# 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 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_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 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_113686039439_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   -36736.897   -36736.897       -37040       -37040       293.15       293.15    160187.03    160187.03    2021.0735    2021.0735 
    1000   -36408.849   -36408.849   -36722.751   -36722.751    303.59391    303.59391    160810.56    160810.56   -677.80017   -677.80017 
Loop time of 12.1228 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.127 ns/day, 3.367 hours/ns, 82.489 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.71      | 11.71      | 11.71      |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054955   | 0.054955   | 0.054955   |   0.0 |  0.45
Output  | 5.64e-05   | 5.64e-05   | 5.64e-05   |   0.0 |  0.00
Modify  | 0.32229    | 0.32229    | 0.32229    |   0.0 |  2.66
Other   |            | 0.03547    |            |       |  0.29

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36408.849   -36408.849   -36722.751   -36722.751    303.59391    303.59391    160810.56    160810.56   -677.80017   -677.80017 
    2000   -36440.496   -36440.496   -36729.013   -36729.013    279.04298    279.04298    160694.96    160694.96   -95.943352   -95.943352 
Loop time of 12.7492 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.777 ns/day, 3.541 hours/ns, 78.436 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    | 12.352     | 12.352     | 12.352     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048473   | 0.048473   | 0.048473   |   0.0 |  0.38
Output  | 9.31e-05   | 9.31e-05   | 9.31e-05   |   0.0 |  0.00
Modify  | 0.31442    | 0.31442    | 0.31442    |   0.0 |  2.47
Other   |            | 0.03419    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      274410.0 ave      274410 max      274410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274410
Ave neighs/atom = 34.301250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36440.496   -36440.496   -36729.013   -36729.013    279.04298    279.04298    160694.96    160694.96   -95.943352   -95.943352 
    3000   -36427.639   -36427.639   -36740.727   -36740.727    302.80717    302.80717    160639.12    160639.12    465.88668    465.88668 
Loop time of 12.3617 on 1 procs for 1000 steps with 8000 atoms

Performance: 6.989 ns/day, 3.434 hours/ns, 80.895 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    | 11.977     | 11.977     | 11.977     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046656   | 0.046656   | 0.046656   |   0.0 |  0.38
Output  | 5.3e-05    | 5.3e-05    | 5.3e-05    |   0.0 |  0.00
Modify  | 0.30427    | 0.30427    | 0.30427    |   0.0 |  2.46
Other   |            | 0.03329    |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      274636.0 ave      274636 max      274636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274636
Ave neighs/atom = 34.329500
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   -36427.639   -36427.639   -36740.727   -36740.727    302.80717    302.80717    160639.12    160639.12    465.88668    465.88668 
    4000    -36432.41    -36432.41   -36728.215   -36728.215    286.09183    286.09183    160844.43    160844.43    -945.9371    -945.9371 
Loop time of 11.6296 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.429 ns/day, 3.230 hours/ns, 85.987 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    | 11.264     | 11.264     | 11.264     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044232   | 0.044232   | 0.044232   |   0.0 |  0.38
Output  | 5.45e-05   | 5.45e-05   | 5.45e-05   |   0.0 |  0.00
Modify  | 0.28988    | 0.28988    | 0.28988    |   0.0 |  2.49
Other   |            | 0.0311     |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      274320.0 ave      274320 max      274320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274320
Ave neighs/atom = 34.290000
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    -36432.41    -36432.41   -36728.215   -36728.215    286.09183    286.09183    160844.43    160844.43    -945.9371    -945.9371 
    5000   -36432.727   -36432.727   -36727.031   -36727.031    284.64006    284.64006    160597.64    160597.64    784.56922    784.56922 
Loop time of 11.2803 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.659 ns/day, 3.133 hours/ns, 88.650 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    | 10.925     | 10.925     | 10.925     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042364   | 0.042364   | 0.042364   |   0.0 |  0.38
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.28239    | 0.28239    | 0.28239    |   0.0 |  2.50
Other   |            | 0.03       |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      274404.0 ave      274404 max      274404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274404
Ave neighs/atom = 34.300500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.768359222227, Press = -191.59693450712
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   -36432.727   -36432.727   -36727.031   -36727.031    284.64006    284.64006    160597.64    160597.64    784.56922    784.56922 
    6000    -36425.78    -36425.78   -36739.334   -36739.334    303.25741    303.25741    160732.77    160732.77   -110.06847   -110.06847 
Loop time of 11.0635 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.809 ns/day, 3.073 hours/ns, 90.387 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    | 10.709     | 10.709     | 10.709     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041082   | 0.041082   | 0.041082   |   0.0 |  0.37
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.28374    | 0.28374    | 0.28374    |   0.0 |  2.56
Other   |            | 0.02918    |            |       |  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:      274296.0 ave      274296 max      274296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274296
Ave neighs/atom = 34.287000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.874595991287, Press = -6.86380253503671
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -36425.78    -36425.78   -36739.334   -36739.334    303.25741    303.25741    160732.77    160732.77   -110.06847   -110.06847 
    7000   -36434.557   -36434.557   -36731.997   -36731.997    287.67286    287.67286    160726.39    160726.39   -200.19952   -200.19952 
Loop time of 10.9011 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.926 ns/day, 3.028 hours/ns, 91.734 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    | 10.552     | 10.552     | 10.552     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040639   | 0.040639   | 0.040639   |   0.0 |  0.37
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.27942    | 0.27942    | 0.27942    |   0.0 |  2.56
Other   |            | 0.02858    |            |       |  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:      274016.0 ave      274016 max      274016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274016
Ave neighs/atom = 34.252000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.955751384638, Press = -16.0498770458676
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   -36434.557   -36434.557   -36731.997   -36731.997    287.67286    287.67286    160726.39    160726.39   -200.19952   -200.19952 
    8000    -36425.71    -36425.71   -36727.264   -36727.264    291.65177    291.65177    160654.27    160654.27    410.41572    410.41572 
Loop time of 11.3456 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.615 ns/day, 3.152 hours/ns, 88.140 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    | 10.987     | 10.987     | 10.987     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041637   | 0.041637   | 0.041637   |   0.0 |  0.37
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.28755    | 0.28755    | 0.28755    |   0.0 |  2.53
Other   |            | 0.02972    |            |       |  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:      274518.0 ave      274518 max      274518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274518
Ave neighs/atom = 34.314750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.982535329023, Press = -4.00759524736908
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    -36425.71    -36425.71   -36727.264   -36727.264    291.65177    291.65177    160654.27    160654.27    410.41572    410.41572 
    9000   -36433.616   -36433.616   -36728.048   -36728.048    284.76313    284.76313    160800.49    160800.49   -653.33874   -653.33874 
Loop time of 11.3331 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.624 ns/day, 3.148 hours/ns, 88.237 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    | 10.975     | 10.975     | 10.975     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041489   | 0.041489   | 0.041489   |   0.0 |  0.37
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.28732    | 0.28732    | 0.28732    |   0.0 |  2.54
Other   |            | 0.02967    |            |       |  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:      274394.0 ave      274394 max      274394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274394
Ave neighs/atom = 34.299250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.017164554125, Press = -1.34445157182782
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36433.616   -36433.616   -36728.048   -36728.048    284.76313    284.76313    160800.49    160800.49   -653.33874   -653.33874 
   10000   -36431.737   -36431.737   -36736.067   -36736.067    294.33681    294.33681    160696.92    160696.92    48.163712    48.163712 
Loop time of 11.0336 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.831 ns/day, 3.065 hours/ns, 90.632 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    | 10.682     | 10.682     | 10.682     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040649   | 0.040649   | 0.040649   |   0.0 |  0.37
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.28232    | 0.28232    | 0.28232    |   0.0 |  2.56
Other   |            | 0.02884    |            |       |  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:      274330.0 ave      274330 max      274330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274330
Ave neighs/atom = 34.291250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.115700248708, Press = -11.6092680136731
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   -36431.737   -36431.737   -36736.067   -36736.067    294.33681    294.33681    160696.92    160696.92    48.163712    48.163712 
   11000   -36433.144   -36433.144   -36739.385   -36739.385    296.18541    296.18541     160627.9     160627.9    531.37646    531.37646 
Loop time of 10.6511 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.112 ns/day, 2.959 hours/ns, 93.887 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    | 10.31      | 10.31      | 10.31      |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038987   | 0.038987   | 0.038987   |   0.0 |  0.37
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.27433    | 0.27433    | 0.27433    |   0.0 |  2.58
Other   |            | 0.02754    |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      274360.0 ave      274360 max      274360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274360
Ave neighs/atom = 34.295000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.957990916267, Press = 0.312262233998341
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   -36433.144   -36433.144   -36739.385   -36739.385    296.18541    296.18541     160627.9     160627.9    531.37646    531.37646 
   12000   -36438.263   -36438.263   -36729.458   -36729.458    281.63282    281.63282    160771.91    160771.91   -491.91286   -491.91286 
Loop time of 10.5199 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.213 ns/day, 2.922 hours/ns, 95.058 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    | 10.181     | 10.181     | 10.181     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038786   | 0.038786   | 0.038786   |   0.0 |  0.37
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.2728     | 0.2728     | 0.2728     |   0.0 |  2.59
Other   |            | 0.02728    |            |       |  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:      274084.0 ave      274084 max      274084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274084
Ave neighs/atom = 34.260500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.983683788187, Press = -3.1020345060438
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   -36438.263   -36438.263   -36729.458   -36729.458    281.63282    281.63282    160771.91    160771.91   -491.91286   -491.91286 
   13000   -36430.598   -36430.598   -36732.024   -36732.024    291.52827    291.52827    160662.56    160662.56    303.69143    303.69143 
Loop time of 10.8469 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.965 ns/day, 3.013 hours/ns, 92.192 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    | 10.501     | 10.501     | 10.501     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039518   | 0.039518   | 0.039518   |   0.0 |  0.36
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.27851    | 0.27851    | 0.27851    |   0.0 |  2.57
Other   |            | 0.02795    |            |       |  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:      274384.0 ave      274384 max      274384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274384
Ave neighs/atom = 34.298000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.902863036784, Press = -4.0399893149753
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   -36430.598   -36430.598   -36732.024   -36732.024    291.52827    291.52827    160662.56    160662.56    303.69143    303.69143 
   14000   -36430.723   -36430.723   -36742.086   -36742.086    301.13885    301.13885    160634.48    160634.48    493.54951    493.54951 
Loop time of 10.9024 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.925 ns/day, 3.028 hours/ns, 91.723 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    | 10.557     | 10.557     | 10.557     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039486   | 0.039486   | 0.039486   |   0.0 |  0.36
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2779     | 0.2779     | 0.2779     |   0.0 |  2.55
Other   |            | 0.02792    |            |       |  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:      274404.0 ave      274404 max      274404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274404
Ave neighs/atom = 34.300500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.902916489623, Press = 0.58858079029396
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   -36430.723   -36430.723   -36742.086   -36742.086    301.13885    301.13885    160634.48    160634.48    493.54951    493.54951 
   15000   -36435.309   -36435.309   -36734.857   -36734.857    289.71156    289.71156    160859.23    160859.23   -991.99436   -991.99436 
Loop time of 10.6538 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.110 ns/day, 2.959 hours/ns, 93.863 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    | 10.313     | 10.313     | 10.313     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039283   | 0.039283   | 0.039283   |   0.0 |  0.37
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.27411    | 0.27411    | 0.27411    |   0.0 |  2.57
Other   |            | 0.02755    |            |       |  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:      274194.0 ave      274194 max      274194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274194
Ave neighs/atom = 34.274250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.804548778351, Press = -3.08782900077629
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   -36435.309   -36435.309   -36734.857   -36734.857    289.71156    289.71156    160859.23    160859.23   -991.99436   -991.99436 
   16000   -36425.838   -36425.838   -36736.165   -36736.165    300.13658    300.13658    160641.42    160641.42    480.22804    480.22804 
Loop time of 10.6992 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.075 ns/day, 2.972 hours/ns, 93.465 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    | 10.356     | 10.356     | 10.356     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039283   | 0.039283   | 0.039283   |   0.0 |  0.37
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.27567    | 0.27567    | 0.27567    |   0.0 |  2.58
Other   |            | 0.02778    |            |       |  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:      274014.0 ave      274014 max      274014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274014
Ave neighs/atom = 34.251750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.80736050446, Press = -1.66481964060768
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   -36425.838   -36425.838   -36736.165   -36736.165    300.13658    300.13658    160641.42    160641.42    480.22804    480.22804 
   17000    -36434.09    -36434.09   -36729.538   -36729.538    285.74631    285.74631    160695.18    160695.18   -17.363232   -17.363232 
Loop time of 10.6435 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.118 ns/day, 2.957 hours/ns, 93.954 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    | 10.304     | 10.304     | 10.304     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038743   | 0.038743   | 0.038743   |   0.0 |  0.36
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.27353    | 0.27353    | 0.27353    |   0.0 |  2.57
Other   |            | 0.02744    |            |       |  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:      274258.0 ave      274258 max      274258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274258
Ave neighs/atom = 34.282250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.851940954024, Press = -0.208488672016098
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    -36434.09    -36434.09   -36729.538   -36729.538    285.74631    285.74631    160695.18    160695.18   -17.363232   -17.363232 
   18000   -36427.229   -36427.229   -36738.461   -36738.461    301.01221    301.01221    160738.61    160738.61   -147.65028   -147.65028 
Loop time of 10.1926 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.477 ns/day, 2.831 hours/ns, 98.110 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    | 9.8654     | 9.8654     | 9.8654     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037459   | 0.037459   | 0.037459   |   0.0 |  0.37
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26399    | 0.26399    | 0.26399    |   0.0 |  2.59
Other   |            | 0.02574    |            |       |  0.25

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:      274516.0 ave      274516 max      274516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274516
Ave neighs/atom = 34.314500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.878759555059, Press = -2.02663492673856
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   -36427.229   -36427.229   -36738.461   -36738.461    301.01221    301.01221    160738.61    160738.61   -147.65028   -147.65028 
   19000   -36430.222   -36430.222   -36728.813   -36728.813    288.78657    288.78657    160644.71    160644.71    431.64181    431.64181 
Loop time of 10.3287 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.365 ns/day, 2.869 hours/ns, 96.817 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    | 9.9999     | 9.9999     | 9.9999     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037441   | 0.037441   | 0.037441   |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26551    | 0.26551    | 0.26551    |   0.0 |  2.57
Other   |            | 0.02584    |            |       |  0.25

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:      274138.0 ave      274138 max      274138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274138
Ave neighs/atom = 34.267250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.87582305257, Press = -1.3100488757544
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   -36430.222   -36430.222   -36728.813   -36728.813    288.78657    288.78657    160644.71    160644.71    431.64181    431.64181 
   20000    -36434.69    -36434.69   -36737.717   -36737.717    293.07649    293.07649    160767.86    160767.86    -377.2459    -377.2459 
Loop time of 10.1044 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.551 ns/day, 2.807 hours/ns, 98.966 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    | 9.7805     | 9.7805     | 9.7805     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036828   | 0.036828   | 0.036828   |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.26187    | 0.26187    | 0.26187    |   0.0 |  2.59
Other   |            | 0.02519    |            |       |  0.25

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:      274402.0 ave      274402 max      274402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274402
Ave neighs/atom = 34.300250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.886329773045, Press = 1.34082538032259
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    -36434.69    -36434.69   -36737.717   -36737.717    293.07649    293.07649    160767.86    160767.86    -377.2459    -377.2459 
   21000    -36428.66    -36428.66   -36728.717   -36728.717    290.20489    290.20489    160769.46    160769.46   -408.34472   -408.34472 
Loop time of 10.1921 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.477 ns/day, 2.831 hours/ns, 98.115 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    | 9.8658     | 9.8658     | 9.8658     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037      | 0.037      | 0.037      |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26368    | 0.26368    | 0.26368    |   0.0 |  2.59
Other   |            | 0.02559    |            |       |  0.25

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:      274154.0 ave      274154 max      274154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274154
Ave neighs/atom = 34.269250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.928189119254, Press = -2.52798230892526
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 
   21000    -36428.66    -36428.66   -36728.717   -36728.717    290.20489    290.20489    160769.46    160769.46   -408.34472   -408.34472 
   22000   -36432.976   -36432.976   -36732.043   -36732.043    289.24616    289.24616    160650.91    160650.91    335.74317    335.74317 
Loop time of 10.2586 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.422 ns/day, 2.850 hours/ns, 97.479 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    | 9.9309     | 9.9309     | 9.9309     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037097   | 0.037097   | 0.037097   |   0.0 |  0.36
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.26485    | 0.26485    | 0.26485    |   0.0 |  2.58
Other   |            | 0.02575    |            |       |  0.25

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:      274320.0 ave      274320 max      274320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274320
Ave neighs/atom = 34.290000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.920034067309, Press = -0.881327922541534
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 
   22000   -36432.976   -36432.976   -36732.043   -36732.043    289.24616    289.24616    160650.91    160650.91    335.74317    335.74317 
   23000   -36431.028   -36431.028   -36725.159   -36725.159    284.47265    284.47265    160745.69    160745.69   -314.83898   -314.83898 
Loop time of 10.4835 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.241 ns/day, 2.912 hours/ns, 95.388 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.151     | 10.151     | 10.151     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037647   | 0.037647   | 0.037647   |   0.0 |  0.36
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.26841    | 0.26841    | 0.26841    |   0.0 |  2.56
Other   |            | 0.02602    |            |       |  0.25

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:      274406.0 ave      274406 max      274406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274406
Ave neighs/atom = 34.300750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.91671206722, Press = -0.195869369371354
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 
   23000   -36431.028   -36431.028   -36725.159   -36725.159    284.47265    284.47265    160745.69    160745.69   -314.83898   -314.83898 
   24000   -36438.471   -36438.471   -36735.048   -36735.048    286.83895    286.83895    160784.24    160784.24   -593.77487   -593.77487 
Loop time of 10.4411 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.275 ns/day, 2.900 hours/ns, 95.776 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    | 10.109     | 10.109     | 10.109     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037357   | 0.037357   | 0.037357   |   0.0 |  0.36
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26848    | 0.26848    | 0.26848    |   0.0 |  2.57
Other   |            | 0.02612    |            |       |  0.25

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:      274472.0 ave      274472 max      274472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274472
Ave neighs/atom = 34.309000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.852726098327, Press = -1.79100045721911
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 
   24000   -36438.471   -36438.471   -36735.048   -36735.048    286.83895    286.83895    160784.24    160784.24   -593.77487   -593.77487 
   25000   -36430.995   -36430.995   -36734.365   -36734.365     293.4084     293.4084       160468       160468    1600.2405    1600.2405 
Loop time of 10.2162 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.457 ns/day, 2.838 hours/ns, 97.884 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    | 9.8901     | 9.8901     | 9.8901     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036946   | 0.036946   | 0.036946   |   0.0 |  0.36
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.2636     | 0.2636     | 0.2636     |   0.0 |  2.58
Other   |            | 0.02551    |            |       |  0.25

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:      274322.0 ave      274322 max      274322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274322
Ave neighs/atom = 34.290250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.875622530386, Press = 0.14205278335079
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 
   25000   -36430.995   -36430.995   -36734.365   -36734.365     293.4084     293.4084       160468       160468    1600.2405    1600.2405 
   26000   -36435.542   -36435.542   -36737.692   -36737.692    292.22782    292.22782    160797.03    160797.03   -625.23804   -625.23804 
Loop time of 10.1648 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.500 ns/day, 2.824 hours/ns, 98.379 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    | 9.8402     | 9.8402     | 9.8402     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036763   | 0.036763   | 0.036763   |   0.0 |  0.36
Output  | 7.04e-05   | 7.04e-05   | 7.04e-05   |   0.0 |  0.00
Modify  | 0.26242    | 0.26242    | 0.26242    |   0.0 |  2.58
Other   |            | 0.02536    |            |       |  0.25

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:      274396.0 ave      274396 max      274396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274396
Ave neighs/atom = 34.299500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.879276171394, Press = -0.245443099706094
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 
   26000   -36435.542   -36435.542   -36737.692   -36737.692    292.22782    292.22782    160797.03    160797.03   -625.23804   -625.23804 
   27000   -36427.675   -36427.675   -36732.211   -36732.211      294.536      294.536    160705.69    160705.69    98.274288    98.274288 
Loop time of 10.357 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.342 ns/day, 2.877 hours/ns, 96.553 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    | 10.027     | 10.027     | 10.027     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037424   | 0.037424   | 0.037424   |   0.0 |  0.36
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.26649    | 0.26649    | 0.26649    |   0.0 |  2.57
Other   |            | 0.02582    |            |       |  0.25

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:      273944.0 ave      273944 max      273944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273944
Ave neighs/atom = 34.243000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.909785750364, Press = -1.35397182227038
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 
   27000   -36427.675   -36427.675   -36732.211   -36732.211      294.536      294.536    160705.69    160705.69    98.274288    98.274288 
   28000   -36431.026   -36431.026   -36731.823   -36731.823    290.91968    290.91968    160662.85    160662.85    260.93489    260.93489 
Loop time of 10.0213 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.622 ns/day, 2.784 hours/ns, 99.787 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    | 9.6996     | 9.6996     | 9.6996     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036574   | 0.036574   | 0.036574   |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.26017    | 0.26017    | 0.26017    |   0.0 |  2.60
Other   |            | 0.02492    |            |       |  0.25

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:      274290.0 ave      274290 max      274290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274290
Ave neighs/atom = 34.286250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.920593466695, Press = -0.317879480990984
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 
   28000   -36431.026   -36431.026   -36731.823   -36731.823    290.91968    290.91968    160662.85    160662.85    260.93489    260.93489 
   29000   -36420.209   -36420.209   -36725.971   -36725.971    295.72185    295.72185    160777.92    160777.92   -442.84812   -442.84812 
Loop time of 10.1001 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.554 ns/day, 2.806 hours/ns, 99.009 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    | 9.776      | 9.776      | 9.776      |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036838   | 0.036838   | 0.036838   |   0.0 |  0.36
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.262      | 0.262      | 0.262      |   0.0 |  2.59
Other   |            | 0.02523    |            |       |  0.25

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:      274380.0 ave      274380 max      274380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274380
Ave neighs/atom = 34.297500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.973024347388, Press = -0.56110223180644
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 
   29000   -36420.209   -36420.209   -36725.971   -36725.971    295.72185    295.72185    160777.92    160777.92   -442.84812   -442.84812 
   30000   -36431.223   -36431.223   -36738.033   -36738.033    296.73527    296.73527    160617.19    160617.19    636.79538    636.79538 
Loop time of 10.385 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.320 ns/day, 2.885 hours/ns, 96.293 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.056     | 10.056     | 10.056     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03724    | 0.03724    | 0.03724    |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.2663     | 0.2663     | 0.2663     |   0.0 |  2.56
Other   |            | 0.02589    |            |       |  0.25

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:      274294.0 ave      274294 max      274294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274294
Ave neighs/atom = 34.286750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.014249879311, Press = -1.75534154441194
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 
   30000   -36431.223   -36431.223   -36738.033   -36738.033    296.73527    296.73527    160617.19    160617.19    636.79538    636.79538 
   31000   -36429.386   -36429.386   -36732.403   -36732.403    293.06739    293.06739    160689.06    160689.06    146.50148    146.50148 
Loop time of 10.0172 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.625 ns/day, 2.783 hours/ns, 99.828 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    | 9.6958     | 9.6958     | 9.6958     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036644   | 0.036644   | 0.036644   |   0.0 |  0.37
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.25976    | 0.25976    | 0.25976    |   0.0 |  2.59
Other   |            | 0.02499    |            |       |  0.25

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:      274276.0 ave      274276 max      274276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274276
Ave neighs/atom = 34.284500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.018974356966, Press = 0.511694740221177
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 
   31000   -36429.386   -36429.386   -36732.403   -36732.403    293.06739    293.06739    160689.06    160689.06    146.50148    146.50148 
   32000   -36437.696   -36437.696   -36739.937   -36739.937    292.31603    292.31603    160764.28    160764.28   -378.90721   -378.90721 
Loop time of 9.97046 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.666 ns/day, 2.770 hours/ns, 100.296 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    | 9.6487     | 9.6487     | 9.6487     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036541   | 0.036541   | 0.036541   |   0.0 |  0.37
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.26002    | 0.26002    | 0.26002    |   0.0 |  2.61
Other   |            | 0.02517    |            |       |  0.25

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:      274272.0 ave      274272 max      274272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274272
Ave neighs/atom = 34.284000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.983195540592, Press = -0.791759372639411
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 
   32000   -36437.696   -36437.696   -36739.937   -36739.937    292.31603    292.31603    160764.28    160764.28   -378.90721   -378.90721 
   33000   -36429.388   -36429.388   -36730.914   -36730.914    291.62458    291.62458    160653.96    160653.96      333.681      333.681 
Loop time of 10.385 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.320 ns/day, 2.885 hours/ns, 96.293 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    | 10.054     | 10.054     | 10.054     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037503   | 0.037503   | 0.037503   |   0.0 |  0.36
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.26764    | 0.26764    | 0.26764    |   0.0 |  2.58
Other   |            | 0.02604    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      274054.0 ave      274054 max      274054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274054
Ave neighs/atom = 34.256750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.967515355017, Press = -0.908920240119883
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 
   33000   -36429.388   -36429.388   -36730.914   -36730.914    291.62458    291.62458    160653.96    160653.96      333.681      333.681 
   34000   -36423.931   -36423.931   -36731.418   -36731.418    297.38994    297.38994    160731.56    160731.56   -108.93765   -108.93765 
Loop time of 10.1425 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.519 ns/day, 2.817 hours/ns, 98.595 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    | 9.8178     | 9.8178     | 9.8178     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03695    | 0.03695    | 0.03695    |   0.0 |  0.36
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26249    | 0.26249    | 0.26249    |   0.0 |  2.59
Other   |            | 0.02531    |            |       |  0.25

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:      274508.0 ave      274508 max      274508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274508
Ave neighs/atom = 34.313500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.986716767115, Press = 0.405419849198507
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 
   34000   -36423.931   -36423.931   -36731.418   -36731.418    297.38994    297.38994    160731.56    160731.56   -108.93765   -108.93765 
   35000   -36431.639   -36431.639   -36732.283   -36732.283    290.77131    290.77131    160805.23    160805.23   -705.31106   -705.31106 
Loop time of 10.0508 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.596 ns/day, 2.792 hours/ns, 99.494 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    | 9.7279     | 9.7279     | 9.7279     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036971   | 0.036971   | 0.036971   |   0.0 |  0.37
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.26074    | 0.26074    | 0.26074    |   0.0 |  2.59
Other   |            | 0.02514    |            |       |  0.25

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:      274360.0 ave      274360 max      274360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274360
Ave neighs/atom = 34.295000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.037238427637, Press = -1.51796581670662
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 
   35000   -36431.639   -36431.639   -36732.283   -36732.283    290.77131    290.77131    160805.23    160805.23   -705.31106   -705.31106 
   36000   -36428.336   -36428.336    -36733.99    -36733.99    295.61796    295.61796    160543.75    160543.75    1163.6862    1163.6862 
Loop time of 10.3568 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.342 ns/day, 2.877 hours/ns, 96.555 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    | 10.027     | 10.027     | 10.027     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037561   | 0.037561   | 0.037561   |   0.0 |  0.36
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26611    | 0.26611    | 0.26611    |   0.0 |  2.57
Other   |            | 0.0259     |            |       |  0.25

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:      274364.0 ave      274364 max      274364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274364
Ave neighs/atom = 34.295500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160707.392675181

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0