254     | 10.254     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03884    | 0.03884    | 0.03884    |   0.0 |  0.37
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.27703    | 0.27703    | 0.27703    |   0.0 |  2.61
Other   |            | 0.02803    |            |       |  0.26

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:      273922.0 ave      273922 max      273922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273922
Ave neighs/atom = 34.240250
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 = 253.206330193942, Press = 0.63398419965063
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -34167.922   -34167.922   -34432.116   -34432.116    255.51806    255.51806    160769.53    160769.53   -667.03335   -667.03335 
   17000   -34163.614   -34163.614   -34427.686   -34427.686    255.40034    255.40034     160581.8     160581.8    481.23974    481.23974 
Loop time of 10.3025 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.386 ns/day, 2.862 hours/ns, 97.064 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    | 9.9653     | 9.9653     | 9.9653     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038493   | 0.038493   | 0.038493   |   0.0 |  0.37
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.27151    | 0.27151    | 0.27151    |   0.0 |  2.64
Other   |            | 0.02715    |            |       |  0.26

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:      273806.0 ave      273806 max      273806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273806
Ave neighs/atom = 34.225750
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 = 253.202333299454, Press = 0.681334788814168
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -34163.614   -34163.614   -34427.686   -34427.686    255.40034    255.40034     160581.8     160581.8    481.23974    481.23974 
   18000   -34165.936   -34165.936   -34438.255   -34438.255    263.37758    263.37758    160808.72    160808.72   -877.18608   -877.18608 
Loop time of 10.3938 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.313 ns/day, 2.887 hours/ns, 96.211 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    | 10.056     | 10.056     | 10.056     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038144   | 0.038144   | 0.038144   |   0.0 |  0.37
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.27224    | 0.27224    | 0.27224    |   0.0 |  2.62
Other   |            | 0.02756    |            |       |  0.27

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:      274054.0 ave      274054 max      274054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274054
Ave neighs/atom = 34.256750
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 = 253.245427271801, Press = -1.32955256034185
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -34165.936   -34165.936   -34438.255   -34438.255    263.37758    263.37758    160808.72    160808.72   -877.18608   -877.18608 
   19000   -34161.342   -34161.342   -34421.339   -34421.339    251.45921    251.45921    160655.75    160655.75    110.48642    110.48642 
Loop time of 10.4655 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.256 ns/day, 2.907 hours/ns, 95.552 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.126     | 10.126     | 10.126     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038253   | 0.038253   | 0.038253   |   0.0 |  0.37
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.27392    | 0.27392    | 0.27392    |   0.0 |  2.62
Other   |            | 0.02754    |            |       |  0.26

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:      273622.0 ave      273622 max      273622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273622
Ave neighs/atom = 34.202750
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 = 253.276397480942, Press = 3.03939667346244
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -34161.342   -34161.342   -34421.339   -34421.339    251.45921    251.45921    160655.75    160655.75    110.48642    110.48642 
   20000   -34169.174   -34169.174   -34430.143   -34430.143    252.39953    252.39953    160596.25    160596.25    451.46834    451.46834 
Loop time of 10.3058 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.384 ns/day, 2.863 hours/ns, 97.033 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    | 9.9683     | 9.9683     | 9.9683     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038232   | 0.038232   | 0.038232   |   0.0 |  0.37
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.27187    | 0.27187    | 0.27187    |   0.0 |  2.64
Other   |            | 0.02733    |            |       |  0.27

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:      273970.0 ave      273970 max      273970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273970
Ave neighs/atom = 34.246250
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
160666.299098252

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0