# 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 2.8846026957035074*${_u_distance}
variable latticeconst_converted equal 2.8846026957035074*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88460269570351
Lattice spacing in x,y,z = 2.8846027 2.8846027 2.8846027
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 (28.846027 28.846027 28.846027)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.846027 28.846027 28.846027)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 24002.5849319757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*1*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 24002.5849319757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 24002.5849319757 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_036303866285_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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8111.7268   -8111.7268   -8187.4741   -8187.4741       293.15       293.15    24002.585    24002.585    3370.7321    3370.7321 
    1000   -8029.6155   -8029.6155   -8106.9708   -8106.9708    299.37306    299.37306    23906.985    23906.985    787.33743    787.33743 
Loop time of 29.699 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.909 ns/day, 8.250 hours/ns, 33.671 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    | 29.117     | 29.117     | 29.117     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13415    | 0.13415    | 0.13415    |   0.0 |  0.45
Output  | 0.00019414 | 0.00019414 | 0.00019414 |   0.0 |  0.00
Modify  | 0.38118    | 0.38118    | 0.38118    |   0.0 |  1.28
Other   |            | 0.06665    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8029.6155   -8029.6155   -8106.9708   -8106.9708    299.37306    299.37306    23906.985    23906.985    787.33743    787.33743 
    2000    -8031.514    -8031.514   -8108.9485   -8108.9485    299.67982    299.67982     23885.06     23885.06    2551.1972    2551.1972 
Loop time of 28.874 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.633 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    | 28.331     | 28.331     | 28.331     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.44
Output  | 0.00023356 | 0.00023356 | 0.00023356 |   0.0 |  0.00
Modify  | 0.35217    | 0.35217    | 0.35217    |   0.0 |  1.22
Other   |            | 0.06432    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335880.0 ave      335880 max      335880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335880
Ave neighs/atom = 167.94000
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8031.514    -8031.514   -8108.9485   -8108.9485    299.67982    299.67982     23885.06     23885.06    2551.1972    2551.1972 
    3000   -8031.5461   -8031.5461   -8108.8096   -8108.8096    299.01751    299.01751    23885.661    23885.661    2094.8443    2094.8443 
Loop time of 29.2994 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.139 hours/ns, 34.130 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    | 28.748     | 28.748     | 28.748     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12792    | 0.12792    | 0.12792    |   0.0 |  0.44
Output  | 0.00019162 | 0.00019162 | 0.00019162 |   0.0 |  0.00
Modify  | 0.35806    | 0.35806    | 0.35806    |   0.0 |  1.22
Other   |            | 0.06526    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335878.0 ave      335878 max      335878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335878
Ave neighs/atom = 167.93900
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8031.5461   -8031.5461   -8108.8096   -8108.8096    299.01751    299.01751    23885.661    23885.661    2094.8443    2094.8443 
    4000   -8030.2335   -8030.2335   -8108.2434   -8108.2434    301.90624    301.90624    23912.625    23912.625    491.66588    491.66588 
Loop time of 28.8759 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 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    | 28.33      | 28.33      | 28.33      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12691    | 0.12691    | 0.12691    |   0.0 |  0.44
Output  | 0.00022086 | 0.00022086 | 0.00022086 |   0.0 |  0.00
Modify  | 0.35297    | 0.35297    | 0.35297    |   0.0 |  1.22
Other   |            | 0.06536    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335916.0 ave      335916 max      335916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335916
Ave neighs/atom = 167.95800
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8030.2335   -8030.2335   -8108.2434   -8108.2434    301.90624    301.90624    23912.625    23912.625    491.66588    491.66588 
    5000   -8032.6568   -8032.6568   -8108.6024   -8108.6024    293.91749    293.91749     23919.97     23919.97   -500.30706   -500.30706 
Loop time of 29.1909 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.960 ns/day, 8.109 hours/ns, 34.257 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    | 28.645     | 28.645     | 28.645     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12662    | 0.12662    | 0.12662    |   0.0 |  0.43
Output  | 0.00019952 | 0.00019952 | 0.00019952 |   0.0 |  0.00
Modify  | 0.35467    | 0.35467    | 0.35467    |   0.0 |  1.22
Other   |            | 0.06454    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335882.0 ave      335882 max      335882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335882
Ave neighs/atom = 167.94100
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 = 293.687068098367, Press = 15.490427298546
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8032.6568   -8032.6568   -8108.6024   -8108.6024    293.91749    293.91749     23919.97     23919.97   -500.30706   -500.30706 
    6000   -8030.9438   -8030.9438   -8105.4862   -8105.4862    288.48686    288.48686    23908.901    23908.901    645.85606    645.85606 
Loop time of 30.0762 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.873 ns/day, 8.354 hours/ns, 33.249 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    | 29.49      | 29.49      | 29.49      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13231    | 0.13231    | 0.13231    |   0.0 |  0.44
Output  | 0.00018718 | 0.00018718 | 0.00018718 |   0.0 |  0.00
Modify  | 0.38796    | 0.38796    | 0.38796    |   0.0 |  1.29
Other   |            | 0.06538    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335896.0 ave      335896 max      335896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335896
Ave neighs/atom = 167.94800
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 = 292.130688967633, Press = -31.6597765505523
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8030.9438   -8030.9438   -8105.4862   -8105.4862    288.48686    288.48686    23908.901    23908.901    645.85606    645.85606 
    7000   -8034.6725   -8034.6725   -8110.4386   -8110.4386    293.22278    293.22278    23899.637    23899.637    1288.7999    1288.7999 
Loop time of 29.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.946 ns/day, 8.146 hours/ns, 34.101 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    | 28.757     | 28.757     | 28.757     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.128      | 0.128      | 0.128      |   0.0 |  0.44
Output  | 0.00015314 | 0.00015314 | 0.00015314 |   0.0 |  0.00
Modify  | 0.37511    | 0.37511    | 0.37511    |   0.0 |  1.28
Other   |            | 0.06428    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335898.0 ave      335898 max      335898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335898
Ave neighs/atom = 167.94900
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 = 292.085656850402, Press = 5.77544649296752
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8034.6725   -8034.6725   -8110.4386   -8110.4386    293.22278    293.22278    23899.637    23899.637    1288.7999    1288.7999 
    8000   -8030.6757   -8030.6757   -8105.7877   -8105.7877    290.69125    290.69125    23942.705    23942.705   -2826.5942   -2826.5942 
Loop time of 28.9991 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.979 ns/day, 8.055 hours/ns, 34.484 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    | 28.438     | 28.438     | 28.438     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.43
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.37129    | 0.37129    | 0.37129    |   0.0 |  1.28
Other   |            | 0.06425    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335908.0 ave      335908 max      335908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335908
Ave neighs/atom = 167.95400
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 = 291.823001286433, Press = 15.8476814422205
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8030.6757   -8030.6757   -8105.7877   -8105.7877    290.69125    290.69125    23942.705    23942.705   -2826.5942   -2826.5942 
    9000   -8034.5119   -8034.5119   -8108.6678   -8108.6678     286.9912     286.9912    23921.569    23921.569    -912.8037    -912.8037 
Loop time of 29.3488 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.944 ns/day, 8.152 hours/ns, 34.073 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    | 28.776     | 28.776     | 28.776     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12842    | 0.12842    | 0.12842    |   0.0 |  0.44
Output  | 0.00015338 | 0.00015338 | 0.00015338 |   0.0 |  0.00
Modify  | 0.37835    | 0.37835    | 0.37835    |   0.0 |  1.29
Other   |            | 0.06542    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335850.0 ave      335850 max      335850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335850
Ave neighs/atom = 167.92500
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 = 291.68356390665, Press = -9.10887378823134
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8034.5119   -8034.5119   -8108.6678   -8108.6678     286.9912     286.9912    23921.569    23921.569    -912.8037    -912.8037 
   10000   -8029.4046   -8029.4046   -8105.5143   -8105.5143    294.55238    294.55238    23883.003    23883.003    3049.8333    3049.8333 
Loop time of 28.9909 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.494 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    | 28.426     | 28.426     | 28.426     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12693    | 0.12693    | 0.12693    |   0.0 |  0.44
Output  | 0.0002185  | 0.0002185  | 0.0002185  |   0.0 |  0.00
Modify  | 0.37223    | 0.37223    | 0.37223    |   0.0 |  1.28
Other   |            | 0.06517    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335908.0 ave      335908 max      335908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335908
Ave neighs/atom = 167.95400
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 = 291.887584956697, Press = 1.49205841384408
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8029.4046   -8029.4046   -8105.5143   -8105.5143    294.55238    294.55238    23883.003    23883.003    3049.8333    3049.8333 
   11000   -8031.9251   -8031.9251   -8106.2125   -8106.2125    287.49984    287.49984    23911.268    23911.268    285.85464    285.85464 
Loop time of 28.9986 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.979 ns/day, 8.055 hours/ns, 34.484 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    | 28.434     | 28.434     | 28.434     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12665    | 0.12665    | 0.12665    |   0.0 |  0.44
Output  | 0.00015763 | 0.00015763 | 0.00015763 |   0.0 |  0.00
Modify  | 0.37263    | 0.37263    | 0.37263    |   0.0 |  1.28
Other   |            | 0.06551    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335940.0 ave      335940 max      335940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335940
Ave neighs/atom = 167.97000
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 = 292.101301834666, Press = 13.2964024707143
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8031.9251   -8031.9251   -8106.2125   -8106.2125    287.49984    287.49984    23911.268    23911.268    285.85464    285.85464 
   12000   -8028.2957   -8028.2957   -8104.8849   -8104.8849     296.4084     296.4084    23932.858    23932.858    -2213.409    -2213.409 
Loop time of 29.0848 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.971 ns/day, 8.079 hours/ns, 34.382 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    | 28.517     | 28.517     | 28.517     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12702    | 0.12702    | 0.12702    |   0.0 |  0.44
Output  | 0.00018989 | 0.00018989 | 0.00018989 |   0.0 |  0.00
Modify  | 0.37546    | 0.37546    | 0.37546    |   0.0 |  1.29
Other   |            | 0.06518    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335870.0 ave      335870 max      335870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335870
Ave neighs/atom = 167.93500
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 = 292.291409542233, Press = 4.27297839526893
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8028.2957   -8028.2957   -8104.8849   -8104.8849     296.4084     296.4084    23932.858    23932.858    -2213.409    -2213.409 
   13000   -8033.8097   -8033.8097   -8108.7894   -8108.7894    290.17936    290.17936    23924.218    23924.218   -887.95164   -887.95164 
Loop time of 29.245 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.954 ns/day, 8.124 hours/ns, 34.194 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    | 28.674     | 28.674     | 28.674     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12789    | 0.12789    | 0.12789    |   0.0 |  0.44
Output  | 0.00015499 | 0.00015499 | 0.00015499 |   0.0 |  0.00
Modify  | 0.37761    | 0.37761    | 0.37761    |   0.0 |  1.29
Other   |            | 0.0654     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335846.0 ave      335846 max      335846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335846
Ave neighs/atom = 167.92300
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 = 292.437160550182, Press = -2.56671395280463
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8033.8097   -8033.8097   -8108.7894   -8108.7894    290.17936    290.17936    23924.218    23924.218   -887.95164   -887.95164 
   14000   -8029.3166   -8029.3166   -8106.5018   -8106.5018    298.71447    298.71447    23883.709    23883.709    2617.4369    2617.4369 
Loop time of 28.9962 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.980 ns/day, 8.054 hours/ns, 34.487 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    | 28.433     | 28.433     | 28.433     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12666    | 0.12666    | 0.12666    |   0.0 |  0.44
Output  | 0.00019145 | 0.00019145 | 0.00019145 |   0.0 |  0.00
Modify  | 0.37113    | 0.37113    | 0.37113    |   0.0 |  1.28
Other   |            | 0.06534    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335862.0 ave      335862 max      335862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335862
Ave neighs/atom = 167.93100
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 = 292.296516009767, Press = 8.19860929378185
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8029.3166   -8029.3166   -8106.5018   -8106.5018    298.71447    298.71447    23883.709    23883.709    2617.4369    2617.4369 
   15000   -8034.2728   -8034.2728   -8109.8708   -8109.8708    292.57211    292.57211    23887.467    23887.467    2840.9464    2840.9464 
Loop time of 29.4956 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.929 ns/day, 8.193 hours/ns, 33.903 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    | 28.92      | 28.92      | 28.92      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12876    | 0.12876    | 0.12876    |   0.0 |  0.44
Output  | 0.00015521 | 0.00015521 | 0.00015521 |   0.0 |  0.00
Modify  | 0.38212    | 0.38212    | 0.38212    |   0.0 |  1.30
Other   |            | 0.06474    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335882.0 ave      335882 max      335882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335882
Ave neighs/atom = 167.94100
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 = 292.260722180355, Press = -0.616764067243839
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8034.2728   -8034.2728   -8109.8708   -8109.8708    292.57211    292.57211    23887.467    23887.467    2840.9464    2840.9464 
   16000   -8031.6163   -8031.6163    -8108.088    -8108.088    295.95361    295.95361    23876.055    23876.055    3055.4343    3055.4343 
Loop time of 28.9588 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.984 ns/day, 8.044 hours/ns, 34.532 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    | 28.396     | 28.396     | 28.396     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12669    | 0.12669    | 0.12669    |   0.0 |  0.44
Output  | 0.0001551  | 0.0001551  | 0.0001551  |   0.0 |  0.00
Modify  | 0.3716     | 0.3716     | 0.3716     |   0.0 |  1.28
Other   |            | 0.06477    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335918.0 ave      335918 max      335918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335918
Ave neighs/atom = 167.95900
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 = 292.399481638747, Press = 4.92564459215463
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8031.6163   -8031.6163    -8108.088    -8108.088    295.95361    295.95361    23876.055    23876.055    3055.4343    3055.4343 
   17000   -8028.9196   -8028.9196   -8104.9932   -8104.9932    294.41257    294.41257    23925.926    23925.926   -1151.5524   -1151.5524 
Loop time of 29.1761 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.961 ns/day, 8.104 hours/ns, 34.275 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    | 28.604     | 28.604     | 28.604     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12842    | 0.12842    | 0.12842    |   0.0 |  0.44
Output  | 0.00015271 | 0.00015271 | 0.00015271 |   0.0 |  0.00
Modify  | 0.37887    | 0.37887    | 0.37887    |   0.0 |  1.30
Other   |            | 0.06483    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335886.0 ave      335886 max      335886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335886
Ave neighs/atom = 167.94300
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 = 292.612479573771, Press = 4.85511975821938
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8028.9196   -8028.9196   -8104.9932   -8104.9932    294.41257    294.41257    23925.926    23925.926   -1151.5524   -1151.5524 
   18000   -8032.2516   -8032.2516   -8107.7277   -8107.7277    292.10007    292.10007    23946.904    23946.904   -2811.2526   -2811.2526 
Loop time of 29.5671 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.922 ns/day, 8.213 hours/ns, 33.821 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    | 28.99      | 28.99      | 28.99      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12993    | 0.12993    | 0.12993    |   0.0 |  0.44
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.38251    | 0.38251    | 0.38251    |   0.0 |  1.29
Other   |            | 0.06453    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335874.0 ave      335874 max      335874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335874
Ave neighs/atom = 167.93700
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 = 292.786907990905, Press = 3.2671836775289
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8032.2516   -8032.2516   -8107.7277   -8107.7277    292.10007    292.10007    23946.904    23946.904   -2811.2526   -2811.2526 
   19000   -8028.0651   -8028.0651    -8106.233    -8106.233    302.51752    302.51752    23940.748    23940.748     -2237.81     -2237.81 
Loop time of 29.3819 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.941 ns/day, 8.162 hours/ns, 34.035 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    | 28.808     | 28.808     | 28.808     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12952    | 0.12952    | 0.12952    |   0.0 |  0.44
Output  | 0.00016188 | 0.00016188 | 0.00016188 |   0.0 |  0.00
Modify  | 0.37878    | 0.37878    | 0.37878    |   0.0 |  1.29
Other   |            | 0.06515    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335892.0 ave      335892 max      335892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335892
Ave neighs/atom = 167.94600
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 = 292.924125630185, Press = -3.42877225026327
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8028.0651   -8028.0651    -8106.233    -8106.233    302.51752    302.51752    23940.748    23940.748     -2237.81     -2237.81 
   20000   -8032.3835   -8032.3835   -8109.4959   -8109.4959    298.43328    298.43328    23886.254    23886.254     2723.547     2723.547 
Loop time of 28.9817 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.981 ns/day, 8.050 hours/ns, 34.505 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    | 28.419     | 28.419     | 28.419     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12619    | 0.12619    | 0.12619    |   0.0 |  0.44
Output  | 0.00019459 | 0.00019459 | 0.00019459 |   0.0 |  0.00
Modify  | 0.37151    | 0.37151    | 0.37151    |   0.0 |  1.28
Other   |            | 0.06509    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335890.0 ave      335890 max      335890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335890
Ave neighs/atom = 167.94500
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 = 292.952381462554, Press = -4.98521759544701
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8032.3835   -8032.3835   -8109.4959   -8109.4959    298.43328    298.43328    23886.254    23886.254     2723.547     2723.547 
   21000   -8035.1858   -8035.1858   -8108.8269   -8108.8269     284.9989     284.9989    23896.691    23896.691    735.43816    735.43816 
Loop time of 29.0482 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.974 ns/day, 8.069 hours/ns, 34.426 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    | 28.493     | 28.493     | 28.493     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.43
Output  | 0.00018731 | 0.00018731 | 0.00018731 |   0.0 |  0.00
Modify  | 0.36449    | 0.36449    | 0.36449    |   0.0 |  1.25
Other   |            | 0.06453    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335894.0 ave      335894 max      335894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335894
Ave neighs/atom = 167.94700
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 = 292.956808141112, Press = 2.44056324592431
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8035.1858   -8035.1858   -8108.8269   -8108.8269     284.9989     284.9989    23896.691    23896.691    735.43816    735.43816 
   22000   -8030.8027   -8030.8027   -8105.8172   -8105.8172    290.31394    290.31394    23914.973    23914.973   -226.22922   -226.22922 
Loop time of 29.2421 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.955 ns/day, 8.123 hours/ns, 34.197 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    | 28.672     | 28.672     | 28.672     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12897    | 0.12897    | 0.12897    |   0.0 |  0.44
Output  | 0.00015901 | 0.00015901 | 0.00015901 |   0.0 |  0.00
Modify  | 0.37586    | 0.37586    | 0.37586    |   0.0 |  1.29
Other   |            | 0.06481    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335894.0 ave      335894 max      335894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335894
Ave neighs/atom = 167.94700
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 = 292.827173338283, Press = 2.11466557938879
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8030.8027   -8030.8027   -8105.8172   -8105.8172    290.31394    290.31394    23914.973    23914.973   -226.22922   -226.22922 
   23000   -8035.5755   -8035.5755    -8107.604    -8107.604    278.75761    278.75761    23901.551    23901.551     1698.627     1698.627 
Loop time of 28.748 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.005 ns/day, 7.986 hours/ns, 34.785 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    | 28.188     | 28.188     | 28.188     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12623    | 0.12623    | 0.12623    |   0.0 |  0.44
Output  | 0.00015187 | 0.00015187 | 0.00015187 |   0.0 |  0.00
Modify  | 0.36936    | 0.36936    | 0.36936    |   0.0 |  1.28
Other   |            | 0.06468    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335892.0 ave      335892 max      335892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335892
Ave neighs/atom = 167.94600
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 = 292.733323604405, Press = 0.741827892910004
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8035.5755   -8035.5755    -8107.604    -8107.604    278.75761    278.75761    23901.551    23901.551     1698.627     1698.627 
   24000   -8029.9557   -8029.9557   -8107.1893   -8107.1893    298.90222    298.90222    23901.384    23901.384    1085.8749    1085.8749 
Loop time of 28.9923 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.492 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    | 28.426     | 28.426     | 28.426     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12798    | 0.12798    | 0.12798    |   0.0 |  0.44
Output  | 0.000157   | 0.000157   | 0.000157   |   0.0 |  0.00
Modify  | 0.37297    | 0.37297    | 0.37297    |   0.0 |  1.29
Other   |            | 0.06473    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335866.0 ave      335866 max      335866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335866
Ave neighs/atom = 167.93300
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 = 292.683373557581, Press = -1.69992199153463
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8029.9557   -8029.9557   -8107.1893   -8107.1893    298.90222    298.90222    23901.384    23901.384    1085.8749    1085.8749 
   25000   -8031.5606   -8031.5606   -8108.3418   -8108.3418    297.15086    297.15086    23860.216    23860.216    4971.1806    4971.1806 
Loop time of 28.5679 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.024 ns/day, 7.936 hours/ns, 35.004 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    | 28.016     | 28.016     | 28.016     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12456    | 0.12456    | 0.12456    |   0.0 |  0.44
Output  | 0.00015758 | 0.00015758 | 0.00015758 |   0.0 |  0.00
Modify  | 0.36373    | 0.36373    | 0.36373    |   0.0 |  1.27
Other   |            | 0.06365    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335870.0 ave      335870 max      335870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335870
Ave neighs/atom = 167.93500
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 = 292.730360781432, Press = 4.09257604275963
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8031.5606   -8031.5606   -8108.3418   -8108.3418    297.15086    297.15086    23860.216    23860.216    4971.1806    4971.1806 
   26000   -8027.7006   -8027.7006   -8103.9021   -8103.9021    294.90765    294.90765    23902.412    23902.412    1216.0129    1216.0129 
Loop time of 29.3604 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.943 ns/day, 8.156 hours/ns, 34.060 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    | 28.79      | 28.79      | 28.79      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12812    | 0.12812    | 0.12812    |   0.0 |  0.44
Output  | 0.00039057 | 0.00039057 | 0.00039057 |   0.0 |  0.00
Modify  | 0.37774    | 0.37774    | 0.37774    |   0.0 |  1.29
Other   |            | 0.06454    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335898.0 ave      335898 max      335898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335898
Ave neighs/atom = 167.94900
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 = 292.836618450453, Press = 3.63455731218732
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8027.7006   -8027.7006   -8103.9021   -8103.9021    294.90765    294.90765    23902.412    23902.412    1216.0129    1216.0129 
   27000    -8032.657    -8032.657   -8107.9629   -8107.9629    291.44166    291.44166    23929.779    23929.779   -2088.1542   -2088.1542 
Loop time of 28.5545 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.026 ns/day, 7.932 hours/ns, 35.021 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    | 28.002     | 28.002     | 28.002     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12524    | 0.12524    | 0.12524    |   0.0 |  0.44
Output  | 0.00015416 | 0.00015416 | 0.00015416 |   0.0 |  0.00
Modify  | 0.36305    | 0.36305    | 0.36305    |   0.0 |  1.27
Other   |            | 0.0643     |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335874.0 ave      335874 max      335874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335874
Ave neighs/atom = 167.93700
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 = 292.937657364468, Press = 3.10664493924302
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -8032.657    -8032.657   -8107.9629   -8107.9629    291.44166    291.44166    23929.779    23929.779   -2088.1542   -2088.1542 
   28000   -8032.9698   -8032.9698   -8107.9029   -8107.9029    289.99885    289.99885    23924.917    23924.917   -1125.5573   -1125.5573 
Loop time of 28.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.986 ns/day, 8.037 hours/ns, 34.563 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    | 28.371     | 28.371     | 28.371     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12613    | 0.12613    | 0.12613    |   0.0 |  0.44
Output  | 0.00015026 | 0.00015026 | 0.00015026 |   0.0 |  0.00
Modify  | 0.37092    | 0.37092    | 0.37092    |   0.0 |  1.28
Other   |            | 0.06452    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335856.0 ave      335856 max      335856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335856
Ave neighs/atom = 167.92800
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 = 292.991153662822, Press = 0.846704483014713
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8032.9698   -8032.9698   -8107.9029   -8107.9029    289.99885    289.99885    23924.917    23924.917   -1125.5573   -1125.5573 
   29000    -8032.391    -8032.391   -8106.2365   -8106.2365    285.78947    285.78947    23937.869    23937.869   -2511.3548   -2511.3548 
Loop time of 29.2956 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.138 hours/ns, 34.135 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    | 28.725     | 28.725     | 28.725     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12807    | 0.12807    | 0.12807    |   0.0 |  0.44
Output  | 0.00014946 | 0.00014946 | 0.00014946 |   0.0 |  0.00
Modify  | 0.37773    | 0.37773    | 0.37773    |   0.0 |  1.29
Other   |            | 0.06507    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335838.0 ave      335838 max      335838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335838
Ave neighs/atom = 167.91900
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 = 292.873425136189, Press = -0.651226169839059
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -8032.391    -8032.391   -8106.2365   -8106.2365    285.78947    285.78947    23937.869    23937.869   -2511.3548   -2511.3548 
   30000   -8030.0379   -8030.0379   -8106.6192   -8106.6192    296.37728    296.37728    23912.059    23912.059     2.570907     2.570907 
Loop time of 28.5459 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.027 ns/day, 7.929 hours/ns, 35.031 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    | 27.992     | 27.992     | 27.992     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12448    | 0.12448    | 0.12448    |   0.0 |  0.44
Output  | 0.00015197 | 0.00015197 | 0.00015197 |   0.0 |  0.00
Modify  | 0.36425    | 0.36425    | 0.36425    |   0.0 |  1.28
Other   |            | 0.06464    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335830.0 ave      335830 max      335830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335830
Ave neighs/atom = 167.91500
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 = 292.917174066277, Press = -1.73627672796006
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8030.0379   -8030.0379   -8106.6192   -8106.6192    296.37728    296.37728    23912.059    23912.059     2.570907     2.570907 
   31000   -8031.9602   -8031.9602   -8106.7294   -8106.7294    289.36455    289.36455    23885.047    23885.047     3240.451     3240.451 
Loop time of 28.7007 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.010 ns/day, 7.972 hours/ns, 34.842 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    | 28.145     | 28.145     | 28.145     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12579    | 0.12579    | 0.12579    |   0.0 |  0.44
Output  | 0.00015411 | 0.00015411 | 0.00015411 |   0.0 |  0.00
Modify  | 0.36509    | 0.36509    | 0.36509    |   0.0 |  1.27
Other   |            | 0.06458    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335904.0 ave      335904 max      335904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335904
Ave neighs/atom = 167.95200
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 = 292.973452015986, Press = -0.351795721541371
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8031.9602   -8031.9602   -8106.7294   -8106.7294    289.36455    289.36455    23885.047    23885.047     3240.451     3240.451 
   32000   -8029.3676   -8029.3676   -8106.5231   -8106.5231    298.59946    298.59946    23889.402    23889.402    2330.9304    2330.9304 
Loop time of 29.0146 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.978 ns/day, 8.060 hours/ns, 34.465 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    | 28.448     | 28.448     | 28.448     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12662    | 0.12662    | 0.12662    |   0.0 |  0.44
Output  | 0.00020359 | 0.00020359 | 0.00020359 |   0.0 |  0.00
Modify  | 0.37408    | 0.37408    | 0.37408    |   0.0 |  1.29
Other   |            | 0.06519    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335902.0 ave      335902 max      335902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335902
Ave neighs/atom = 167.95100
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 = 293.023480549066, Press = 4.45901544446301
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8029.3676   -8029.3676   -8106.5231   -8106.5231    298.59946    298.59946    23889.402    23889.402    2330.9304    2330.9304 
   33000   -8032.7565   -8032.7565   -8107.8301   -8107.8301     290.5425     290.5425    23925.952    23925.952   -1134.2484   -1134.2484 
Loop time of 28.6804 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.013 ns/day, 7.967 hours/ns, 34.867 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    | 28.122     | 28.122     | 28.122     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12574    | 0.12574    | 0.12574    |   0.0 |  0.44
Output  | 0.00019542 | 0.00019542 | 0.00019542 |   0.0 |  0.00
Modify  | 0.36791    | 0.36791    | 0.36791    |   0.0 |  1.28
Other   |            | 0.0642     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335910.0 ave      335910 max      335910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335910
Ave neighs/atom = 167.95500
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 = 292.997603544988, Press = 1.78745209260511
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8032.7565   -8032.7565   -8107.8301   -8107.8301     290.5425     290.5425    23925.952    23925.952   -1134.2484   -1134.2484 
   34000    -8032.395    -8032.395   -8108.4744   -8108.4744    294.43509    294.43509    23929.318    23929.318   -1781.9796   -1781.9796 
Loop time of 29.6407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.915 ns/day, 8.234 hours/ns, 33.737 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    | 29.062     | 29.062     | 29.062     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12947    | 0.12947    | 0.12947    |   0.0 |  0.44
Output  | 0.0002442  | 0.0002442  | 0.0002442  |   0.0 |  0.00
Modify  | 0.38318    | 0.38318    | 0.38318    |   0.0 |  1.29
Other   |            | 0.06538    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335882.0 ave      335882 max      335882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335882
Ave neighs/atom = 167.94100
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 = 292.969941854787, Press = -1.24009225269178
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -8032.395    -8032.395   -8108.4744   -8108.4744    294.43509    294.43509    23929.318    23929.318   -1781.9796   -1781.9796 
   35000   -8030.2293   -8030.2293   -8103.7245   -8103.7245    284.43388    284.43388    23884.593    23884.593    2240.2603    2240.2603 
Loop time of 28.6039 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.021 ns/day, 7.946 hours/ns, 34.960 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    | 28.05      | 28.05      | 28.05      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12567    | 0.12567    | 0.12567    |   0.0 |  0.44
Output  | 0.00015494 | 0.00015494 | 0.00015494 |   0.0 |  0.00
Modify  | 0.36314    | 0.36314    | 0.36314    |   0.0 |  1.27
Other   |            | 0.06471    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335840.0 ave      335840 max      335840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335840
Ave neighs/atom = 167.92000
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 = 292.891308673461, Press = 0.688867130668961
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8030.2293   -8030.2293   -8103.7245   -8103.7245    284.43388    284.43388    23884.593    23884.593    2240.2603    2240.2603 
   36000   -8032.7902   -8032.7902   -8107.2647   -8107.2647    288.22419    288.22419    23888.706    23888.706    2762.5159    2762.5159 
Loop time of 28.5821 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.023 ns/day, 7.939 hours/ns, 34.987 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    | 28.031     | 28.031     | 28.031     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12448    | 0.12448    | 0.12448    |   0.0 |  0.44
Output  | 0.00015571 | 0.00015571 | 0.00015571 |   0.0 |  0.00
Modify  | 0.36209    | 0.36209    | 0.36209    |   0.0 |  1.27
Other   |            | 0.0646     |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335844.0 ave      335844 max      335844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335844
Ave neighs/atom = 167.92200
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 = 292.859328110126, Press = 3.13129624428511
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8032.7902   -8032.7902   -8107.2647   -8107.2647    288.22419    288.22419    23888.706    23888.706    2762.5159    2762.5159 
   37000   -8031.5874   -8031.5874     -8106.56     -8106.56    290.15175    290.15175    23937.324    23937.324   -2220.1676   -2220.1676 
Loop time of 28.9721 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.982 ns/day, 8.048 hours/ns, 34.516 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    | 28.41      | 28.41      | 28.41      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12575    | 0.12575    | 0.12575    |   0.0 |  0.43
Output  | 0.00042101 | 0.00042101 | 0.00042101 |   0.0 |  0.00
Modify  | 0.37158    | 0.37158    | 0.37158    |   0.0 |  1.28
Other   |            | 0.06461    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335850.0 ave      335850 max      335850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335850
Ave neighs/atom = 167.92500
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 = 292.805823987779, Press = 0.137967211135517
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8031.5874   -8031.5874     -8106.56     -8106.56    290.15175    290.15175    23937.324    23937.324   -2220.1676   -2220.1676 
   38000   -8032.0393   -8032.0393    -8105.021    -8105.021    282.44691    282.44691    23922.375    23922.375   -713.57976   -713.57976 
Loop time of 28.7484 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.005 ns/day, 7.986 hours/ns, 34.785 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    | 28.189     | 28.189     | 28.189     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1261     | 0.1261     | 0.1261     |   0.0 |  0.44
Output  | 0.0001532  | 0.0001532  | 0.0001532  |   0.0 |  0.00
Modify  | 0.36786    | 0.36786    | 0.36786    |   0.0 |  1.28
Other   |            | 0.06499    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335888.0 ave      335888 max      335888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335888
Ave neighs/atom = 167.94400
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 = 292.838436196252, Press = 0.346743597601998
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8032.0393   -8032.0393    -8105.021    -8105.021    282.44691    282.44691    23922.375    23922.375   -713.57976   -713.57976 
   39000   -8031.0869   -8031.0869   -8105.9698   -8105.9698    289.80432    289.80432    23900.809    23900.809    1473.7689    1473.7689 
Loop time of 29.851 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.894 ns/day, 8.292 hours/ns, 33.500 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    | 29.267     | 29.267     | 29.267     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13209    | 0.13209    | 0.13209    |   0.0 |  0.44
Output  | 0.00015248 | 0.00015248 | 0.00015248 |   0.0 |  0.00
Modify  | 0.38648    | 0.38648    | 0.38648    |   0.0 |  1.29
Other   |            | 0.06486    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335826.0 ave      335826 max      335826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335826
Ave neighs/atom = 167.91300
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 = 292.813686653859, Press = -0.888181741109292
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8031.0869   -8031.0869   -8105.9698   -8105.9698    289.80432    289.80432    23900.809    23900.809    1473.7689    1473.7689 
   40000   -8033.4846   -8033.4846   -8108.5078   -8108.5078    290.34723    290.34723     23892.39     23892.39    2663.9684    2663.9684 
Loop time of 29.1987 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.959 ns/day, 8.111 hours/ns, 34.248 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    | 28.631     | 28.631     | 28.631     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12809    | 0.12809    | 0.12809    |   0.0 |  0.44
Output  | 0.00015532 | 0.00015532 | 0.00015532 |   0.0 |  0.00
Modify  | 0.37447    | 0.37447    | 0.37447    |   0.0 |  1.28
Other   |            | 0.06465    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335868.0 ave      335868 max      335868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335868
Ave neighs/atom = 167.93400
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 = 292.844753052063, Press = 3.71733148768026
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8033.4846   -8033.4846   -8108.5078   -8108.5078    290.34723    290.34723     23892.39     23892.39    2663.9684    2663.9684 
   41000   -8033.0267   -8033.0267    -8109.049    -8109.049    294.21406    294.21406    23927.583    23927.583    -618.0365    -618.0365 
Loop time of 28.5733 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.024 ns/day, 7.937 hours/ns, 34.998 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    | 28.019     | 28.019     | 28.019     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12465    | 0.12465    | 0.12465    |   0.0 |  0.44
Output  | 0.00021174 | 0.00021174 | 0.00021174 |   0.0 |  0.00
Modify  | 0.36518    | 0.36518    | 0.36518    |   0.0 |  1.28
Other   |            | 0.06467    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335886.0 ave      335886 max      335886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335886
Ave neighs/atom = 167.94300
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 = 292.796719592328, Press = 1.41879218718426
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8033.0267   -8033.0267    -8109.049    -8109.049    294.21406    294.21406    23927.583    23927.583    -618.0365    -618.0365 
   42000   -8031.6224   -8031.6224   -8107.4496   -8107.4496    293.45891    293.45891    23940.442    23940.442   -2903.5365   -2903.5365 
Loop time of 29.4657 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.932 ns/day, 8.185 hours/ns, 33.938 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    | 28.887     | 28.887     | 28.887     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12907    | 0.12907    | 0.12907    |   0.0 |  0.44
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.38464    | 0.38464    | 0.38464    |   0.0 |  1.31
Other   |            | 0.06519    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335898.0 ave      335898 max      335898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335898
Ave neighs/atom = 167.94900
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 = 292.797354330632, Press = 0.771341641002405
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8031.6224   -8031.6224   -8107.4496   -8107.4496    293.45891    293.45891    23940.442    23940.442   -2903.5365   -2903.5365 
   43000   -8030.9634   -8030.9634   -8106.5708   -8106.5708     292.6086     292.6086    23928.625    23928.625   -2234.6188   -2234.6188 
Loop time of 29.1608 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.963 ns/day, 8.100 hours/ns, 34.293 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    | 28.6       | 28.6       | 28.6       |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12653    | 0.12653    | 0.12653    |   0.0 |  0.43
Output  | 0.0001533  | 0.0001533  | 0.0001533  |   0.0 |  0.00
Modify  | 0.36959    | 0.36959    | 0.36959    |   0.0 |  1.27
Other   |            | 0.06422    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335836.0 ave      335836 max      335836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335836
Ave neighs/atom = 167.91800
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 = 292.740074591823, Press = -1.42729167458564
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8030.9634   -8030.9634   -8106.5708   -8106.5708     292.6086     292.6086    23928.625    23928.625   -2234.6188   -2234.6188 
   44000   -8032.2272   -8032.2272   -8106.5062   -8106.5062     287.4674     287.4674    23873.716    23873.716    3425.5007    3425.5007 
Loop time of 28.8855 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.991 ns/day, 8.024 hours/ns, 34.619 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    | 28.322     | 28.322     | 28.322     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12717    | 0.12717    | 0.12717    |   0.0 |  0.44
Output  | 0.00019377 | 0.00019377 | 0.00019377 |   0.0 |  0.00
Modify  | 0.372      | 0.372      | 0.372      |   0.0 |  1.29
Other   |            | 0.06457    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335844.0 ave      335844 max      335844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335844
Ave neighs/atom = 167.92200
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 = 292.750268602639, Press = 0.0321345608782875
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8032.2272   -8032.2272   -8106.5062   -8106.5062     287.4674     287.4674    23873.716    23873.716    3425.5007    3425.5007 
   45000   -8029.5503   -8029.5503   -8106.5962   -8106.5962    298.17535    298.17535    23931.175    23931.175   -1580.9835   -1580.9835 
Loop time of 28.5628 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.025 ns/day, 7.934 hours/ns, 35.011 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    | 28.009     | 28.009     | 28.009     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12432    | 0.12432    | 0.12432    |   0.0 |  0.44
Output  | 0.00015486 | 0.00015486 | 0.00015486 |   0.0 |  0.00
Modify  | 0.36515    | 0.36515    | 0.36515    |   0.0 |  1.28
Other   |            | 0.06461    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335878.0 ave      335878 max      335878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335878
Ave neighs/atom = 167.93900
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 = 292.772257720828, Press = 2.35136095355363
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8029.5503   -8029.5503   -8106.5962   -8106.5962    298.17535    298.17535    23931.175    23931.175   -1580.9835   -1580.9835 
   46000   -8032.1333   -8032.1333   -8105.7369   -8105.7369     284.8536     284.8536    23927.046    23927.046   -1763.2751   -1763.2751 
Loop time of 28.4962 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.032 ns/day, 7.916 hours/ns, 35.092 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    | 27.944     | 27.944     | 27.944     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12514    | 0.12514    | 0.12514    |   0.0 |  0.44
Output  | 0.00014977 | 0.00014977 | 0.00014977 |   0.0 |  0.00
Modify  | 0.3623     | 0.3623     | 0.3623     |   0.0 |  1.27
Other   |            | 0.06422    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335836.0 ave      335836 max      335836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335836
Ave neighs/atom = 167.91800
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 = 292.845532081239, Press = 0.500168138681924
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8032.1333   -8032.1333   -8105.7369   -8105.7369     284.8536     284.8536    23927.046    23927.046   -1763.2751   -1763.2751 
   47000   -8028.5144   -8028.5144   -8106.8371   -8106.8371    303.11708    303.11708    23900.153    23900.153    1993.4637    1993.4637 
Loop time of 28.8006 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.000 ns/day, 8.000 hours/ns, 34.722 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    | 28.239     | 28.239     | 28.239     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12631    | 0.12631    | 0.12631    |   0.0 |  0.44
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.37104    | 0.37104    | 0.37104    |   0.0 |  1.29
Other   |            | 0.06383    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335858.0 ave      335858 max      335858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335858
Ave neighs/atom = 167.92900
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 = 292.890397745834, Press = 0.685161786531007
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8028.5144   -8028.5144   -8106.8371   -8106.8371    303.11708    303.11708    23900.153    23900.153    1993.4637    1993.4637 
   48000   -8032.0582   -8032.0582   -8106.4627   -8106.4627    287.95312    287.95312    23940.374    23940.374   -2811.1845   -2811.1845 
Loop time of 28.7111 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.009 ns/day, 7.975 hours/ns, 34.830 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    | 28.153     | 28.153     | 28.153     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12556    | 0.12556    | 0.12556    |   0.0 |  0.44
Output  | 0.0001539  | 0.0001539  | 0.0001539  |   0.0 |  0.00
Modify  | 0.36737    | 0.36737    | 0.36737    |   0.0 |  1.28
Other   |            | 0.06494    |            |       |  0.23

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335884.0 ave      335884 max      335884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335884
Ave neighs/atom = 167.94200
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 = 292.917310662628, Press = 2.06184833805733
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8032.0582   -8032.0582   -8106.4627   -8106.4627    287.95312    287.95312    23940.374    23940.374   -2811.1845   -2811.1845 
   49000   -8029.4848   -8029.4848   -8107.4474   -8107.4474    301.72333    301.72333    23935.954    23935.954   -1865.7773   -1865.7773 
Loop time of 29.1013 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.969 ns/day, 8.084 hours/ns, 34.363 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    | 28.53      | 28.53      | 28.53      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12831    | 0.12831    | 0.12831    |   0.0 |  0.44
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.37833    | 0.37833    | 0.37833    |   0.0 |  1.30
Other   |            | 0.06467    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335840.0 ave      335840 max      335840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335840
Ave neighs/atom = 167.92000
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
23912.837543667

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0