# 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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005
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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_119167353542_005#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   -34367.418   -34367.418     -34691.2     -34691.2       313.15       313.15    160187.03    160187.03    2158.9559    2158.9559 
    1000   -34017.263   -34017.263   -34360.285   -34360.285    331.75865    331.75865    160928.87    160928.87    818.72058    818.72058 
Loop time of 9.02077 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.578 ns/day, 2.506 hours/ns, 110.855 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    | 8.6428     | 8.6428     | 8.6428     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041679   | 0.041679   | 0.041679   |   0.0 |  0.46
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.30591    | 0.30591    | 0.30591    |   0.0 |  3.39
Other   |            | 0.03035    |            |       |  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   -34017.263   -34017.263   -34360.285   -34360.285    331.75865    331.75865    160928.87    160928.87    818.72058    818.72058 
    2000   -34051.301   -34051.301   -34354.517   -34354.517    293.25966    293.25966    160935.91    160935.91    609.88947    609.88947 
Loop time of 9.69967 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.908 ns/day, 2.694 hours/ns, 103.096 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3494     | 9.3494     | 9.3494     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04042    | 0.04042    | 0.04042    |   0.0 |  0.42
Output  | 7.82e-05   | 7.82e-05   | 7.82e-05   |   0.0 |  0.00
Modify  | 0.27998    | 0.27998    | 0.27998    |   0.0 |  2.89
Other   |            | 0.02981    |            |       |  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:      273184.0 ave      273184 max      273184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273184
Ave neighs/atom = 34.148000
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   -34051.301   -34051.301   -34354.517   -34354.517    293.25966    293.25966    160935.91    160935.91    609.88947    609.88947 
    3000   -34034.492   -34034.492   -34376.136   -34376.136    330.42574    330.42574    160990.71    160990.71    314.31847    314.31847 
Loop time of 9.81732 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.801 ns/day, 2.727 hours/ns, 101.861 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    | 9.4665     | 9.4665     | 9.4665     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040304   | 0.040304   | 0.040304   |   0.0 |  0.41
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.28076    | 0.28076    | 0.28076    |   0.0 |  2.86
Other   |            | 0.02974    |            |       |  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:      272994.0 ave      272994 max      272994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272994
Ave neighs/atom = 34.124250
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   -34034.492   -34034.492   -34376.136   -34376.136    330.42574    330.42574    160990.71    160990.71    314.31847    314.31847 
    4000   -34040.487   -34040.487   -34359.992   -34359.992    309.01402    309.01402    160992.04    160992.04    306.32652    306.32652 
Loop time of 9.67376 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.931 ns/day, 2.687 hours/ns, 103.372 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    | 9.3245     | 9.3245     | 9.3245     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040409   | 0.040409   | 0.040409   |   0.0 |  0.42
Output  | 5.49e-05   | 5.49e-05   | 5.49e-05   |   0.0 |  0.00
Modify  | 0.27904    | 0.27904    | 0.27904    |   0.0 |  2.88
Other   |            | 0.02975    |            |       |  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:      272738.0 ave      272738 max      272738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272738
Ave neighs/atom = 34.092250
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   -34040.487   -34040.487   -34359.992   -34359.992    309.01402    309.01402    160992.04    160992.04    306.32652    306.32652 
    5000   -34042.942   -34042.942   -34372.469   -34372.469    318.70604    318.70604    160976.69    160976.69    343.67047    343.67047 
Loop time of 9.84666 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.775 ns/day, 2.735 hours/ns, 101.557 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    | 9.4928     | 9.4928     | 9.4928     |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040834   | 0.040834   | 0.040834   |   0.0 |  0.41
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.28282    | 0.28282    | 0.28282    |   0.0 |  2.87
Other   |            | 0.03016    |            |       |  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:      272974.0 ave      272974 max      272974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272974
Ave neighs/atom = 34.121750
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 = 313.867722523578, Press = -296.331553945419
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   -34042.942   -34042.942   -34372.469   -34372.469    318.70604    318.70604    160976.69    160976.69    343.67047    343.67047 
    6000    -34035.61    -34035.61    -34356.26    -34356.26    310.12039    310.12039    160969.89    160969.89    502.47998    502.47998 
Loop time of 9.62781 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.974 ns/day, 2.674 hours/ns, 103.866 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    | 9.2739     | 9.2739     | 9.2739     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039814   | 0.039814   | 0.039814   |   0.0 |  0.41
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.28351    | 0.28351    | 0.28351    |   0.0 |  2.94
Other   |            | 0.03055    |            |       |  0.32

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:      272816.0 ave      272816 max      272816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272816
Ave neighs/atom = 34.102000
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 = 312.616350566588, Press = -40.7155178602306
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    -34035.61    -34035.61    -34356.26    -34356.26    310.12039    310.12039    160969.89    160969.89    502.47998    502.47998 
    7000    -34044.92    -34044.92   -34369.102   -34369.102    313.53648    313.53648    161002.15    161002.15    224.46035    224.46035 
Loop time of 9.83072 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.789 ns/day, 2.731 hours/ns, 101.722 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    | 9.4735     | 9.4735     | 9.4735     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040435   | 0.040435   | 0.040435   |   0.0 |  0.41
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.28684    | 0.28684    | 0.28684    |   0.0 |  2.92
Other   |            | 0.02992    |            |       |  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:      273014.0 ave      273014 max      273014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273014
Ave neighs/atom = 34.126750
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 = 312.979027156928, Press = -19.7112023722367
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    -34044.92    -34044.92   -34369.102   -34369.102    313.53648    313.53648    161002.15    161002.15    224.46035    224.46035 
    8000    -34035.03    -34035.03   -34361.306   -34361.306     315.5613     315.5613    161049.26    161049.26    7.5965711    7.5965711 
Loop time of 9.5106 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.085 ns/day, 2.642 hours/ns, 105.146 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    | 9.16       | 9.16       | 9.16       |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039466   | 0.039466   | 0.039466   |   0.0 |  0.41
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.28184    | 0.28184    | 0.28184    |   0.0 |  2.96
Other   |            | 0.02921    |            |       |  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:      272742.0 ave      272742 max      272742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272742
Ave neighs/atom = 34.092750
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 = 313.087123780568, Press = -8.78292253138407
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    -34035.03    -34035.03   -34361.306   -34361.306     315.5613     315.5613    161049.26    161049.26    7.5965711    7.5965711 
    9000   -34043.545   -34043.545   -34362.647   -34362.647    308.62373    308.62373    161045.81    161045.81   -30.945264   -30.945264 
Loop time of 9.639 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.964 ns/day, 2.677 hours/ns, 103.745 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    | 9.2857     | 9.2857     | 9.2857     |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040264   | 0.040264   | 0.040264   |   0.0 |  0.42
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.28348    | 0.28348    | 0.28348    |   0.0 |  2.94
Other   |            | 0.02955    |            |       |  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:      272840.0 ave      272840 max      272840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272840
Ave neighs/atom = 34.105000
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 = 313.031506385051, Press = -6.45031807949137
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   -34043.545   -34043.545   -34362.647   -34362.647    308.62373    308.62373    161045.81    161045.81   -30.945264   -30.945264 
   10000    -34039.51    -34039.51   -34359.786   -34359.786    309.75946    309.75946    161064.32    161064.32   -100.39848   -100.39848 
Loop time of 9.82536 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.794 ns/day, 2.729 hours/ns, 101.777 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    | 9.468      | 9.468      | 9.468      |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040416   | 0.040416   | 0.040416   |   0.0 |  0.41
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.28722    | 0.28722    | 0.28722    |   0.0 |  2.92
Other   |            | 0.02971    |            |       |  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:      272868.0 ave      272868 max      272868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272868
Ave neighs/atom = 34.108500
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 = 313.129521956756, Press = -5.84867831767253
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    -34039.51    -34039.51   -34359.786   -34359.786    309.75946    309.75946    161064.32    161064.32   -100.39848   -100.39848 
   11000   -34039.154   -34039.154   -34360.328   -34360.328    310.62718    310.62718    161110.25    161110.25    -402.5972    -402.5972 
Loop time of 9.64094 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.962 ns/day, 2.678 hours/ns, 103.724 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    | 9.2888     | 9.2888     | 9.2888     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039747   | 0.039747   | 0.039747   |   0.0 |  0.41
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.28312    | 0.28312    | 0.28312    |   0.0 |  2.94
Other   |            | 0.02924    |            |       |  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:      272880.0 ave      272880 max      272880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272880
Ave neighs/atom = 34.110000
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 = 313.07233016301, Press = -5.96633998268422
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   -34039.154   -34039.154   -34360.328   -34360.328    310.62718    310.62718    161110.25    161110.25    -402.5972    -402.5972 
   12000    -34044.28    -34044.28   -34360.282   -34360.282    305.62532    305.62532    161173.29    161173.29   -820.46011   -820.46011 
Loop time of 9.62505 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.977 ns/day, 2.674 hours/ns, 103.896 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    | 9.2726     | 9.2726     | 9.2726     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040001   | 0.040001   | 0.040001   |   0.0 |  0.42
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.28309    | 0.28309    | 0.28309    |   0.0 |  2.94
Other   |            | 0.0293     |            |       |  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:      272816.0 ave      272816 max      272816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272816
Ave neighs/atom = 34.102000
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 = 313.081062003132, Press = -5.92706224144044
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    -34044.28    -34044.28   -34360.282   -34360.282    305.62532    305.62532    161173.29    161173.29   -820.46011   -820.46011 
   13000   -34034.308   -34034.308   -34355.163   -34355.163    310.31906    310.31906    161132.82    161132.82   -485.48441   -485.48441 
Loop time of 9.56681 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.031 ns/day, 2.657 hours/ns, 104.528 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    | 9.2184     | 9.2184     | 9.2184     |   0.0 | 96.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0391     | 0.0391     | 0.0391     |   0.0 |  0.41
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.28041    | 0.28041    | 0.28041    |   0.0 |  2.93
Other   |            | 0.02882    |            |       |  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:      272814.0 ave      272814 max      272814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272814
Ave neighs/atom = 34.101750
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 = 313.152315594384, Press = -3.22855676942634
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   -34034.308   -34034.308   -34355.163   -34355.163    310.31906    310.31906    161132.82    161132.82   -485.48441   -485.48441 
   14000   -34042.319   -34042.319   -34362.594   -34362.594     309.7579     309.7579    161083.59    161083.59   -260.28466   -260.28466 
Loop time of 8.95819 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.645 ns/day, 2.488 hours/ns, 111.630 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    | 8.6243     | 8.6243     | 8.6243     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037731   | 0.037731   | 0.037731   |   0.0 |  0.42
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.26878    | 0.26878    | 0.26878    |   0.0 |  3.00
Other   |            | 0.0273     |            |       |  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:      272826.0 ave      272826 max      272826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272826
Ave neighs/atom = 34.103250
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 = 313.141880500616, Press = -2.1442107412385
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   -34042.319   -34042.319   -34362.594   -34362.594     309.7579     309.7579    161083.59    161083.59   -260.28466   -260.28466 
   15000    -34039.16    -34039.16   -34369.422   -34369.422    319.41768    319.41768    161099.44    161099.44   -350.86069   -350.86069 
Loop time of 8.66932 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.966 ns/day, 2.408 hours/ns, 115.349 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    | 8.3469     | 8.3469     | 8.3469     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036101   | 0.036101   | 0.036101   |   0.0 |  0.42
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26071    | 0.26071    | 0.26071    |   0.0 |  3.01
Other   |            | 0.02555    |            |       |  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:      272812.0 ave      272812 max      272812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272812
Ave neighs/atom = 34.101500
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 = 313.143593102807, Press = -1.87895488690284
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    -34039.16    -34039.16   -34369.422   -34369.422    319.41768    319.41768    161099.44    161099.44   -350.86069   -350.86069 
   16000   -34047.443   -34047.443   -34370.821   -34370.821    312.75956    312.75956    161122.98    161122.98   -563.96458   -563.96458 
Loop time of 9.01456 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.584 ns/day, 2.504 hours/ns, 110.932 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    | 8.6822     | 8.6822     | 8.6822     |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037315   | 0.037315   | 0.037315   |   0.0 |  0.41
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26821    | 0.26821    | 0.26821    |   0.0 |  2.98
Other   |            | 0.02676    |            |       |  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:      272806.0 ave      272806 max      272806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272806
Ave neighs/atom = 34.100750
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 = 313.003646023982, Press = -1.53535918305783
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   -34047.443   -34047.443   -34370.821   -34370.821    312.75956    312.75956    161122.98    161122.98   -563.96458   -563.96458 
   17000   -34042.346   -34042.346   -34356.463   -34356.463    303.80211    303.80211    161206.51    161206.51   -1020.8461   -1020.8461 
Loop time of 8.87492 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.735 ns/day, 2.465 hours/ns, 112.677 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    | 8.5459     | 8.5459     | 8.5459     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037245   | 0.037245   | 0.037245   |   0.0 |  0.42
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.26542    | 0.26542    | 0.26542    |   0.0 |  2.99
Other   |            | 0.02629    |            |       |  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:      272688.0 ave      272688 max      272688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272688
Ave neighs/atom = 34.086000
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 = 312.981347006491, Press = -1.1603324222367
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   -34042.346   -34042.346   -34356.463   -34356.463    303.80211    303.80211    161206.51    161206.51   -1020.8461   -1020.8461 
   18000   -34037.261   -34037.261   -34360.404   -34360.404    312.53208    312.53208    161203.32    161203.32   -953.64581   -953.64581 
Loop time of 8.9018 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.706 ns/day, 2.473 hours/ns, 112.337 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    | 8.5724     | 8.5724     | 8.5724     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03705    | 0.03705    | 0.03705    |   0.0 |  0.42
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26604    | 0.26604    | 0.26604    |   0.0 |  2.99
Other   |            | 0.02625    |            |       |  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:      272942.0 ave      272942 max      272942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272942
Ave neighs/atom = 34.117750
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 = 312.95194116776, Press = -0.632342967214916
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   -34037.261   -34037.261   -34360.404   -34360.404    312.53208    312.53208    161203.32    161203.32   -953.64581   -953.64581 
   19000   -34039.777   -34039.777   -34365.998   -34365.998     315.5086     315.5086    161153.57    161153.57   -691.30076   -691.30076 
Loop time of 8.93176 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.673 ns/day, 2.481 hours/ns, 111.960 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    | 8.6009     | 8.6009     | 8.6009     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037112   | 0.037112   | 0.037112   |   0.0 |  0.42
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.2673     | 0.2673     | 0.2673     |   0.0 |  2.99
Other   |            | 0.02646    |            |       |  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:      272748.0 ave      272748 max      272748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272748
Ave neighs/atom = 34.093500
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 = 312.986156860239, Press = -0.448214769659841
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   -34039.777   -34039.777   -34365.998   -34365.998     315.5086     315.5086    161153.57    161153.57   -691.30076   -691.30076 
   20000   -34034.911   -34034.911   -34363.504   -34363.504    317.80258    317.80258    161129.03    161129.03   -495.32215   -495.32215 
Loop time of 8.80408 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.814 ns/day, 2.446 hours/ns, 113.584 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    | 8.477      | 8.477      | 8.477      |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036856   | 0.036856   | 0.036856   |   0.0 |  0.42
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.26419    | 0.26419    | 0.26419    |   0.0 |  3.00
Other   |            | 0.02604    |            |       |  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 = 313.002471058789, Press = -0.259456695224899
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 
   20000   -34034.911   -34034.911   -34363.504   -34363.504    317.80258    317.80258    161129.03    161129.03   -495.32215   -495.32215 
   21000   -34046.193   -34046.193   -34364.146   -34364.146    307.51318    307.51318    161094.81    161094.81   -346.63036   -346.63036 
Loop time of 8.7127 on 1 procs for 1000 steps with 8000 atoms

Performance: 9.917 ns/day, 2.420 hours/ns, 114.775 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    | 8.3887     | 8.3887     | 8.3887     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036402   | 0.036402   | 0.036402   |   0.0 |  0.42
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26168    | 0.26168    | 0.26168    |   0.0 |  3.00
Other   |            | 0.02585    |            |       |  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:      272780.0 ave      272780 max      272780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272780
Ave neighs/atom = 34.097500
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
161043.963774149

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0