# 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 5.386678099632264*${_u_distance}
variable latticeconst_converted equal 5.386678099632264*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.38667809963226
Lattice spacing in x,y,z = 5.3866781 5.3866781 5.3866781
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 (53.866781 53.866781 53.866781)
  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_LeeHwang_2012LDA_Si__MO_517338295712_001
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 156301.472854628    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.472854628/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.472854628/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.472854628/(1*1*${_u_distance})
variable      V0_metal equal 156301.472854628/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 156301.472854628*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 156301.472854628 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_517338295712_001#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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23601.459   -23601.459    -23945.92    -23945.92       333.15       333.15    156301.47    156301.47    2353.9504    2353.9504 
    1000   -23225.766   -23225.766   -23578.441   -23578.441    341.09374    341.09374    157311.68    157311.68    288.93016    288.93016 
Loop time of 11.6352 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.426 ns/day, 3.232 hours/ns, 85.946 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    | 11.279     | 11.279     | 11.279     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042147   | 0.042147   | 0.042147   |   0.0 |  0.36
Output  | 6.91e-05   | 6.91e-05   | 6.91e-05   |   0.0 |  0.00
Modify  | 0.28387    | 0.28387    | 0.28387    |   0.0 |  2.44
Other   |            | 0.02998    |            |       |  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:      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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23225.766   -23225.766   -23578.441   -23578.441    341.09374    341.09374    157311.68    157311.68    288.93016    288.93016 
    2000   -23265.295   -23265.295   -23579.372   -23579.372    303.76345    303.76345    157420.67    157420.67   -433.68409   -433.68409 
Loop time of 12.6313 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.840 ns/day, 3.509 hours/ns, 79.169 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.277     | 12.277     | 12.277     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041422   | 0.041422   | 0.041422   |   0.0 |  0.33
Output  | 6.2e-05    | 6.2e-05    | 6.2e-05    |   0.0 |  0.00
Modify  | 0.28281    | 0.28281    | 0.28281    |   0.0 |  2.24
Other   |            | 0.02987    |            |       |  0.24

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:      279018.0 ave      279018 max      279018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279018
Ave neighs/atom = 34.877250
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23265.295   -23265.295   -23579.372   -23579.372    303.76345    303.76345    157420.67    157420.67   -433.68409   -433.68409 
    3000   -23242.139   -23242.139   -23583.667   -23583.667    330.31363    330.31363    157479.68    157479.68   -575.83449   -575.83449 
Loop time of 12.537 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.892 ns/day, 3.482 hours/ns, 79.764 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.184     | 12.184     | 12.184     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041374   | 0.041374   | 0.041374   |   0.0 |  0.33
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.28235    | 0.28235    | 0.28235    |   0.0 |  2.25
Other   |            | 0.02969    |            |       |  0.24

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:      278492.0 ave      278492 max      278492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278492
Ave neighs/atom = 34.811500
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23242.139   -23242.139   -23583.667   -23583.667    330.31363    330.31363    157479.68    157479.68   -575.83449   -575.83449 
    4000   -23256.576   -23256.576   -23584.601   -23584.601    317.25374    317.25374    157376.17    157376.17   -313.40748   -313.40748 
Loop time of 12.5338 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.893 ns/day, 3.482 hours/ns, 79.785 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    | 12.184     | 12.184     | 12.184     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040582   | 0.040582   | 0.040582   |   0.0 |  0.32
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.27979    | 0.27979    | 0.27979    |   0.0 |  2.23
Other   |            | 0.02939    |            |       |  0.23

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:      278674.0 ave      278674 max      278674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278674
Ave neighs/atom = 34.834250
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23256.576   -23256.576   -23584.601   -23584.601    317.25374    317.25374    157376.17    157376.17   -313.40748   -313.40748 
    5000   -23251.721   -23251.721     -23597.2     -23597.2    334.13497    334.13497    157258.98    157258.98     375.5941     375.5941 
Loop time of 12.3474 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.997 ns/day, 3.430 hours/ns, 80.989 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    | 12.002     | 12.002     | 12.002     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04001    | 0.04001    | 0.04001    |   0.0 |  0.32
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27617    | 0.27617    | 0.27617    |   0.0 |  2.24
Other   |            | 0.02877    |            |       |  0.23

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:      278938.0 ave      278938 max      278938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278938
Ave neighs/atom = 34.867250
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 = 336.264708867229, Press = 184.97401873578
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23251.721   -23251.721     -23597.2     -23597.2    334.13497    334.13497    157258.98    157258.98     375.5941     375.5941 
    6000   -23246.704   -23246.704   -23591.874   -23591.874    333.83566    333.83566    157169.53    157169.53    891.76126    891.76126 
Loop time of 12.2527 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.052 ns/day, 3.404 hours/ns, 81.615 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    | 11.903     | 11.903     | 11.903     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039946   | 0.039946   | 0.039946   |   0.0 |  0.33
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.2807     | 0.2807     | 0.2807     |   0.0 |  2.29
Other   |            | 0.02862    |            |       |  0.23

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:      278546.0 ave      278546 max      278546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278546
Ave neighs/atom = 34.818250
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 = 332.682158145777, Press = -7.70199852922702
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23246.704   -23246.704   -23591.874   -23591.874    333.83566    333.83566    157169.53    157169.53    891.76126    891.76126 
    7000   -23257.428   -23257.428   -23601.189   -23601.189     332.4734     332.4734    157400.46    157400.46   -257.43323   -257.43323 
Loop time of 12.3988 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.968 ns/day, 3.444 hours/ns, 80.653 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    | 12.047     | 12.047     | 12.047     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040105   | 0.040105   | 0.040105   |   0.0 |  0.32
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.28254    | 0.28254    | 0.28254    |   0.0 |  2.28
Other   |            | 0.02915    |            |       |  0.24

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:      278642.0 ave      278642 max      278642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278642
Ave neighs/atom = 34.830250
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 = 333.128187684759, Press = -10.5239693010168
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23257.428   -23257.428   -23601.189   -23601.189     332.4734     332.4734    157400.46    157400.46   -257.43323   -257.43323 
    8000   -23244.961   -23244.961   -23592.038   -23592.038    335.67946    335.67946    157450.09    157450.09   -421.57404   -421.57404 
Loop time of 12.8052 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.747 ns/day, 3.557 hours/ns, 78.093 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    | 12.444     | 12.444     | 12.444     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041069   | 0.041069   | 0.041069   |   0.0 |  0.32
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.29076    | 0.29076    | 0.29076    |   0.0 |  2.27
Other   |            | 0.02984    |            |       |  0.23

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:      277932.0 ave      277932 max      277932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277932
Ave neighs/atom = 34.741500
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 = 333.129323862764, Press = 4.81212602229715
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23244.961   -23244.961   -23592.038   -23592.038    335.67946    335.67946    157450.09    157450.09   -421.57404   -421.57404 
    9000   -23254.353   -23254.353   -23599.513   -23599.513    333.82571    333.82571    157351.42    157351.42   -11.380303   -11.380303 
Loop time of 12.0045 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.197 ns/day, 3.335 hours/ns, 83.302 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    | 11.662     | 11.662     | 11.662     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039079   | 0.039079   | 0.039079   |   0.0 |  0.33
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27587    | 0.27587    | 0.27587    |   0.0 |  2.30
Other   |            | 0.02795    |            |       |  0.23

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:      278124.0 ave      278124 max      278124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278124
Ave neighs/atom = 34.765500
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 = 333.076340564131, Press = 6.11419833230514
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23254.353   -23254.353   -23599.513   -23599.513    333.82571    333.82571    157351.42    157351.42   -11.380303   -11.380303 
   10000   -23250.968   -23250.968   -23593.658   -23593.658     331.4366     331.4366    157303.17    157303.17    197.30216    197.30216 
Loop time of 12.0943 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.144 ns/day, 3.360 hours/ns, 82.683 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    | 11.75      | 11.75      | 11.75      |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038894   | 0.038894   | 0.038894   |   0.0 |  0.32
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27706    | 0.27706    | 0.27706    |   0.0 |  2.29
Other   |            | 0.02842    |            |       |  0.23

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:      278058.0 ave      278058 max      278058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278058
Ave neighs/atom = 34.757250
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 = 333.182301868116, Press = 4.10061680582449
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23250.968   -23250.968   -23593.658   -23593.658     331.4366     331.4366    157303.17    157303.17    197.30216    197.30216 
   11000   -23248.358   -23248.358   -23585.502   -23585.502    326.07343    326.07343    157243.94    157243.94    503.38029    503.38029 
Loop time of 11.7207 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.372 ns/day, 3.256 hours/ns, 85.319 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    | 11.384     | 11.384     | 11.384     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038282   | 0.038282   | 0.038282   |   0.0 |  0.33
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.27082    | 0.27082    | 0.27082    |   0.0 |  2.31
Other   |            | 0.02719    |            |       |  0.23

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:      278512.0 ave      278512 max      278512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278512
Ave neighs/atom = 34.814000
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 = 333.2159014062, Press = 2.14115059568169
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23248.358   -23248.358   -23585.502   -23585.502    326.07343    326.07343    157243.94    157243.94    503.38029    503.38029 
   12000   -23254.054   -23254.054   -23602.204   -23602.204    336.71805    336.71805    157292.02    157292.02    229.01433    229.01433 
Loop time of 11.5828 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.459 ns/day, 3.217 hours/ns, 86.335 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    | 11.249     | 11.249     | 11.249     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037923   | 0.037923   | 0.037923   |   0.0 |  0.33
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.26896    | 0.26896    | 0.26896    |   0.0 |  2.32
Other   |            | 0.027      |            |       |  0.23

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:      278858.0 ave      278858 max      278858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278858
Ave neighs/atom = 34.857250
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 = 333.240212739885, Press = -2.87803898270605
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23254.054   -23254.054   -23602.204   -23602.204    336.71805    336.71805    157292.02    157292.02    229.01433    229.01433 
   13000   -23252.502   -23252.502   -23599.727   -23599.727    335.82309    335.82309    157511.24    157511.24   -736.24776   -736.24776 
Loop time of 12.2435 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.057 ns/day, 3.401 hours/ns, 81.676 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    | 11.896     | 11.896     | 11.896     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039009   | 0.039009   | 0.039009   |   0.0 |  0.32
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27996    | 0.27996    | 0.27996    |   0.0 |  2.29
Other   |            | 0.02851    |            |       |  0.23

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:      278354.0 ave      278354 max      278354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278354
Ave neighs/atom = 34.794250
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 = 333.221585291125, Press = -0.738036307422901
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23252.502   -23252.502   -23599.727   -23599.727    335.82309    335.82309    157511.24    157511.24   -736.24776   -736.24776 
   14000   -23247.218   -23247.218   -23595.748   -23595.748    337.08525    337.08525    157467.68    157467.68   -507.81134   -507.81134 
Loop time of 11.7916 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.327 ns/day, 3.275 hours/ns, 84.806 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    | 11.455     | 11.455     | 11.455     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038193   | 0.038193   | 0.038193   |   0.0 |  0.32
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.27133    | 0.27133    | 0.27133    |   0.0 |  2.30
Other   |            | 0.02721    |            |       |  0.23

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:      277926.0 ave      277926 max      277926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277926
Ave neighs/atom = 34.740750
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 = 333.221978145086, Press = 2.6506602652301
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23247.218   -23247.218   -23595.748   -23595.748    337.08525    337.08525    157467.68    157467.68   -507.81134   -507.81134 
   15000   -23253.319   -23253.319   -23595.417   -23595.417    330.86457    330.86457    157318.58    157318.58    112.86372    112.86372 
Loop time of 11.5473 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.482 ns/day, 3.208 hours/ns, 86.600 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.217     | 11.217     | 11.217     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037449   | 0.037449   | 0.037449   |   0.0 |  0.32
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.26663    | 0.26663    | 0.26663    |   0.0 |  2.31
Other   |            | 0.02643    |            |       |  0.23

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:      278064.0 ave      278064 max      278064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278064
Ave neighs/atom = 34.758000
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 = 333.204906446381, Press = 2.90486589291389
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23253.319   -23253.319   -23595.417   -23595.417    330.86457    330.86457    157318.58    157318.58    112.86372    112.86372 
   16000   -23245.158   -23245.158   -23598.578   -23598.578    341.81461    341.81461    157233.37    157233.37    588.49679    588.49679 
Loop time of 11.3658 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.602 ns/day, 3.157 hours/ns, 87.983 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    | 11.039     | 11.039     | 11.039     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037113   | 0.037113   | 0.037113   |   0.0 |  0.33
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.26413    | 0.26413    | 0.26413    |   0.0 |  2.32
Other   |            | 0.02588    |            |       |  0.23

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:      278162.0 ave      278162 max      278162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278162
Ave neighs/atom = 34.770250
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 = 333.235931951679, Press = 1.57856727421757
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23245.158   -23245.158   -23598.578   -23598.578    341.81461    341.81461    157233.37    157233.37    588.49679    588.49679 
   17000    -23249.63    -23249.63   -23595.496   -23595.496    334.50879    334.50879    157270.55    157270.55     385.3003     385.3003 
Loop time of 11.431 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.558 ns/day, 3.175 hours/ns, 87.481 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    | 11.103     | 11.103     | 11.103     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037058   | 0.037058   | 0.037058   |   0.0 |  0.32
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26453    | 0.26453    | 0.26453    |   0.0 |  2.31
Other   |            | 0.02591    |            |       |  0.23

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:      278222.0 ave      278222 max      278222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278222
Ave neighs/atom = 34.777750
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 = 333.270799099098, Press = -0.709008419352106
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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    -23249.63    -23249.63   -23595.496   -23595.496    334.50879    334.50879    157270.55    157270.55     385.3003     385.3003 
   18000   -23250.012   -23250.012   -23589.016   -23589.016     327.8716     327.8716    157528.51    157528.51   -824.22006   -824.22006 
Loop time of 11.415 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.569 ns/day, 3.171 hours/ns, 87.604 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    | 11.087     | 11.087     | 11.087     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036976   | 0.036976   | 0.036976   |   0.0 |  0.32
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.26487    | 0.26487    | 0.26487    |   0.0 |  2.32
Other   |            | 0.02604    |            |       |  0.23

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:      278584.0 ave      278584 max      278584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278584
Ave neighs/atom = 34.823000
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 = 333.294358327963, Press = -1.51662022996099
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23250.012   -23250.012   -23589.016   -23589.016     327.8716     327.8716    157528.51    157528.51   -824.22006   -824.22006 
   19000   -23249.217   -23249.217   -23594.069   -23594.069    333.52797    333.52797    157507.21    157507.21   -708.36898   -708.36898 
Loop time of 11.4885 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.521 ns/day, 3.191 hours/ns, 87.043 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    | 11.16      | 11.16      | 11.16      |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037258   | 0.037258   | 0.037258   |   0.0 |  0.32
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.26563    | 0.26563    | 0.26563    |   0.0 |  2.31
Other   |            | 0.02607    |            |       |  0.23

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:      278416.0 ave      278416 max      278416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278416
Ave neighs/atom = 34.802000
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 = 333.41097619828, Press = 1.24518185528409
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23249.217   -23249.217   -23594.069   -23594.069    333.52797    333.52797    157507.21    157507.21   -708.36898   -708.36898 
   20000   -23252.437   -23252.437   -23602.712   -23602.712    338.77221    338.77221    157372.73    157372.73   -90.728436   -90.728436 
Loop time of 11.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.559 ns/day, 3.175 hours/ns, 87.489 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    | 11.102     | 11.102     | 11.102     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037386   | 0.037386   | 0.037386   |   0.0 |  0.33
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.26493    | 0.26493    | 0.26493    |   0.0 |  2.32
Other   |            | 0.0261     |            |       |  0.23

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:      278092.0 ave      278092 max      278092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278092
Ave neighs/atom = 34.761500
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 = 333.379151865538, Press = 1.60354457244995
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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   -23252.437   -23252.437   -23602.712   -23602.712    338.77221    338.77221    157372.73    157372.73   -90.728436   -90.728436 
   21000   -23254.805   -23254.805   -23600.015   -23600.015     333.8744     333.8744    157286.99    157286.99    278.40291    278.40291 
Loop time of 10.895 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.930 ns/day, 3.026 hours/ns, 91.785 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    | 10.578     | 10.578     | 10.578     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036113   | 0.036113   | 0.036113   |   0.0 |  0.33
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.25587    | 0.25587    | 0.25587    |   0.0 |  2.35
Other   |            | 0.02498    |            |       |  0.23

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:      277936.0 ave      277936 max      277936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277936
Ave neighs/atom = 34.742000
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 = 333.358195978044, Press = 1.55474559555223
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   21000   -23254.805   -23254.805   -23600.015   -23600.015     333.8744     333.8744    157286.99    157286.99    278.40291    278.40291 
   22000   -23254.992   -23254.992   -23598.157   -23598.157    331.89605    331.89605    157219.59    157219.59    558.33123    558.33123 
Loop time of 11.3266 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.628 ns/day, 3.146 hours/ns, 88.288 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    | 11         | 11         | 11         |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036806   | 0.036806   | 0.036806   |   0.0 |  0.32
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26366    | 0.26366    | 0.26366    |   0.0 |  2.33
Other   |            | 0.02561    |            |       |  0.23

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:      278128.0 ave      278128 max      278128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278128
Ave neighs/atom = 34.766000
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 = 333.211746031791, Press = 0.730237984378887
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   22000   -23254.992   -23254.992   -23598.157   -23598.157    331.89605    331.89605    157219.59    157219.59    558.33123    558.33123 
   23000   -23253.749   -23253.749   -23607.514   -23607.514    342.14824    342.14824     157301.1     157301.1    214.83329    214.83329 
Loop time of 10.7244 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.056 ns/day, 2.979 hours/ns, 93.245 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    | 10.411     | 10.411     | 10.411     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035567   | 0.035567   | 0.035567   |   0.0 |  0.33
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.25375    | 0.25375    | 0.25375    |   0.0 |  2.37
Other   |            | 0.02371    |            |       |  0.22

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:      278418.0 ave      278418 max      278418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278418
Ave neighs/atom = 34.802250
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 = 333.196207012372, Press = -0.847585763892388
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   23000   -23253.749   -23253.749   -23607.514   -23607.514    342.14824    342.14824     157301.1     157301.1    214.83329    214.83329 
   24000    -23245.13    -23245.13   -23594.416   -23594.416    337.81658    337.81658    157627.82    157627.82   -1232.6253   -1232.6253 
Loop time of 10.7177 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.061 ns/day, 2.977 hours/ns, 93.303 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    | 10.405     | 10.405     | 10.405     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035479   | 0.035479   | 0.035479   |   0.0 |  0.33
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2532     | 0.2532     | 0.2532     |   0.0 |  2.36
Other   |            | 0.02363    |            |       |  0.22

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:      277942.0 ave      277942 max      277942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277942
Ave neighs/atom = 34.742750
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 = 333.212299381992, Press = -0.856801757458702
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   24000    -23245.13    -23245.13   -23594.416   -23594.416    337.81658    337.81658    157627.82    157627.82   -1232.6253   -1232.6253 
   25000   -23254.339   -23254.339   -23599.215   -23599.215    333.55132    333.55132    157458.19    157458.19   -504.66995   -504.66995 
Loop time of 10.7502 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.037 ns/day, 2.986 hours/ns, 93.021 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    | 10.438     | 10.438     | 10.438     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035413   | 0.035413   | 0.035413   |   0.0 |  0.33
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.25331    | 0.25331    | 0.25331    |   0.0 |  2.36
Other   |            | 0.02353    |            |       |  0.22

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:      277910.0 ave      277910 max      277910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277910
Ave neighs/atom = 34.738750
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 = 333.259532132829, Press = 1.37040906144083
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   25000   -23254.339   -23254.339   -23599.215   -23599.215    333.55132    333.55132    157458.19    157458.19   -504.66995   -504.66995 
   26000   -23256.412   -23256.412   -23592.796   -23592.796    325.33775    325.33775    157320.96    157320.96    43.391292    43.391292 
Loop time of 10.686 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.085 ns/day, 2.968 hours/ns, 93.580 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    | 10.375     | 10.375     | 10.375     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035357   | 0.035357   | 0.035357   |   0.0 |  0.33
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.25212    | 0.25212    | 0.25212    |   0.0 |  2.36
Other   |            | 0.02345    |            |       |  0.22

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:      278086.0 ave      278086 max      278086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278086
Ave neighs/atom = 34.760750
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 = 333.253536567367, Press = 1.11259038173336
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   26000   -23256.412   -23256.412   -23592.796   -23592.796    325.33775    325.33775    157320.96    157320.96    43.391292    43.391292 
   27000   -23248.197   -23248.197   -23591.388   -23591.388    331.92096    331.92096    157298.45    157298.45    243.90154    243.90154 
Loop time of 10.8016 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.999 ns/day, 3.000 hours/ns, 92.579 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    | 10.488     | 10.488     | 10.488     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035735   | 0.035735   | 0.035735   |   0.0 |  0.33
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.25404    | 0.25404    | 0.25404    |   0.0 |  2.35
Other   |            | 0.02377    |            |       |  0.22

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:      278770.0 ave      278770 max      278770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278770
Ave neighs/atom = 34.846250
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 = 333.247995903644, Press = 0.567756195750777
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 = 5.7404383
  ghost atom cutoff = 5.7404383
  binsize = 2.8702192, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74043834
      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 
   27000   -23248.197   -23248.197   -23591.388   -23591.388    331.92096    331.92096    157298.45    157298.45    243.90154    243.90154 
   28000   -23256.182   -23256.182   -23596.083   -23596.083       328.74       328.74    157372.33    157372.33   -132.79181   -132.79181 
Loop time of 10.8567 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.958 ns/day, 3.016 hours/ns, 92.109 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    | 10.542     | 10.542     | 10.542     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035801   | 0.035801   | 0.035801   |   0.0 |  0.33
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.25475    | 0.25475    | 0.25475    |   0.0 |  2.35
Other   |            | 0.02392    |            |       |  0.22

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:      278434.0 ave      278434 max      278434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278434
Ave neighs/atom = 34.804250
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
157347.897655352

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0