# 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 5.430949792265892*${_u_distance}
variable latticeconst_converted equal 5.430949792265892*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094979226589
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_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003
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 160187.035286095    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.035286095/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.035286095/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.035286095/(1*1*${_u_distance})
variable      V0_metal equal 160187.035286095/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.035286095*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.035286095 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_381114941873_003#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   -36736.895   -36736.895   -37039.998   -37039.998       293.15       293.15    160187.04    160187.04    2021.0646    2021.0646 
    1000   -36409.043   -36409.043   -36730.952   -36730.952    311.33907    311.33907       161064       161064   -683.52404   -683.52404 
Loop time of 8.76487 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.858 ns/day, 2.435 hours/ns, 114.092 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3902     | 8.3902     | 8.3902     |   0.0 | 95.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041389   | 0.041389   | 0.041389   |   0.0 |  0.47
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.3034     | 0.3034     | 0.3034     |   0.0 |  3.46
Other   |            | 0.02986    |            |       |  0.34

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   -36409.043   -36409.043   -36730.952   -36730.952    311.33907    311.33907       161064       161064   -683.52404   -683.52404 
    2000    -36440.55    -36440.55   -36731.539   -36731.539      281.434      281.434    160923.38    160923.38    31.640438    31.640438 
Loop time of 9.60829 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.992 ns/day, 2.669 hours/ns, 104.077 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2545     | 9.2545     | 9.2545     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041007   | 0.041007   | 0.041007   |   0.0 |  0.43
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.28297    | 0.28297    | 0.28297    |   0.0 |  2.95
Other   |            | 0.02976    |            |       |  0.31

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:      272508.0 ave      272508 max      272508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272508
Ave neighs/atom = 34.063500
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    -36440.55    -36440.55   -36731.539   -36731.539      281.434      281.434    160923.38    160923.38    31.640438    31.640438 
    3000   -36425.821   -36425.821   -36736.548   -36736.548    300.52367    300.52367    160894.74    160894.74    308.48894    308.48894 
Loop time of 9.41291 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.179 ns/day, 2.615 hours/ns, 106.237 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0652     | 9.0652     | 9.0652     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040155   | 0.040155   | 0.040155   |   0.0 |  0.43
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.27837    | 0.27837    | 0.27837    |   0.0 |  2.96
Other   |            | 0.02913    |            |       |  0.31

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:      272606.0 ave      272606 max      272606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272606
Ave neighs/atom = 34.075750
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   -36425.821   -36425.821   -36736.548   -36736.548    300.52367    300.52367    160894.74    160894.74    308.48894    308.48894 
    4000   -36431.372   -36431.372   -36723.939   -36723.939     282.9603     282.9603    161007.89    161007.89   -479.61729   -479.61729 
Loop time of 9.42752 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.165 ns/day, 2.619 hours/ns, 106.072 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.0669     | 9.0669     | 9.0669     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040379   | 0.040379   | 0.040379   |   0.0 |  0.43
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.29098    | 0.29098    | 0.29098    |   0.0 |  3.09
Other   |            | 0.02916    |            |       |  0.31

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:      272572.0 ave      272572 max      272572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272572
Ave neighs/atom = 34.071500
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   -36431.372   -36431.372   -36723.939   -36723.939     282.9603     282.9603    161007.89    161007.89   -479.61729   -479.61729 
    5000   -36433.549   -36433.549   -36741.514   -36741.514    297.85243    297.85243    160848.65    160848.65    531.73235    531.73235 
Loop time of 9.31931 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.271 ns/day, 2.589 hours/ns, 107.304 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    | 8.9757     | 8.9757     | 8.9757     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039101   | 0.039101   | 0.039101   |   0.0 |  0.42
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.27629    | 0.27629    | 0.27629    |   0.0 |  2.96
Other   |            | 0.02816    |            |       |  0.30

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:      272692.0 ave      272692 max      272692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272692
Ave neighs/atom = 34.086500
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 = 291.65156329524, Press = -273.375406530402
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   -36433.549   -36433.549   -36741.514   -36741.514    297.85243    297.85243    160848.65    160848.65    531.73235    531.73235 
    6000   -36425.795   -36425.795   -36730.924   -36730.924    295.10948    295.10948    160955.64    160955.64   -91.708991   -91.708991 
Loop time of 9.42406 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.168 ns/day, 2.618 hours/ns, 106.111 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    | 9.0711     | 9.0711     | 9.0711     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039623   | 0.039623   | 0.039623   |   0.0 |  0.42
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.28459    | 0.28459    | 0.28459    |   0.0 |  3.02
Other   |            | 0.02871    |            |       |  0.30

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:      272556.0 ave      272556 max      272556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272556
Ave neighs/atom = 34.069500
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 = 292.826521681543, Press = 14.7077111788474
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   -36425.795   -36425.795   -36730.924   -36730.924    295.10948    295.10948    160955.64    160955.64   -91.708991   -91.708991 
    7000   -36436.063   -36436.063   -36741.408   -36741.408    295.31827    295.31827    161020.01    161020.01     -606.365     -606.365 
Loop time of 9.10311 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.491 ns/day, 2.529 hours/ns, 109.853 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    | 8.7587     | 8.7587     | 8.7587     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038924   | 0.038924   | 0.038924   |   0.0 |  0.43
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27754    | 0.27754    | 0.27754    |   0.0 |  3.05
Other   |            | 0.02796    |            |       |  0.31

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:      272494.0 ave      272494 max      272494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272494
Ave neighs/atom = 34.061750
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 = 292.96261551515, Press = -15.9086802331872
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   -36436.063   -36436.063   -36741.408   -36741.408    295.31827    295.31827    161020.01    161020.01     -606.365     -606.365 
    8000   -36426.175   -36426.175    -36728.24    -36728.24    292.14578    292.14578    160880.69    160880.69    406.54457    406.54457 
Loop time of 9.32667 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.264 ns/day, 2.591 hours/ns, 107.219 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    | 8.9764     | 8.9764     | 8.9764     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039419   | 0.039419   | 0.039419   |   0.0 |  0.42
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.28236    | 0.28236    | 0.28236    |   0.0 |  3.03
Other   |            | 0.02841    |            |       |  0.30

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:      272458.0 ave      272458 max      272458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272458
Ave neighs/atom = 34.057250
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 = 293.105383172231, Press = -4.84166012872411
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   -36426.175   -36426.175    -36728.24    -36728.24    292.14578    292.14578    160880.69    160880.69    406.54457    406.54457 
    9000   -36433.071   -36433.071   -36735.528   -36735.528    292.52497    292.52497    160977.29    160977.29   -294.70745   -294.70745 
Loop time of 9.16069 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.432 ns/day, 2.545 hours/ns, 109.162 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    | 8.8153     | 8.8153     | 8.8153     |   0.0 | 96.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038746   | 0.038746   | 0.038746   |   0.0 |  0.42
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.2785     | 0.2785     | 0.2785     |   0.0 |  3.04
Other   |            | 0.02806    |            |       |  0.31

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:      272692.0 ave      272692 max      272692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272692
Ave neighs/atom = 34.086500
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 = 293.048622718698, Press = -2.4603982829763
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   -36433.071   -36433.071   -36735.528   -36735.528    292.52497    292.52497    160977.29    160977.29   -294.70745   -294.70745 
   10000   -36432.096   -36432.096   -36729.275   -36729.275    287.42099    287.42099    160936.56    160936.56    17.422238    17.422238 
Loop time of 9.49409 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.100 ns/day, 2.637 hours/ns, 105.329 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    | 9.1407     | 9.1407     | 9.1407     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039493   | 0.039493   | 0.039493   |   0.0 |  0.42
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.28506    | 0.28506    | 0.28506    |   0.0 |  3.00
Other   |            | 0.02879    |            |       |  0.30

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:      272554.0 ave      272554 max      272554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272554
Ave neighs/atom = 34.069250
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 = 293.133343260354, Press = -5.884999208306
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   -36432.096   -36432.096   -36729.275   -36729.275    287.42099    287.42099    160936.56    160936.56    17.422238    17.422238 
   11000   -36423.493   -36423.493   -36728.171   -36728.171     294.6729     294.6729    160846.17    160846.17    666.26146    666.26146 
Loop time of 9.22677 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.364 ns/day, 2.563 hours/ns, 108.380 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    | 8.8805     | 8.8805     | 8.8805     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038832   | 0.038832   | 0.038832   |   0.0 |  0.42
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.27915    | 0.27915    | 0.27915    |   0.0 |  3.03
Other   |            | 0.02823    |            |       |  0.31

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:      272660.0 ave      272660 max      272660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272660
Ave neighs/atom = 34.082500
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
160937.608727339

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0