# 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 3.5192936509847637*${_u_distance}
variable latticeconst_converted equal 3.5192936509847637*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51929365098476
Lattice spacing in x,y,z = 3.5192937 3.5192937 3.5192937
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 (35.192937 35.192937 35.192937)
  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 (35.192937 35.192937 35.192937)
  create_atoms CPU = 0.002 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_BelandTammMu_2017_FeNiCr__MO_715003088863_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 43587.9574278218    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9574278218*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9574278218 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_715003088863_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17637.098   -17637.098   -17798.969   -17798.969       313.15       313.15    43587.957    43587.957    3966.6688    3966.6688 
    1000   -17459.956   -17459.956    -17622.99    -17622.99    315.39983    315.39983    43553.999    43553.999    2326.5269    2326.5269 
Loop time of 27.4066 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.153 ns/day, 7.613 hours/ns, 36.488 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.004     | 27.004     | 27.004     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063129   | 0.063129   | 0.063129   |   0.0 |  0.23
Output  | 0.00025738 | 0.00025738 | 0.00025738 |   0.0 |  0.00
Modify  | 0.28226    | 0.28226    | 0.28226    |   0.0 |  1.03
Other   |            | 0.05718    |            |       |  0.21

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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17459.956   -17459.956    -17622.99    -17622.99    315.39983    315.39983    43553.999    43553.999    2326.5269    2326.5269 
    2000   -17472.779   -17472.779   -17628.675   -17628.675    301.59182    301.59182    43616.012    43616.012   -378.52659   -378.52659 
Loop time of 27.3547 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.159 ns/day, 7.599 hours/ns, 36.557 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.977     | 26.977     | 26.977     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061851   | 0.061851   | 0.061851   |   0.0 |  0.23
Output  | 0.00012104 | 0.00012104 | 0.00012104 |   0.0 |  0.00
Modify  | 0.27492    | 0.27492    | 0.27492    |   0.0 |  1.01
Other   |            | 0.04044    |            |       |  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:      695678.0 ave      695678 max      695678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695678
Ave neighs/atom = 173.91950
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17472.779   -17472.779   -17628.675   -17628.675    301.59182    301.59182    43616.012    43616.012   -378.52659   -378.52659 
    3000   -17470.028   -17470.028   -17633.249   -17633.249    315.76206    315.76206    43621.952    43621.952    -466.5504    -466.5504 
Loop time of 27.4298 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.150 ns/day, 7.619 hours/ns, 36.457 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    | 27.053     | 27.053     | 27.053     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061893   | 0.061893   | 0.061893   |   0.0 |  0.23
Output  | 0.00012631 | 0.00012631 | 0.00012631 |   0.0 |  0.00
Modify  | 0.27452    | 0.27452    | 0.27452    |   0.0 |  1.00
Other   |            | 0.0405     |            |       |  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:      694790.0 ave      694790 max      694790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694790
Ave neighs/atom = 173.69750
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17470.028   -17470.028   -17633.249   -17633.249    315.76206    315.76206    43621.952    43621.952    -466.5504    -466.5504 
    4000    -17468.96    -17468.96   -17634.704   -17634.704    320.64359    320.64359    43584.881    43584.881    831.64089    831.64089 
Loop time of 27.4373 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.149 ns/day, 7.621 hours/ns, 36.447 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    | 27.06      | 27.06      | 27.06      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061782   | 0.061782   | 0.061782   |   0.0 |  0.23
Output  | 8.9457e-05 | 8.9457e-05 | 8.9457e-05 |   0.0 |  0.00
Modify  | 0.2745     | 0.2745     | 0.2745     |   0.0 |  1.00
Other   |            | 0.04054    |            |       |  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:      695086.0 ave      695086 max      695086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695086
Ave neighs/atom = 173.77150
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17468.96    -17468.96   -17634.704   -17634.704    320.64359    320.64359    43584.881    43584.881    831.64089    831.64089 
    5000   -17471.626   -17471.626   -17629.158   -17629.158    304.75667    304.75667    43658.475    43658.475   -1930.0517   -1930.0517 
Loop time of 27.4513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.147 ns/day, 7.625 hours/ns, 36.428 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    | 27.073     | 27.073     | 27.073     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062133   | 0.062133   | 0.062133   |   0.0 |  0.23
Output  | 9.7523e-05 | 9.7523e-05 | 9.7523e-05 |   0.0 |  0.00
Modify  | 0.27554    | 0.27554    | 0.27554    |   0.0 |  1.00
Other   |            | 0.04065    |            |       |  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:      694840.0 ave      694840 max      694840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694840
Ave neighs/atom = 173.71000
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 = 314.064746305552, Press = -26.3163414627331
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17471.626   -17471.626   -17629.158   -17629.158    304.75667    304.75667    43658.475    43658.475   -1930.0517   -1930.0517 
    6000   -17466.806   -17466.806   -17635.408   -17635.408    326.17185    326.17185    43570.511    43570.511    1597.5391    1597.5391 
Loop time of 27.4489 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.148 ns/day, 7.625 hours/ns, 36.431 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    | 27.064     | 27.064     | 27.064     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061828   | 0.061828   | 0.061828   |   0.0 |  0.23
Output  | 6.8638e-05 | 6.8638e-05 | 6.8638e-05 |   0.0 |  0.00
Modify  | 0.28224    | 0.28224    | 0.28224    |   0.0 |  1.03
Other   |            | 0.04065    |            |       |  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:      694414.0 ave      694414 max      694414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694414
Ave neighs/atom = 173.60350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.803630292059, Press = 59.3610998119347
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17466.806   -17466.806   -17635.408   -17635.408    326.17185    326.17185    43570.511    43570.511    1597.5391    1597.5391 
    7000   -17471.823   -17471.823   -17640.738   -17640.738    326.77657    326.77657    43598.691    43598.691    691.69785    691.69785 
Loop time of 27.4875 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.143 ns/day, 7.635 hours/ns, 36.380 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.102     | 27.102     | 27.102     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061688   | 0.061688   | 0.061688   |   0.0 |  0.22
Output  | 9.8367e-05 | 9.8367e-05 | 9.8367e-05 |   0.0 |  0.00
Modify  | 0.2829     | 0.2829     | 0.2829     |   0.0 |  1.03
Other   |            | 0.04044    |            |       |  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:      695692.0 ave      695692 max      695692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695692
Ave neighs/atom = 173.92300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.932536729643, Press = -13.5517942174639
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17471.823   -17471.823   -17640.738   -17640.738    326.77657    326.77657    43598.691    43598.691    691.69785    691.69785 
    8000   -17469.842   -17469.842   -17632.572   -17632.572    314.81119    314.81119    43622.473    43622.473   -473.35415   -473.35415 
Loop time of 27.5304 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.138 ns/day, 7.647 hours/ns, 36.323 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    | 27.145     | 27.145     | 27.145     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06227    | 0.06227    | 0.06227    |   0.0 |  0.23
Output  | 6.8806e-05 | 6.8806e-05 | 6.8806e-05 |   0.0 |  0.00
Modify  | 0.28261    | 0.28261    | 0.28261    |   0.0 |  1.03
Other   |            | 0.0408     |            |       |  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:      696740.0 ave      696740 max      696740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696740
Ave neighs/atom = 174.18500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.756209447084, Press = 3.29399941496376
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17469.842   -17469.842   -17632.572   -17632.572    314.81119    314.81119    43622.473    43622.473   -473.35415   -473.35415 
    9000    -17470.88    -17470.88   -17632.817   -17632.817    313.27821    313.27821    43592.521    43592.521     521.9902     521.9902 
Loop time of 27.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.145 ns/day, 7.630 hours/ns, 36.405 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    | 27.084     | 27.084     | 27.084     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061719   | 0.061719   | 0.061719   |   0.0 |  0.22
Output  | 7.6012e-05 | 7.6012e-05 | 7.6012e-05 |   0.0 |  0.00
Modify  | 0.28268    | 0.28268    | 0.28268    |   0.0 |  1.03
Other   |            | 0.0405     |            |       |  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:      695030.0 ave      695030 max      695030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695030
Ave neighs/atom = 173.75750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.737806889927, Press = 0.852473144423116
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17470.88    -17470.88   -17632.817   -17632.817    313.27821    313.27821    43592.521    43592.521     521.9902     521.9902 
   10000   -17470.148   -17470.148   -17633.256   -17633.256    315.54267    315.54267    43619.448    43619.448   -244.22256   -244.22256 
Loop time of 27.4997 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.142 ns/day, 7.639 hours/ns, 36.364 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    | 27.115     | 27.115     | 27.115     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06188    | 0.06188    | 0.06188    |   0.0 |  0.23
Output  | 6.9034e-05 | 6.9034e-05 | 6.9034e-05 |   0.0 |  0.00
Modify  | 0.28269    | 0.28269    | 0.28269    |   0.0 |  1.03
Other   |            | 0.04035    |            |       |  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:      695854.0 ave      695854 max      695854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695854
Ave neighs/atom = 173.96350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.635138985844, Press = -1.48325636152937
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17470.148   -17470.148   -17633.256   -17633.256    315.54267    315.54267    43619.448    43619.448   -244.22256   -244.22256 
   11000   -17465.829   -17465.829   -17632.772   -17632.772     322.9631     322.9631     43595.32     43595.32    764.09763    764.09763 
Loop time of 27.5004 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.142 ns/day, 7.639 hours/ns, 36.363 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    | 27.114     | 27.114     | 27.114     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062197   | 0.062197   | 0.062197   |   0.0 |  0.23
Output  | 9.5116e-05 | 9.5116e-05 | 9.5116e-05 |   0.0 |  0.00
Modify  | 0.28268    | 0.28268    | 0.28268    |   0.0 |  1.03
Other   |            | 0.04094    |            |       |  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:      695364.0 ave      695364 max      695364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695364
Ave neighs/atom = 173.84100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.570946960269, Press = 4.35952569686283
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17465.829   -17465.829   -17632.772   -17632.772     322.9631     322.9631     43595.32     43595.32    764.09763    764.09763 
   12000   -17472.492   -17472.492   -17633.101   -17633.101    310.70903    310.70903    43615.033    43615.033   -304.23826   -304.23826 
Loop time of 27.5585 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.286 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    | 27.169     | 27.169     | 27.169     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062198   | 0.062198   | 0.062198   |   0.0 |  0.23
Output  | 6.8657e-05 | 6.8657e-05 | 6.8657e-05 |   0.0 |  0.00
Modify  | 0.28543    | 0.28543    | 0.28543    |   0.0 |  1.04
Other   |            | 0.0417     |            |       |  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:      695422.0 ave      695422 max      695422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695422
Ave neighs/atom = 173.85550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.743343642909, Press = -7.56191675552253
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17472.492   -17472.492   -17633.101   -17633.101    310.70903    310.70903    43615.033    43615.033   -304.23826   -304.23826 
   13000   -17467.884   -17467.884   -17631.742   -17631.742     316.9943     316.9943    43653.921    43653.921   -1609.8653   -1609.8653 
Loop time of 27.8133 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.106 ns/day, 7.726 hours/ns, 35.954 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    | 27.417     | 27.417     | 27.417     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062646   | 0.062646   | 0.062646   |   0.0 |  0.23
Output  | 6.943e-05  | 6.943e-05  | 6.943e-05  |   0.0 |  0.00
Modify  | 0.29103    | 0.29103    | 0.29103    |   0.0 |  1.05
Other   |            | 0.04275    |            |       |  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:      695414.0 ave      695414 max      695414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695414
Ave neighs/atom = 173.85350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.846249612415, Press = 6.74878014854949
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17467.884   -17467.884   -17631.742   -17631.742     316.9943     316.9943    43653.921    43653.921   -1609.8653   -1609.8653 
   14000   -17471.829   -17471.829   -17636.295   -17636.295    318.17049    318.17049    43563.798    43563.798    1768.2235    1768.2235 
Loop time of 26.9521 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 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    | 26.58      | 26.58      | 26.58      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059905   | 0.059905   | 0.059905   |   0.0 |  0.22
Output  | 9.203e-05  | 9.203e-05  | 9.203e-05  |   0.0 |  0.00
Modify  | 0.27286    | 0.27286    | 0.27286    |   0.0 |  1.01
Other   |            | 0.03922    |            |       |  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:      694602.0 ave      694602 max      694602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694602
Ave neighs/atom = 173.65050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.926997887697, Press = 0.713246247749596
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17471.829   -17471.829   -17636.295   -17636.295    318.17049    318.17049    43563.798    43563.798    1768.2235    1768.2235 
   15000    -17469.66    -17469.66   -17631.529   -17631.529      313.146      313.146    43637.329    43637.329   -1016.8877   -1016.8877 
Loop time of 26.8435 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.219 ns/day, 7.457 hours/ns, 37.253 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    | 26.475     | 26.475     | 26.475     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059757   | 0.059757   | 0.059757   |   0.0 |  0.22
Output  | 0.00050583 | 0.00050583 | 0.00050583 |   0.0 |  0.00
Modify  | 0.26998    | 0.26998    | 0.26998    |   0.0 |  1.01
Other   |            | 0.03862    |            |       |  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:      696126.0 ave      696126 max      696126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696126
Ave neighs/atom = 174.03150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.970104558798, Press = -1.18784626124294
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17469.66    -17469.66   -17631.529   -17631.529      313.146      313.146    43637.329    43637.329   -1016.8877   -1016.8877 
   16000   -17468.938   -17468.938   -17632.924   -17632.924    317.24182    317.24182    43600.558    43600.558    426.28824    426.28824 
Loop time of 27.2402 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.172 ns/day, 7.567 hours/ns, 36.710 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    | 26.857     | 26.857     | 26.857     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061229   | 0.061229   | 0.061229   |   0.0 |  0.22
Output  | 0.00018465 | 0.00018465 | 0.00018465 |   0.0 |  0.00
Modify  | 0.28153    | 0.28153    | 0.28153    |   0.0 |  1.03
Other   |            | 0.04041    |            |       |  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:      694776.0 ave      694776 max      694776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694776
Ave neighs/atom = 173.69400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.773845350421, Press = 2.49297901904009
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17468.938   -17468.938   -17632.924   -17632.924    317.24182    317.24182    43600.558    43600.558    426.28824    426.28824 
   17000   -17473.948   -17473.948   -17634.932   -17634.932    311.43429    311.43429    43607.157    43607.157   -12.013191   -12.013191 
Loop time of 26.9184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.210 ns/day, 7.477 hours/ns, 37.149 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    | 26.545     | 26.545     | 26.545     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060178   | 0.060178   | 0.060178   |   0.0 |  0.22
Output  | 9.0547e-05 | 9.0547e-05 | 9.0547e-05 |   0.0 |  0.00
Modify  | 0.27411    | 0.27411    | 0.27411    |   0.0 |  1.02
Other   |            | 0.03939    |            |       |  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:      695918.0 ave      695918 max      695918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695918
Ave neighs/atom = 173.97950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.78544168794, Press = -0.520154037603142
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17473.948   -17473.948   -17634.932   -17634.932    311.43429    311.43429    43607.157    43607.157   -12.013191   -12.013191 
   18000   -17471.363   -17471.363   -17628.034   -17628.034    303.09117    303.09117    43620.075    43620.075    -518.6156    -518.6156 
Loop time of 26.8173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.222 ns/day, 7.449 hours/ns, 37.289 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    | 26.45      | 26.45      | 26.45      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059448   | 0.059448   | 0.059448   |   0.0 |  0.22
Output  | 9.332e-05  | 9.332e-05  | 9.332e-05  |   0.0 |  0.00
Modify  | 0.26962    | 0.26962    | 0.26962    |   0.0 |  1.01
Other   |            | 0.03842    |            |       |  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:      695802.0 ave      695802 max      695802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695802
Ave neighs/atom = 173.95050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.813195005762, Press = 0.167404867593073
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17471.363   -17471.363   -17628.034   -17628.034    303.09117    303.09117    43620.075    43620.075    -518.6156    -518.6156 
   19000   -17466.331   -17466.331   -17630.864   -17630.864    318.30058    318.30058    43601.947    43601.947    302.68173    302.68173 
Loop time of 26.8698 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.464 hours/ns, 37.216 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    | 26.5       | 26.5       | 26.5       |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06021    | 0.06021    | 0.06021    |   0.0 |  0.22
Output  | 9.2198e-05 | 9.2198e-05 | 9.2198e-05 |   0.0 |  0.00
Modify  | 0.27145    | 0.27145    | 0.27145    |   0.0 |  1.01
Other   |            | 0.03847    |            |       |  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:      695230.0 ave      695230 max      695230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695230
Ave neighs/atom = 173.80750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.958422164543, Press = 0.465358408416171
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17466.331   -17466.331   -17630.864   -17630.864    318.30058    318.30058    43601.947    43601.947    302.68173    302.68173 
   20000   -17471.997   -17471.997   -17632.941   -17632.941    311.35602    311.35602    43628.118    43628.118   -670.27097   -670.27097 
Loop time of 26.9654 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.204 ns/day, 7.490 hours/ns, 37.085 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    | 26.591     | 26.591     | 26.591     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06023    | 0.06023    | 0.06023    |   0.0 |  0.22
Output  | 8.7208e-05 | 8.7208e-05 | 8.7208e-05 |   0.0 |  0.00
Modify  | 0.27576    | 0.27576    | 0.27576    |   0.0 |  1.02
Other   |            | 0.03834    |            |       |  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:      695300.0 ave      695300 max      695300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695300
Ave neighs/atom = 173.82500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.080364950646, Press = -1.28570472885566
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17471.997   -17471.997   -17632.941   -17632.941    311.35602    311.35602    43628.118    43628.118   -670.27097   -670.27097 
   21000   -17465.768   -17465.768   -17629.203   -17629.203    316.17583    316.17583    43601.588    43601.588    313.31702    313.31702 
Loop time of 26.8744 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.215 ns/day, 7.465 hours/ns, 37.210 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    | 26.503     | 26.503     | 26.503     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05984    | 0.05984    | 0.05984    |   0.0 |  0.22
Output  | 6.9234e-05 | 6.9234e-05 | 6.9234e-05 |   0.0 |  0.00
Modify  | 0.27377    | 0.27377    | 0.27377    |   0.0 |  1.02
Other   |            | 0.03801    |            |       |  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:      695252.0 ave      695252 max      695252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695252
Ave neighs/atom = 173.81300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.172281728236, Press = 1.54156794662161
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17465.768   -17465.768   -17629.203   -17629.203    316.17583    316.17583    43601.588    43601.588    313.31702    313.31702 
   22000   -17467.082   -17467.082   -17627.754   -17627.754      310.832      310.832    43588.727    43588.727    724.86226    724.86226 
Loop time of 26.8619 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.216 ns/day, 7.462 hours/ns, 37.227 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    | 26.491     | 26.491     | 26.491     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05965    | 0.05965    | 0.05965    |   0.0 |  0.22
Output  | 9.2827e-05 | 9.2827e-05 | 9.2827e-05 |   0.0 |  0.00
Modify  | 0.27368    | 0.27368    | 0.27368    |   0.0 |  1.02
Other   |            | 0.03793    |            |       |  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:      695288.0 ave      695288 max      695288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695288
Ave neighs/atom = 173.82200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158895171958, Press = -1.8857496354448
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17467.082   -17467.082   -17627.754   -17627.754      310.832      310.832    43588.727    43588.727    724.86226    724.86226 
   23000   -17474.165   -17474.165   -17633.395   -17633.395    308.04156    308.04156    43665.421    43665.421   -2334.5463   -2334.5463 
Loop time of 26.8908 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.213 ns/day, 7.470 hours/ns, 37.187 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    | 26.519     | 26.519     | 26.519     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059854   | 0.059854   | 0.059854   |   0.0 |  0.22
Output  | 6.8922e-05 | 6.8922e-05 | 6.8922e-05 |   0.0 |  0.00
Modify  | 0.27389    | 0.27389    | 0.27389    |   0.0 |  1.02
Other   |            | 0.03805    |            |       |  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:      695354.0 ave      695354 max      695354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695354
Ave neighs/atom = 173.83850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.092021535973, Press = -0.462378469362191
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17474.165   -17474.165   -17633.395   -17633.395    308.04156    308.04156    43665.421    43665.421   -2334.5463   -2334.5463 
   24000   -17469.767   -17469.767   -17631.536   -17631.536    312.95431    312.95431    43560.728    43560.728    1880.8557    1880.8557 
Loop time of 26.8542 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.217 ns/day, 7.459 hours/ns, 37.238 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    | 26.482     | 26.482     | 26.482     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059868   | 0.059868   | 0.059868   |   0.0 |  0.22
Output  | 8.9632e-05 | 8.9632e-05 | 8.9632e-05 |   0.0 |  0.00
Modify  | 0.27408    | 0.27408    | 0.27408    |   0.0 |  1.02
Other   |            | 0.03821    |            |       |  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:      694208.0 ave      694208 max      694208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694208
Ave neighs/atom = 173.55200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.038118615193, Press = 3.35714745536554
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17469.767   -17469.767   -17631.536   -17631.536    312.95431    312.95431    43560.728    43560.728    1880.8557    1880.8557 
   25000   -17471.396   -17471.396   -17633.443   -17633.443    313.49157    313.49157    43615.219    43615.219   -232.53666   -232.53666 
Loop time of 26.8872 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.213 ns/day, 7.469 hours/ns, 37.192 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    | 26.515     | 26.515     | 26.515     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059883   | 0.059883   | 0.059883   |   0.0 |  0.22
Output  | 6.9404e-05 | 6.9404e-05 | 6.9404e-05 |   0.0 |  0.00
Modify  | 0.27413    | 0.27413    | 0.27413    |   0.0 |  1.02
Other   |            | 0.03815    |            |       |  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:      695650.0 ave      695650 max      695650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695650
Ave neighs/atom = 173.91250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.933036419139, Press = -1.34128697905846
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17471.396   -17471.396   -17633.443   -17633.443    313.49157    313.49157    43615.219    43615.219   -232.53666   -232.53666 
   26000    -17472.24    -17472.24   -17630.578   -17630.578    306.31409    306.31409    43613.741    43613.741   -259.79444   -259.79444 
Loop time of 26.8782 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.214 ns/day, 7.466 hours/ns, 37.205 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    | 26.507     | 26.507     | 26.507     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059775   | 0.059775   | 0.059775   |   0.0 |  0.22
Output  | 6.9863e-05 | 6.9863e-05 | 6.9863e-05 |   0.0 |  0.00
Modify  | 0.2736     | 0.2736     | 0.2736     |   0.0 |  1.02
Other   |            | 0.03796    |            |       |  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:      695460.0 ave      695460 max      695460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695460
Ave neighs/atom = 173.86500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.929026329318, Press = 0.205932646717013
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17472.24    -17472.24   -17630.578   -17630.578    306.31409    306.31409    43613.741    43613.741   -259.79444   -259.79444 
   27000   -17467.618   -17467.618   -17631.406   -17631.406    316.86002    316.86002    43611.392    43611.392   -71.401351   -71.401351 
Loop time of 26.853 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.218 ns/day, 7.459 hours/ns, 37.240 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    | 26.479     | 26.479     | 26.479     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059669   | 0.059669   | 0.059669   |   0.0 |  0.22
Output  | 7.0397e-05 | 7.0397e-05 | 7.0397e-05 |   0.0 |  0.00
Modify  | 0.27524    | 0.27524    | 0.27524    |   0.0 |  1.02
Other   |            | 0.03888    |            |       |  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:      694934.0 ave      694934 max      694934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694934
Ave neighs/atom = 173.73350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43609.5295225456

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0