# 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 3.520013511180878*${_u_distance}
variable latticeconst_converted equal 3.520013511180878*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001351118088
Lattice spacing in x,y,z = 3.5200135 3.5200135 3.5200135
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 (35.200135 35.200135 35.200135)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200135 35.200135 35.200135)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.7102287345    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7102287345*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7102287345 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_871937946490_000#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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17644.958   -17644.958    -17796.49    -17796.49       293.15       293.15     43614.71     43614.71    3711.1236    3711.1236 
    1000   -17481.498   -17481.498    -17634.86    -17634.86    296.68893    296.68893    43869.211    43869.211    2221.3446    2221.3446 
Loop time of 37.2061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.322 ns/day, 10.335 hours/ns, 26.877 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    | 36.766     | 36.766     | 36.766     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070606   | 0.070606   | 0.070606   |   0.0 |  0.19
Output  | 0.0002874  | 0.0002874  | 0.0002874  |   0.0 |  0.00
Modify  | 0.31496    | 0.31496    | 0.31496    |   0.0 |  0.85
Other   |            | 0.05392    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17481.498   -17481.498    -17634.86    -17634.86    296.68893    296.68893    43869.211    43869.211    2221.3446    2221.3446 
    2000   -17493.172   -17493.172   -17635.868   -17635.868    276.05504    276.05504    43878.504    43878.504    1311.8946    1311.8946 
Loop time of 38.4255 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.674 hours/ns, 26.024 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    | 37.978     | 37.978     | 37.978     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072458   | 0.072458   | 0.072458   |   0.0 |  0.19
Output  | 0.00013689 | 0.00013689 | 0.00013689 |   0.0 |  0.00
Modify  | 0.31736    | 0.31736    | 0.31736    |   0.0 |  0.83
Other   |            | 0.05778    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901272.0 ave      901272 max      901272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901272
Ave neighs/atom = 225.31800
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17493.172   -17493.172   -17635.868   -17635.868    276.05504    276.05504    43878.504    43878.504    1311.8946    1311.8946 
    3000   -17488.953   -17488.953   -17643.231   -17643.231    298.46095    298.46095    43892.852    43892.852     819.6432     819.6432 
Loop time of 38.5561 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.241 ns/day, 10.710 hours/ns, 25.936 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    | 38.102     | 38.102     | 38.102     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077158   | 0.077158   | 0.077158   |   0.0 |  0.20
Output  | 0.00013544 | 0.00013544 | 0.00013544 |   0.0 |  0.00
Modify  | 0.32011    | 0.32011    | 0.32011    |   0.0 |  0.83
Other   |            | 0.05694    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901132.0 ave      901132 max      901132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901132
Ave neighs/atom = 225.28300
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17488.953   -17488.953   -17643.231   -17643.231    298.46095    298.46095    43892.852    43892.852     819.6432     819.6432 
    4000   -17488.654   -17488.654   -17644.862   -17644.862    302.19333    302.19333    43875.171    43875.171    1493.6695    1493.6695 
Loop time of 38.1431 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 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    | 37.709     | 37.709     | 37.709     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070571   | 0.070571   | 0.070571   |   0.0 |  0.19
Output  | 0.00013768 | 0.00013768 | 0.00013768 |   0.0 |  0.00
Modify  | 0.31214    | 0.31214    | 0.31214    |   0.0 |  0.82
Other   |            | 0.05154    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900450.0 ave      900450 max      900450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900450
Ave neighs/atom = 225.11250
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17488.654   -17488.654   -17644.862   -17644.862    302.19333    302.19333    43875.171    43875.171    1493.6695    1493.6695 
    5000   -17492.245   -17492.245   -17643.206   -17643.206    292.04577    292.04577    43856.261    43856.261    2043.5881    2043.5881 
Loop time of 38.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.682 hours/ns, 26.004 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    | 38.015     | 38.015     | 38.015     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070742   | 0.070742   | 0.070742   |   0.0 |  0.18
Output  | 0.00010267 | 0.00010267 | 0.00010267 |   0.0 |  0.00
Modify  | 0.31751    | 0.31751    | 0.31751    |   0.0 |  0.83
Other   |            | 0.05246    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901218.0 ave      901218 max      901218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901218
Ave neighs/atom = 225.30450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.922228484154, Press = -297.181380673278
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17492.245   -17492.245   -17643.206   -17643.206    292.04577    292.04577    43856.261    43856.261    2043.5881    2043.5881 
    6000   -17487.369   -17487.369    -17642.79    -17642.79    300.67352    300.67352     43841.31     43841.31    2954.6704    2954.6704 
Loop time of 36.6175 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.360 ns/day, 10.172 hours/ns, 27.309 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    | 36.212     | 36.212     | 36.212     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064702   | 0.064702   | 0.064702   |   0.0 |  0.18
Output  | 0.00019034 | 0.00019034 | 0.00019034 |   0.0 |  0.00
Modify  | 0.2939     | 0.2939     | 0.2939     |   0.0 |  0.80
Other   |            | 0.04714    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900982.0 ave      900982 max      900982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900982
Ave neighs/atom = 225.24550
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 = 292.760936004938, Press = -38.5903624095339
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17487.369   -17487.369    -17642.79    -17642.79    300.67352    300.67352     43841.31     43841.31    2954.6704    2954.6704 
    7000   -17493.512   -17493.512   -17645.087   -17645.087    293.23247    293.23247    43862.818    43862.818    1694.0505    1694.0505 
Loop time of 36.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 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    | 35.996     | 35.996     | 35.996     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063851   | 0.063851   | 0.063851   |   0.0 |  0.18
Output  | 9.6492e-05 | 9.6492e-05 | 9.6492e-05 |   0.0 |  0.00
Modify  | 0.28856    | 0.28856    | 0.28856    |   0.0 |  0.79
Other   |            | 0.04494    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901350.0 ave      901350 max      901350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901350
Ave neighs/atom = 225.33750
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 = 293.034919840579, Press = -22.2696586595349
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17493.512   -17493.512   -17645.087   -17645.087    293.23247    293.23247    43862.818    43862.818    1694.0505    1694.0505 
    8000   -17489.613   -17489.613   -17640.157   -17640.157    291.23756    291.23756    43888.784    43888.784    1036.0193    1036.0193 
Loop time of 36.7494 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.208 hours/ns, 27.211 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    | 36.335     | 36.335     | 36.335     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065338   | 0.065338   | 0.065338   |   0.0 |  0.18
Output  | 9.8505e-05 | 9.8505e-05 | 9.8505e-05 |   0.0 |  0.00
Modify  | 0.29756    | 0.29756    | 0.29756    |   0.0 |  0.81
Other   |            | 0.05177    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901322.0 ave      901322 max      901322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901322
Ave neighs/atom = 225.33050
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 = 292.96992434759, Press = -12.0022999737264
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17489.613   -17489.613   -17640.157   -17640.157    291.23756    291.23756    43888.784    43888.784    1036.0193    1036.0193 
    9000   -17495.405   -17495.405   -17646.457   -17646.457    292.22004    292.22004    43879.184    43879.184    1052.1242    1052.1242 
Loop time of 36.7385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.352 ns/day, 10.205 hours/ns, 27.219 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    | 36.329     | 36.329     | 36.329     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065246   | 0.065246   | 0.065246   |   0.0 |  0.18
Output  | 9.8266e-05 | 9.8266e-05 | 9.8266e-05 |   0.0 |  0.00
Modify  | 0.29673    | 0.29673    | 0.29673    |   0.0 |  0.81
Other   |            | 0.04781    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      901090.0 ave      901090 max      901090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 901090
Ave neighs/atom = 225.27250
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 = 292.660178339969, Press = -8.34636159096674
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17495.405   -17495.405   -17646.457   -17646.457    292.22004    292.22004    43879.184    43879.184    1052.1242    1052.1242 
   10000    -17488.55    -17488.55   -17641.516   -17641.516    295.92326    295.92326     43892.17     43892.17     884.9146     884.9146 
Loop time of 37.6376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.296 ns/day, 10.455 hours/ns, 26.569 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    | 37.195     | 37.195     | 37.195     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068747   | 0.068747   | 0.068747   |   0.0 |  0.18
Output  | 9.9524e-05 | 9.9524e-05 | 9.9524e-05 |   0.0 |  0.00
Modify  | 0.31768    | 0.31768    | 0.31768    |   0.0 |  0.84
Other   |            | 0.05618    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900752.0 ave      900752 max      900752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900752
Ave neighs/atom = 225.18800
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 = 292.613612737231, Press = -8.33122070545982
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17488.55    -17488.55   -17641.516   -17641.516    295.92326    295.92326     43892.17     43892.17     884.9146     884.9146 
   11000   -17491.329   -17491.329   -17641.356   -17641.356    290.23726    290.23726    43885.727    43885.727    1007.4173    1007.4173 
Loop time of 36.6451 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.179 hours/ns, 27.289 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    | 36.235     | 36.235     | 36.235     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065143   | 0.065143   | 0.065143   |   0.0 |  0.18
Output  | 7.952e-05  | 7.952e-05  | 7.952e-05  |   0.0 |  0.00
Modify  | 0.29534    | 0.29534    | 0.29534    |   0.0 |  0.81
Other   |            | 0.04916    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900954.0 ave      900954 max      900954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900954
Ave neighs/atom = 225.23850
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 = 292.939790363692, Press = -15.2149371261298
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17491.329   -17491.329   -17641.356   -17641.356    290.23726    290.23726    43885.727    43885.727    1007.4173    1007.4173 
   12000   -17483.042   -17483.042   -17638.746   -17638.746     301.2208     301.2208    43901.608    43901.608    722.69265    722.69265 
Loop time of 37.3263 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 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    | 36.896     | 36.896     | 36.896     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067307   | 0.067307   | 0.067307   |   0.0 |  0.18
Output  | 0.00010254 | 0.00010254 | 0.00010254 |   0.0 |  0.00
Modify  | 0.30903    | 0.30903    | 0.30903    |   0.0 |  0.83
Other   |            | 0.05413    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900802.0 ave      900802 max      900802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900802
Ave neighs/atom = 225.20050
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 = 293.126126493075, Press = -14.5182030393214
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17483.042   -17483.042   -17638.746   -17638.746     301.2208     301.2208    43901.608    43901.608    722.69265    722.69265 
   13000    -17489.43    -17489.43   -17640.027   -17640.027    291.33842    291.33842    43909.759    43909.759    235.92289    235.92289 
Loop time of 37.1428 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.317 hours/ns, 26.923 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    | 36.716     | 36.716     | 36.716     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067228   | 0.067228   | 0.067228   |   0.0 |  0.18
Output  | 0.0001107  | 0.0001107  | 0.0001107  |   0.0 |  0.00
Modify  | 0.30663    | 0.30663    | 0.30663    |   0.0 |  0.83
Other   |            | 0.05308    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900788.0 ave      900788 max      900788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900788
Ave neighs/atom = 225.19700
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 = 293.190771963568, Press = -9.10614300708353
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17489.43    -17489.43   -17640.027   -17640.027    291.33842    291.33842    43909.759    43909.759    235.92289    235.92289 
   14000   -17495.221   -17495.221   -17647.334   -17647.334    294.27409    294.27409    43913.604    43913.604   -327.47315   -327.47315 
Loop time of 38.3116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.642 hours/ns, 26.102 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    | 37.861     | 37.861     | 37.861     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070578   | 0.070578   | 0.070578   |   0.0 |  0.18
Output  | 0.00018612 | 0.00018612 | 0.00018612 |   0.0 |  0.00
Modify  | 0.32715    | 0.32715    | 0.32715    |   0.0 |  0.85
Other   |            | 0.05267    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900598.0 ave      900598 max      900598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900598
Ave neighs/atom = 225.14950
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 = 293.093023680346, Press = -7.15522244329735
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17495.221   -17495.221   -17647.334   -17647.334    294.27409    294.27409    43913.604    43913.604   -327.47315   -327.47315 
   15000   -17488.315   -17488.315    -17641.06    -17641.06    295.49603    295.49603    43926.322    43926.322   -375.94053   -375.94053 
Loop time of 37.5678 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.300 ns/day, 10.436 hours/ns, 26.619 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    | 37.132     | 37.132     | 37.132     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069696   | 0.069696   | 0.069696   |   0.0 |  0.19
Output  | 0.00040554 | 0.00040554 | 0.00040554 |   0.0 |  0.00
Modify  | 0.31518    | 0.31518    | 0.31518    |   0.0 |  0.84
Other   |            | 0.05036    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900032.0 ave      900032 max      900032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900032
Ave neighs/atom = 225.00800
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 = 292.990157511213, Press = -5.50519186125315
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17488.315   -17488.315    -17641.06    -17641.06    295.49603    295.49603    43926.322    43926.322   -375.94053   -375.94053 
   16000   -17490.885   -17490.885   -17643.081   -17643.081    294.43324    294.43324    43932.916    43932.916   -825.81515   -825.81515 
Loop time of 37.7765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.287 ns/day, 10.493 hours/ns, 26.471 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    | 37.338     | 37.338     | 37.338     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068985   | 0.068985   | 0.068985   |   0.0 |  0.18
Output  | 7.6402e-05 | 7.6402e-05 | 7.6402e-05 |   0.0 |  0.00
Modify  | 0.31897    | 0.31897    | 0.31897    |   0.0 |  0.84
Other   |            | 0.05033    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900594.0 ave      900594 max      900594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900594
Ave neighs/atom = 225.14850
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 = 293.065723081049, Press = -5.08712368830569
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17490.885   -17490.885   -17643.081   -17643.081    294.43324    294.43324    43932.916    43932.916   -825.81515   -825.81515 
   17000   -17486.761   -17486.761   -17639.366   -17639.366    295.22504    295.22504    43942.424    43942.424   -925.38121   -925.38121 
Loop time of 36.8061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.347 ns/day, 10.224 hours/ns, 27.169 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    | 36.381     | 36.381     | 36.381     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06616    | 0.06616    | 0.06616    |   0.0 |  0.18
Output  | 9.9209e-05 | 9.9209e-05 | 9.9209e-05 |   0.0 |  0.00
Modify  | 0.3098     | 0.3098     | 0.3098     |   0.0 |  0.84
Other   |            | 0.04948    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900266.0 ave      900266 max      900266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900266
Ave neighs/atom = 225.06650
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 = 293.125832885224, Press = -4.31236447122334
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17486.761   -17486.761   -17639.366   -17639.366    295.22504    295.22504    43942.424    43942.424   -925.38121   -925.38121 
   18000   -17491.792   -17491.792   -17644.264   -17644.264    294.96803    294.96803    43960.884    43960.884   -1978.7823   -1978.7823 
Loop time of 36.4525 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.370 ns/day, 10.126 hours/ns, 27.433 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    | 36.039     | 36.039     | 36.039     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064885   | 0.064885   | 0.064885   |   0.0 |  0.18
Output  | 9.5308e-05 | 9.5308e-05 | 9.5308e-05 |   0.0 |  0.00
Modify  | 0.30127    | 0.30127    | 0.30127    |   0.0 |  0.83
Other   |            | 0.0477     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900352.0 ave      900352 max      900352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900352
Ave neighs/atom = 225.08800
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 = 293.156924192457, Press = -3.81187437872299
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17491.792   -17491.792   -17644.264   -17644.264    294.96803    294.96803    43960.884    43960.884   -1978.7823   -1978.7823 
   19000   -17486.392   -17486.392   -17638.572   -17638.572    294.40248    294.40248    43980.598    43980.598   -2422.1342   -2422.1342 
Loop time of 37.0773 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.299 hours/ns, 26.971 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    | 36.652     | 36.652     | 36.652     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066509   | 0.066509   | 0.066509   |   0.0 |  0.18
Output  | 7.8794e-05 | 7.8794e-05 | 7.8794e-05 |   0.0 |  0.00
Modify  | 0.311      | 0.311      | 0.311      |   0.0 |  0.84
Other   |            | 0.04721    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899986.0 ave      899986 max      899986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899986
Ave neighs/atom = 224.99650
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 = 293.326384224251, Press = -3.53555496654601
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17486.392   -17486.392   -17638.572   -17638.572    294.40248    294.40248    43980.598    43980.598   -2422.1342   -2422.1342 
   20000   -17490.352   -17490.352   -17643.453   -17643.453    296.18272    296.18272    43963.877    43963.877   -1930.8532   -1930.8532 
Loop time of 36.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.256 hours/ns, 27.083 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    | 36.496     | 36.496     | 36.496     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066042   | 0.066042   | 0.066042   |   0.0 |  0.18
Output  | 0.00010377 | 0.00010377 | 0.00010377 |   0.0 |  0.00
Modify  | 0.31059    | 0.31059    | 0.31059    |   0.0 |  0.84
Other   |            | 0.05056    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900094.0 ave      900094 max      900094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900094
Ave neighs/atom = 225.02350
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 = 293.357100495211, Press = -2.20654962729846
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17490.352   -17490.352   -17643.453   -17643.453    296.18272    296.18272    43963.877    43963.877   -1930.8532   -1930.8532 
   21000   -17488.162   -17488.162   -17641.592   -17641.592    296.82014    296.82014    43944.651    43944.651   -1053.8148   -1053.8148 
Loop time of 36.3775 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.375 ns/day, 10.105 hours/ns, 27.490 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    | 35.958     | 35.958     | 35.958     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064658   | 0.064658   | 0.064658   |   0.0 |  0.18
Output  | 9.4436e-05 | 9.4436e-05 | 9.4436e-05 |   0.0 |  0.00
Modify  | 0.30366    | 0.30366    | 0.30366    |   0.0 |  0.83
Other   |            | 0.05068    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900050.0 ave      900050 max      900050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900050
Ave neighs/atom = 225.01250
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 = 293.465494324385, Press = -1.78576057704334
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17488.162   -17488.162   -17641.592   -17641.592    296.82014    296.82014    43944.651    43944.651   -1053.8148   -1053.8148 
   22000   -17487.087   -17487.087   -17639.647   -17639.647    295.13773    295.13773    43935.511    43935.511   -657.93492   -657.93492 
Loop time of 36.2791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.382 ns/day, 10.078 hours/ns, 27.564 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    | 35.876     | 35.876     | 35.876     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063928   | 0.063928   | 0.063928   |   0.0 |  0.18
Output  | 0.00011019 | 0.00011019 | 0.00011019 |   0.0 |  0.00
Modify  | 0.29394    | 0.29394    | 0.29394    |   0.0 |  0.81
Other   |            | 0.04527    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900302.0 ave      900302 max      900302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900302
Ave neighs/atom = 225.07550
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 = 293.456033892711, Press = -0.899198255788072
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17487.087   -17487.087   -17639.647   -17639.647    295.13773    295.13773    43935.511    43935.511   -657.93492   -657.93492 
   23000   -17490.384   -17490.384   -17642.719   -17642.719    294.70281    294.70281    43941.159    43941.159   -1016.0974   -1016.0974 
Loop time of 35.8056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.946 hours/ns, 27.929 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    | 35.416     | 35.416     | 35.416     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06255    | 0.06255    | 0.06255    |   0.0 |  0.17
Output  | 9.2124e-05 | 9.2124e-05 | 9.2124e-05 |   0.0 |  0.00
Modify  | 0.28505    | 0.28505    | 0.28505    |   0.0 |  0.80
Other   |            | 0.04204    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900594.0 ave      900594 max      900594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900594
Ave neighs/atom = 225.14850
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 = 293.43426636636, Press = -1.15406306613074
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17490.384   -17490.384   -17642.719   -17642.719    294.70281    294.70281    43941.159    43941.159   -1016.0974   -1016.0974 
   24000    -17493.22    -17493.22   -17643.055   -17643.055    289.86654    289.86654    43981.263    43981.263   -2728.6387   -2728.6387 
Loop time of 35.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.433 ns/day, 9.863 hours/ns, 28.163 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    | 35.127     | 35.127     | 35.127     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061471   | 0.061471   | 0.061471   |   0.0 |  0.17
Output  | 0.00015343 | 0.00015343 | 0.00015343 |   0.0 |  0.00
Modify  | 0.27806    | 0.27806    | 0.27806    |   0.0 |  0.78
Other   |            | 0.04069    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900166.0 ave      900166 max      900166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900166
Ave neighs/atom = 225.04150
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 = 293.417194284377, Press = -0.868581163830296
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17493.22    -17493.22   -17643.055   -17643.055    289.86654    289.86654    43981.263    43981.263   -2728.6387   -2728.6387 
   25000   -17488.401   -17488.401   -17642.389   -17642.389    297.90018    297.90018    43988.759    43988.759   -2934.8482   -2934.8482 
Loop time of 36.0778 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.022 hours/ns, 27.718 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    | 35.677     | 35.677     | 35.677     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063778   | 0.063778   | 0.063778   |   0.0 |  0.18
Output  | 9.8895e-05 | 9.8895e-05 | 9.8895e-05 |   0.0 |  0.00
Modify  | 0.29246    | 0.29246    | 0.29246    |   0.0 |  0.81
Other   |            | 0.04472    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899870.0 ave      899870 max      899870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899870
Ave neighs/atom = 224.96750
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 = 293.351320910945, Press = -0.0947108025295371
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17488.401   -17488.401   -17642.389   -17642.389    297.90018    297.90018    43988.759    43988.759   -2934.8482   -2934.8482 
   26000   -17493.773   -17493.773   -17644.182   -17644.182    290.97613    290.97613    43947.733    43947.733   -1502.5648   -1502.5648 
Loop time of 36.6851 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.355 ns/day, 10.190 hours/ns, 27.259 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    | 36.265     | 36.265     | 36.265     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065926   | 0.065926   | 0.065926   |   0.0 |  0.18
Output  | 0.00015806 | 0.00015806 | 0.00015806 |   0.0 |  0.00
Modify  | 0.3063     | 0.3063     | 0.3063     |   0.0 |  0.83
Other   |            | 0.04737    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      900010.0 ave      900010 max      900010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900010
Ave neighs/atom = 225.00250
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
43914.3682171893

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0