# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.9173715934157367*${_u_distance}
variable latticeconst_converted equal 3.9173715934157367*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737159341574
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.2017852415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*${_u_distance})
variable      V0_metal equal 60115.2017852415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2017852415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2017852415 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_343168101490_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -22928.467     -22928.467     -23080         -23080          293.15         293.15         60115.202      60115.202      2692.3908      2692.3908    
      1000  -22768.752     -22768.752     -22929.582     -22929.582      311.13782      311.13782      60647.371      60647.371     -89.208743     -89.208743    
Loop time of 32.9429 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.623 ns/day, 9.151 hours/ns, 30.356 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.792     | 32.792     | 32.792     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021922   | 0.021922   | 0.021922   |   0.0 |  0.07
Output  | 0.00016435 | 0.00016435 | 0.00016435 |   0.0 |  0.00
Modify  | 0.11858    | 0.11858    | 0.11858    |   0.0 |  0.36
Other   |            | 0.01067    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -22768.752     -22768.752     -22929.582     -22929.582      311.13782      311.13782      60647.371      60647.371     -89.208743     -89.208743    
      2000  -22777.151     -22777.151     -22933.308     -22933.308      302.09624      302.09624      60659.733      60659.733     -1364.6647     -1364.6647    
Loop time of 36.0955 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.394 ns/day, 10.027 hours/ns, 27.704 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.946     | 35.946     | 35.946     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021474   | 0.021474   | 0.021474   |   0.0 |  0.06
Output  | 6.8108e-05 | 6.8108e-05 | 6.8108e-05 |   0.0 |  0.00
Modify  | 0.11772    | 0.11772    | 0.11772    |   0.0 |  0.33
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310748 ave      310748 max      310748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310748
Ave neighs/atom = 77.687
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -22777.151     -22777.151     -22933.308     -22933.308      302.09624      302.09624      60659.733      60659.733     -1364.6647     -1364.6647    
      3000  -22778.632     -22778.632     -22933.568     -22933.568      299.73463      299.73463      60671.347      60671.347     -2001.8154     -2001.8154    
Loop time of 36.1353 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.391 ns/day, 10.038 hours/ns, 27.674 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.986     | 35.986     | 35.986     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021463   | 0.021463   | 0.021463   |   0.0 |  0.06
Output  | 6.7317e-05 | 6.7317e-05 | 6.7317e-05 |   0.0 |  0.00
Modify  | 0.11755    | 0.11755    | 0.11755    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310948 ave      310948 max      310948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310948
Ave neighs/atom = 77.737
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -22778.632     -22778.632     -22933.568     -22933.568      299.73463      299.73463      60671.347      60671.347     -2001.8154     -2001.8154    
      4000  -22774.074     -22774.074     -22931.335     -22931.335      304.23199      304.23199      60585.726      60585.726      2642.9195      2642.9195    
Loop time of 35.9877 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.997 hours/ns, 27.787 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.838     | 35.838     | 35.838     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021435   | 0.021435   | 0.021435   |   0.0 |  0.06
Output  | 5.6816e-05 | 5.6816e-05 | 5.6816e-05 |   0.0 |  0.00
Modify  | 0.11747    | 0.11747    | 0.11747    |   0.0 |  0.33
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310662 ave      310662 max      310662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310662
Ave neighs/atom = 77.6655
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -22774.074     -22774.074     -22931.335     -22931.335      304.23199      304.23199      60585.726      60585.726      2642.9195      2642.9195    
      5000  -22778.839     -22778.839     -22927.907     -22927.907      288.38119      288.38119      60654.154      60654.154     -502.07711     -502.07711    
Loop time of 36.0516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.014 hours/ns, 27.738 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.902     | 35.902     | 35.902     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021378   | 0.021378   | 0.021378   |   0.0 |  0.06
Output  | 5.0275e-05 | 5.0275e-05 | 5.0275e-05 |   0.0 |  0.00
Modify  | 0.11783    | 0.11783    | 0.11783    |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       311044 ave      311044 max      311044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311044
Ave neighs/atom = 77.761
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 = 296.183634582989, Press = 188.057458933668
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -22778.839     -22778.839     -22927.907     -22927.907      288.38119      288.38119      60654.154      60654.154     -502.07711     -502.07711    
      6000  -22778.061     -22778.061     -22931.269     -22931.269      296.39023      296.39023      60633.757      60633.757      136.72911      136.72911    
Loop time of 36.0698 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.019 hours/ns, 27.724 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.917     | 35.917     | 35.917     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021368   | 0.021368   | 0.021368   |   0.0 |  0.06
Output  | 5.0886e-05 | 5.0886e-05 | 5.0886e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.34
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310626 ave      310626 max      310626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310626
Ave neighs/atom = 77.6565
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 = 293.579279189468, Press = 49.0079147018937
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -22778.061     -22778.061     -22931.269     -22931.269      296.39023      296.39023      60633.757      60633.757      136.72911      136.72911    
      7000  -22775.928     -22775.928     -22927.187     -22927.187      292.62024      292.62024      60613.362      60613.362      1571.149       1571.149     
Loop time of 36.0441 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.012 hours/ns, 27.744 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.891     | 35.891     | 35.891     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021466   | 0.021466   | 0.021466   |   0.0 |  0.06
Output  | 4.1889e-05 | 4.1889e-05 | 4.1889e-05 |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.34
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310808 ave      310808 max      310808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310808
Ave neighs/atom = 77.702
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 = 293.010404725018, Press = 18.8566337240152
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -22775.928     -22775.928     -22927.187     -22927.187      292.62024      292.62024      60613.362      60613.362      1571.149       1571.149     
      8000  -22777.617     -22777.617     -22928.377     -22928.377      291.65423      291.65423      60638.935      60638.935      349.26894      349.26894    
Loop time of 35.9912 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.998 hours/ns, 27.785 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.838     | 35.838     | 35.838     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021401   | 0.021401   | 0.021401   |   0.0 |  0.06
Output  | 5.0665e-05 | 5.0665e-05 | 5.0665e-05 |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.34
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310614 ave      310614 max      310614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310614
Ave neighs/atom = 77.6535
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 = 293.339274649503, Press = 4.40988760113228
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -22777.617     -22777.617     -22928.377     -22928.377      291.65423      291.65423      60638.935      60638.935      349.26894      349.26894    
      9000  -22779.149     -22779.149     -22931.341     -22931.341      294.42597      294.42597      60623.183      60623.183      608.21352      608.21352    
Loop time of 35.9967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 9.999 hours/ns, 27.780 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.844     | 35.844     | 35.844     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021356   | 0.021356   | 0.021356   |   0.0 |  0.06
Output  | 4.4885e-05 | 4.4885e-05 | 4.4885e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  0.34
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310834 ave      310834 max      310834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310834
Ave neighs/atom = 77.7085
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 = 293.080789606182, Press = 18.4693861142647
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -22779.149     -22779.149     -22931.341     -22931.341      294.42597      294.42597      60623.183      60623.183      608.21352      608.21352    
     10000  -22776.631     -22776.631     -22927.23      -22927.23       291.34354      291.34354      60626.95       60626.95       958.33614      958.33614    
Loop time of 35.9909 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.997 hours/ns, 27.785 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.838     | 35.838     | 35.838     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021525   | 0.021525   | 0.021525   |   0.0 |  0.06
Output  | 5.4202e-05 | 5.4202e-05 | 5.4202e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.34
Other   |            | 0.01044    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310744 ave      310744 max      310744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310744
Ave neighs/atom = 77.686
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 = 293.264855850157, Press = 9.73180655713151
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -22776.631     -22776.631     -22927.23      -22927.23       291.34354      291.34354      60626.95       60626.95       958.33614      958.33614    
     11000  -22777.835     -22777.835     -22930.387     -22930.387      295.12389      295.12389      60637.166      60637.166      161.07546      161.07546    
Loop time of 36.0346 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.882     | 35.882     | 35.882     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021499   | 0.021499   | 0.021499   |   0.0 |  0.06
Output  | 5.3701e-05 | 5.3701e-05 | 5.3701e-05 |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.34
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310770 ave      310770 max      310770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310770
Ave neighs/atom = 77.6925
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 = 293.201582555162, Press = 0.566835596701931
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -22777.835     -22777.835     -22930.387     -22930.387      295.12389      295.12389      60637.166      60637.166      161.07546      161.07546    
     12000  -22779.839     -22779.839     -22928.394     -22928.394      287.38918      287.38918      60655.832      60655.832     -494.50422     -494.50422    
Loop time of 36.0183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.399 ns/day, 10.005 hours/ns, 27.764 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.865     | 35.865     | 35.865     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021816   | 0.021816   | 0.021816   |   0.0 |  0.06
Output  | 4.261e-05  | 4.261e-05  | 4.261e-05  |   0.0 |  0.00
Modify  | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.34
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310648 ave      310648 max      310648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310648
Ave neighs/atom = 77.662
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 = 293.068859461708, Press = 0.599578202415252
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -22779.839     -22779.839     -22928.394     -22928.394      287.38918      287.38918      60655.832      60655.832     -494.50422     -494.50422    
     13000  -22774.886     -22774.886     -22929.627     -22929.627      299.35739      299.35739      60666.711      60666.711     -1109.7223     -1109.7223    
Loop time of 35.9592 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.989 hours/ns, 27.809 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.806     | 35.806     | 35.806     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021622   | 0.021622   | 0.021622   |   0.0 |  0.06
Output  | 5.333e-05  | 5.333e-05  | 5.333e-05  |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.34
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310716 ave      310716 max      310716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310716
Ave neighs/atom = 77.679
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 = 292.891309609792, Press = 2.97002258551121
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -22774.886     -22774.886     -22929.627     -22929.627      299.35739      299.35739      60666.711      60666.711     -1109.7223     -1109.7223    
     14000  -22776.27      -22776.27      -22931.208     -22931.208      299.73849      299.73849      60645.314      60645.314     -332.79639     -332.79639    
Loop time of 36.0362 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.398 ns/day, 10.010 hours/ns, 27.750 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.883     | 35.883     | 35.883     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02143    | 0.02143    | 0.02143    |   0.0 |  0.06
Output  | 4.248e-05  | 4.248e-05  | 4.248e-05  |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.34
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310690 ave      310690 max      310690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310690
Ave neighs/atom = 77.6725
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 = 292.921586030265, Press = 3.43257036551497
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -22776.27      -22776.27      -22931.208     -22931.208      299.73849      299.73849      60645.314      60645.314     -332.79639     -332.79639    
     15000  -22775.583     -22775.583     -22927.397     -22927.397      293.69599      293.69599      60637.402      60637.402      576.57348      576.57348    
Loop time of 35.9901 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.997 hours/ns, 27.785 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.837     | 35.837     | 35.837     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021499   | 0.021499   | 0.021499   |   0.0 |  0.06
Output  | 5.2088e-05 | 5.2088e-05 | 5.2088e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.34
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310798 ave      310798 max      310798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310798
Ave neighs/atom = 77.6995
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 = 292.939935668181, Press = 3.53908965914714
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -22775.583     -22775.583     -22927.397     -22927.397      293.69599      293.69599      60637.402      60637.402      576.57348      576.57348    
     16000  -22779.251     -22779.251     -22928.895     -22928.895      289.49736      289.49736      60595.436      60595.436      2176.3283      2176.3283    
Loop time of 35.9091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.975 hours/ns, 27.848 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.756     | 35.756     | 35.756     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021441   | 0.021441   | 0.021441   |   0.0 |  0.06
Output  | 5.2849e-05 | 5.2849e-05 | 5.2849e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.34
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310682 ave      310682 max      310682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310682
Ave neighs/atom = 77.6705
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 = 292.92658036828, Press = 4.92897282391379
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -22779.251     -22779.251     -22928.895     -22928.895      289.49736      289.49736      60595.436      60595.436      2176.3283      2176.3283    
     17000  -22778.58      -22778.58      -22931.132     -22931.132      295.12194      295.12194      60591.148      60591.148      2070.777       2070.777     
Loop time of 35.9073 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.974 hours/ns, 27.849 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.754     | 35.754     | 35.754     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021439   | 0.021439   | 0.021439   |   0.0 |  0.06
Output  | 4.264e-05  | 4.264e-05  | 4.264e-05  |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.34
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310716 ave      310716 max      310716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310716
Ave neighs/atom = 77.679
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 = 292.794582093889, Press = 2.53368678697106
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -22778.58      -22778.58      -22931.132     -22931.132      295.12194      295.12194      60591.148      60591.148      2070.777       2070.777     
     18000  -22777.039     -22777.039     -22927.026     -22927.026      290.15929      290.15929      60591.524      60591.524      2654.0412      2654.0412    
Loop time of 35.9769 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.994 hours/ns, 27.796 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.824     | 35.824     | 35.824     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021439   | 0.021439   | 0.021439   |   0.0 |  0.06
Output  | 5.2498e-05 | 5.2498e-05 | 5.2498e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.34
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310820 ave      310820 max      310820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310820
Ave neighs/atom = 77.705
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 = 292.815738265581, Press = -0.158588950700413
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -22777.039     -22777.039     -22927.026     -22927.026      290.15929      290.15929      60591.524      60591.524      2654.0412      2654.0412    
     19000  -22781.465     -22781.465     -22930.657     -22930.657      288.62087      288.62087      60636.345      60636.345      85.824909      85.824909    
Loop time of 35.9065 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.974 hours/ns, 27.850 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.753     | 35.753     | 35.753     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021602   | 0.021602   | 0.021602   |   0.0 |  0.06
Output  | 4.5886e-05 | 4.5886e-05 | 4.5886e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.34
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310706 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.6765
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 = 292.705432959829, Press = 3.06418396477821
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -22781.465     -22781.465     -22930.657     -22930.657      288.62087      288.62087      60636.345      60636.345      85.824909      85.824909    
     20000  -22780.136     -22780.136     -22930.175     -22930.175      290.25997      290.25997      60626.259      60626.259      624.65473      624.65473    
Loop time of 35.9666 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.991 hours/ns, 27.804 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.814     | 35.814     | 35.814     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021415   | 0.021415   | 0.021415   |   0.0 |  0.06
Output  | 5.1677e-05 | 5.1677e-05 | 5.1677e-05 |   0.0 |  0.00
Modify  | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.34
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310904 ave      310904 max      310904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310904
Ave neighs/atom = 77.726
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 = 292.718427135571, Press = 1.16820110132623
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -22780.136     -22780.136     -22930.175     -22930.175      290.25997      290.25997      60626.259      60626.259      624.65473      624.65473    
     21000  -22774.513     -22774.513     -22929.226     -22929.226      299.30315      299.30315      60641.072      60641.072     -38.987651     -38.987651    
Loop time of 36.0483 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.013 hours/ns, 27.741 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.895     | 35.895     | 35.895     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021403   | 0.021403   | 0.021403   |   0.0 |  0.06
Output  | 5.1747e-05 | 5.1747e-05 | 5.1747e-05 |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.34
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310766 ave      310766 max      310766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310766
Ave neighs/atom = 77.6915
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 = 292.779136735021, Press = 4.32670311309112
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -22774.513     -22774.513     -22929.226     -22929.226      299.30315      299.30315      60641.072      60641.072     -38.987651     -38.987651    
     22000  -22779.406     -22779.406     -22928.613     -22928.613      288.65062      288.65062      60636.019      60636.019      266.83043      266.83043    
Loop time of 35.9818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.995 hours/ns, 27.792 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.829     | 35.829     | 35.829     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021419   | 0.021419   | 0.021419   |   0.0 |  0.06
Output  | 4.2439e-05 | 4.2439e-05 | 4.2439e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.34
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310764 ave      310764 max      310764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310764
Ave neighs/atom = 77.691
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 = 292.817680475795, Press = 3.14644076316482
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -22779.406     -22779.406     -22928.613     -22928.613      288.65062      288.65062      60636.019      60636.019      266.83043      266.83043    
     23000  -22776.738     -22776.738     -22929.817     -22929.817      296.14263      296.14263      60663.176      60663.176     -981.85477     -981.85477    
Loop time of 35.9686 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.991 hours/ns, 27.802 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.816     | 35.816     | 35.816     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021468   | 0.021468   | 0.021468   |   0.0 |  0.06
Output  | 5.2167e-05 | 5.2167e-05 | 5.2167e-05 |   0.0 |  0.00
Modify  | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.34
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310746 ave      310746 max      310746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310746
Ave neighs/atom = 77.6865
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 = 292.851527651228, Press = 2.26759447914331
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -22776.738     -22776.738     -22929.817     -22929.817      296.14263      296.14263      60663.176      60663.176     -981.85477     -981.85477    
     24000  -22778.925     -22778.925     -22928.242     -22928.242      288.86382      288.86382      60654.396      60654.396     -536.30291     -536.30291    
Loop time of 35.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.993 hours/ns, 27.796 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.823     | 35.823     | 35.823     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021381   | 0.021381   | 0.021381   |   0.0 |  0.06
Output  | 4.4053e-05 | 4.4053e-05 | 4.4053e-05 |   0.0 |  0.00
Modify  | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.34
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310788 ave      310788 max      310788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310788
Ave neighs/atom = 77.697
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 = 292.93789422705, Press = 0.597212290774878
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -22778.925     -22778.925     -22928.242     -22928.242      288.86382      288.86382      60654.396      60654.396     -536.30291     -536.30291    
     25000  -22778.433     -22778.433     -22929.108     -22929.108      291.49018      291.49018      60607.256      60607.256      1670.4793      1670.4793    
Loop time of 35.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.985 hours/ns, 27.820 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.792     | 35.792     | 35.792     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021491   | 0.021491   | 0.021491   |   0.0 |  0.06
Output  | 5.2057e-05 | 5.2057e-05 | 5.2057e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.34
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310648 ave      310648 max      310648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310648
Ave neighs/atom = 77.662
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 = 292.944723875393, Press = 1.64073838678936
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -22778.433     -22778.433     -22929.108     -22929.108      291.49018      291.49018      60607.256      60607.256      1670.4793      1670.4793    
     26000  -22777.905     -22777.905     -22930.446     -22930.446      295.10146      295.10146      60638.568      60638.568      10.63213       10.63213     
Loop time of 36.0096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.399 ns/day, 10.003 hours/ns, 27.770 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.857     | 35.857     | 35.857     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021375   | 0.021375   | 0.021375   |   0.0 |  0.06
Output  | 5.1246e-05 | 5.1246e-05 | 5.1246e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.34
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310784 ave      310784 max      310784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310784
Ave neighs/atom = 77.696
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 = 292.971474313986, Press = -0.252816732900898
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -22777.905     -22777.905     -22930.446     -22930.446      295.10146      295.10146      60638.568      60638.568      10.63213       10.63213     
     27000  -22774.72      -22774.72      -22926.964     -22926.964      294.52586      294.52586      60614.475      60614.475      1638.5934      1638.5934    
Loop time of 36.0074 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 10.002 hours/ns, 27.772 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.854     | 35.854     | 35.854     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021553   | 0.021553   | 0.021553   |   0.0 |  0.06
Output  | 4.3411e-05 | 4.3411e-05 | 4.3411e-05 |   0.0 |  0.00
Modify  | 0.121      | 0.121      | 0.121      |   0.0 |  0.34
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310848 ave      310848 max      310848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310848
Ave neighs/atom = 77.712
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 = 293.066028396067, Press = -0.218742281970894
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -22774.72      -22774.72      -22926.964     -22926.964      294.52586      294.52586      60614.475      60614.475      1638.5934      1638.5934    
     28000  -22781.798     -22781.798     -22929.163     -22929.163      285.08879      285.08879      60631.835      60631.835      364.27991      364.27991    
Loop time of 35.9785 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.994 hours/ns, 27.794 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.826     | 35.826     | 35.826     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021487   | 0.021487   | 0.021487   |   0.0 |  0.06
Output  | 5.4322e-05 | 5.4322e-05 | 5.4322e-05 |   0.0 |  0.00
Modify  | 0.12095    | 0.12095    | 0.12095    |   0.0 |  0.34
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310732 ave      310732 max      310732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310732
Ave neighs/atom = 77.683
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 = 293.03982519451, Press = 0.589428663828067
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -22781.798     -22781.798     -22929.163     -22929.163      285.08879      285.08879      60631.835      60631.835      364.27991      364.27991    
     29000  -22777.449     -22777.449     -22930.35      -22930.35       295.79882      295.79882      60650.714      60650.714     -510.70522     -510.70522    
Loop time of 36.0021 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 10.001 hours/ns, 27.776 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.849     | 35.849     | 35.849     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021473   | 0.021473   | 0.021473   |   0.0 |  0.06
Output  | 4.1228e-05 | 4.1228e-05 | 4.1228e-05 |   0.0 |  0.00
Modify  | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.34
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310792 ave      310792 max      310792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310792
Ave neighs/atom = 77.698
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 = 293.032579916058, Press = -0.885503670114265
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -22777.449     -22777.449     -22930.35      -22930.35       295.79882      295.79882      60650.714      60650.714     -510.70522     -510.70522    
     30000  -22780.047     -22780.047     -22930.177     -22930.177      290.43628      290.43628      60659.398      60659.398     -994.06043     -994.06043    
Loop time of 36.0037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 10.001 hours/ns, 27.775 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.851     | 35.851     | 35.851     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021432   | 0.021432   | 0.021432   |   0.0 |  0.06
Output  | 5.2338e-05 | 5.2338e-05 | 5.2338e-05 |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  0.34
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310768 ave      310768 max      310768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310768
Ave neighs/atom = 77.692
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 = 293.100064140074, Press = -0.511801029041529
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -22780.047     -22780.047     -22930.177     -22930.177      290.43628      290.43628      60659.398      60659.398     -994.06043     -994.06043    
     31000  -22778.362     -22778.362     -22930.102     -22930.102      293.55084      293.55084      60649.405      60649.405     -573.08207     -573.08207    
Loop time of 35.9948 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.400 ns/day, 9.999 hours/ns, 27.782 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.842     | 35.842     | 35.842     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021446   | 0.021446   | 0.021446   |   0.0 |  0.06
Output  | 5.1256e-05 | 5.1256e-05 | 5.1256e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.34
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       310702 ave      310702 max      310702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310702
Ave neighs/atom = 77.6755
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
60641.8339459364

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0