# 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 4.525483399629593*${_u_distance}
variable latticeconst_converted equal 4.525483399629593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.52548339962959
Lattice spacing in x,y,z = 4.5254834 4.5254834 4.5254834
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (45.254834 45.254834 45.254834)
  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 (45.254834 45.254834 45.254834)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002
pair_coeff * * Ca
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 92681.9000258757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*${_u_distance})
variable      V0_metal equal 92681.9000258757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 92681.9000258757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 92681.9000258757 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_611309973581_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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -6038.1292     -6038.1292     -6200          -6200           313.15         313.15         92681.9        92681.9        1865.4866      1865.4866    
      1000  -5876.3028     -5876.3028     -6039.8647     -6039.8647      316.42151      316.42151      95269.968      95269.968     -422.23268     -422.23268    
Loop time of 124.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.527 hours/ns, 8.045 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    | 123.96     | 123.96     | 123.96     |   0.0 | 99.73
Neigh   | 0.16569    | 0.16569    | 0.16569    |   0.0 |  0.13
Comm    | 0.030749   | 0.030749   | 0.030749   |   0.0 |  0.02
Output  | 0.00018629 | 0.00018629 | 0.00018629 |   0.0 |  0.00
Modify  | 0.12874    | 0.12874    | 0.12874    |   0.0 |  0.10
Other   |            | 0.01369    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6321 ave        6321 max        6321 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:       539280 ave      539280 max      539280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539280
Ave neighs/atom = 134.82
Neighbor list builds = 9
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -5876.3028     -5876.3028     -6039.8647     -6039.8647      316.42151      316.42151      95269.968      95269.968     -422.23268     -422.23268    
      2000  -5887.8034     -5887.8034     -6049.7566     -6049.7566      313.30942      313.30942      95033.412      95033.412     -58.1426       -58.1426      
Loop time of 127.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.506 hours/ns, 7.823 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    | 127.49     | 127.49     | 127.49     |   0.0 | 99.74
Neigh   | 0.16733    | 0.16733    | 0.16733    |   0.0 |  0.13
Comm    | 0.029177   | 0.029177   | 0.029177   |   0.0 |  0.02
Output  | 0.00011304 | 0.00011304 | 0.00011304 |   0.0 |  0.00
Modify  | 0.12498    | 0.12498    | 0.12498    |   0.0 |  0.10
Other   |            | 0.01264    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6417 ave        6417 max        6417 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:       539538 ave      539538 max      539538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539538
Ave neighs/atom = 134.8845
Neighbor list builds = 9
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -5887.8034     -5887.8034     -6049.7566     -6049.7566      313.30942      313.30942      95033.412      95033.412     -58.1426       -58.1426      
      3000  -5874.2062     -5874.2062     -6041.3685     -6041.3685      323.38688      323.38688      95122.74       95122.74       13.663814      13.663814    
Loop time of 128.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.731 hours/ns, 7.774 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    | 128.29     | 128.29     | 128.29     |   0.0 | 99.73
Neigh   | 0.16948    | 0.16948    | 0.16948    |   0.0 |  0.13
Comm    | 0.030438   | 0.030438   | 0.030438   |   0.0 |  0.02
Output  | 9.4307e-05 | 9.4307e-05 | 9.4307e-05 |   0.0 |  0.00
Modify  | 0.12847    | 0.12847    | 0.12847    |   0.0 |  0.10
Other   |            | 0.01301    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6377 ave        6377 max        6377 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:       539140 ave      539140 max      539140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539140
Ave neighs/atom = 134.785
Neighbor list builds = 9
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -5874.2062     -5874.2062     -6041.3685     -6041.3685      323.38688      323.38688      95122.74       95122.74       13.663814      13.663814    
      4000  -5886.6397     -5886.6397     -6046.8423     -6046.8423      309.92292      309.92292      95073.54       95073.54      -81.584453     -81.584453    
Loop time of 127.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.469 hours/ns, 7.832 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    | 127.37     | 127.37     | 127.37     |   0.0 | 99.75
Neigh   | 0.16115    | 0.16115    | 0.16115    |   0.0 |  0.13
Comm    | 0.025832   | 0.025832   | 0.025832   |   0.0 |  0.02
Output  | 0.00011676 | 0.00011676 | 0.00011676 |   0.0 |  0.00
Modify  | 0.12234    | 0.12234    | 0.12234    |   0.0 |  0.10
Other   |            | 0.01146    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6300 ave        6300 max        6300 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:       539608 ave      539608 max      539608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539608
Ave neighs/atom = 134.902
Neighbor list builds = 9
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -5886.6397     -5886.6397     -6046.8423     -6046.8423      309.92292      309.92292      95073.54       95073.54      -81.584453     -81.584453    
      5000  -5877.4469     -5877.4469     -6040.8781     -6040.8781      316.16881      316.16881      95161.76       95161.76      -138.87571     -138.87571    
Loop time of 128.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.584 hours/ns, 7.806 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    | 127.77     | 127.77     | 127.77     |   0.0 | 99.74
Neigh   | 0.16622    | 0.16622    | 0.16622    |   0.0 |  0.13
Comm    | 0.028122   | 0.028122   | 0.028122   |   0.0 |  0.02
Output  | 6.1766e-05 | 6.1766e-05 | 6.1766e-05 |   0.0 |  0.00
Modify  | 0.12583    | 0.12583    | 0.12583    |   0.0 |  0.10
Other   |            | 0.01211    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6331 ave        6331 max        6331 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:       538836 ave      538836 max      538836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538836
Ave neighs/atom = 134.709
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.821231637258, Press = -244.517305995141
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -5877.4469     -5877.4469     -6040.8781     -6040.8781      316.16881      316.16881      95161.76       95161.76      -138.87571     -138.87571    
      6000  -5884.205      -5884.205      -6043.4032     -6043.4032      307.97987      307.97987      94916.298      94916.298      532.54919      532.54919    
Loop time of 127.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.388 hours/ns, 7.850 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    | 127.08     | 127.08     | 127.08     |   0.0 | 99.75
Neigh   | 0.15939    | 0.15939    | 0.15939    |   0.0 |  0.13
Comm    | 0.02493    | 0.02493    | 0.02493    |   0.0 |  0.02
Output  | 6.951e-05  | 6.951e-05  | 6.951e-05  |   0.0 |  0.00
Modify  | 0.12452    | 0.12452    | 0.12452    |   0.0 |  0.10
Other   |            | 0.01119    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6378 ave        6378 max        6378 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:       539882 ave      539882 max      539882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539882
Ave neighs/atom = 134.9705
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.456151916951, Press = -5.98643367275687
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -5884.205      -5884.205      -6043.4032     -6043.4032      307.97987      307.97987      94916.298      94916.298      532.54919      532.54919    
      7000  -5877.7877     -5877.7877     -6039.8058     -6039.8058      313.43504      313.43504      95291.095      95291.095     -525.58836     -525.58836    
Loop time of 128.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.604 hours/ns, 7.802 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    | 127.84     | 127.84     | 127.84     |   0.0 | 99.74
Neigh   | 0.16559    | 0.16559    | 0.16559    |   0.0 |  0.13
Comm    | 0.027595   | 0.027595   | 0.027595   |   0.0 |  0.02
Output  | 6.434e-05  | 6.434e-05  | 6.434e-05  |   0.0 |  0.00
Modify  | 0.13       | 0.13       | 0.13       |   0.0 |  0.10
Other   |            | 0.01185    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6370 ave        6370 max        6370 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:       539706 ave      539706 max      539706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539706
Ave neighs/atom = 134.9265
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16260799502, Press = 7.83258421766989
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -5877.7877     -5877.7877     -6039.8058     -6039.8058      313.43504      313.43504      95291.095      95291.095     -525.58836     -525.58836    
      8000  -5882.9192     -5882.9192     -6043.7898     -6043.7898      311.21493      311.21493      95127.039      95127.039     -122.74715     -122.74715    
Loop time of 128.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.562 hours/ns, 7.811 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    | 127.69     | 127.69     | 127.69     |   0.0 | 99.74
Neigh   | 0.16467    | 0.16467    | 0.16467    |   0.0 |  0.13
Comm    | 0.027866   | 0.027866   | 0.027866   |   0.0 |  0.02
Output  | 8.7304e-05 | 8.7304e-05 | 8.7304e-05 |   0.0 |  0.00
Modify  | 0.13021    | 0.13021    | 0.13021    |   0.0 |  0.10
Other   |            | 0.01189    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6319 ave        6319 max        6319 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:       538592 ave      538592 max      538592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538592
Ave neighs/atom = 134.648
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.433366044803, Press = -14.332722648316
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -5882.9192     -5882.9192     -6043.7898     -6043.7898      311.21493      311.21493      95127.039      95127.039     -122.74715     -122.74715    
      9000  -5879.0747     -5879.0747     -6043.7512     -6043.7512      318.57791      318.57791      94980.31       94980.31       342.22181      342.22181    
Loop time of 127.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.545 hours/ns, 7.815 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    | 127.61     | 127.61     | 127.61     |   0.0 | 99.73
Neigh   | 0.1819     | 0.1819     | 0.1819     |   0.0 |  0.14
Comm    | 0.026607   | 0.026607   | 0.026607   |   0.0 |  0.02
Output  | 0.00014296 | 0.00014296 | 0.00014296 |   0.0 |  0.00
Modify  | 0.12711    | 0.12711    | 0.12711    |   0.0 |  0.10
Other   |            | 0.01136    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6358 ave        6358 max        6358 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:       539572 ave      539572 max      539572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539572
Ave neighs/atom = 134.893
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201331619341, Press = 0.300634131171074
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -5879.0747     -5879.0747     -6043.7512     -6043.7512      318.57791      318.57791      94980.31       94980.31       342.22181      342.22181    
     10000  -5888.298      -5888.298      -6047.1127     -6047.1127      307.2379       307.2379       95087.105      95087.105     -142.13492     -142.13492    
Loop time of 128.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.670 hours/ns, 7.788 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    | 128.07     | 128.07     | 128.07     |   0.0 | 99.73
Neigh   | 0.16926    | 0.16926    | 0.16926    |   0.0 |  0.13
Comm    | 0.029606   | 0.029606   | 0.029606   |   0.0 |  0.02
Output  | 6.0644e-05 | 6.0644e-05 | 6.0644e-05 |   0.0 |  0.00
Modify  | 0.13267    | 0.13267    | 0.13267    |   0.0 |  0.10
Other   |            | 0.01269    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6338 ave        6338 max        6338 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:       539380 ave      539380 max      539380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539380
Ave neighs/atom = 134.845
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.042513253473, Press = -1.99488408979836
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -5888.298      -5888.298      -6047.1127     -6047.1127      307.2379       307.2379       95087.105      95087.105     -142.13492     -142.13492    
     11000  -5877.4056     -5877.4056     -6039.985      -6039.985       314.52089      314.52089      95099.371      95099.371      44.562996      44.562996    
Loop time of 128.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.631 hours/ns, 7.796 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    | 127.95     | 127.95     | 127.95     |   0.0 | 99.75
Neigh   | 0.16079    | 0.16079    | 0.16079    |   0.0 |  0.13
Comm    | 0.025581   | 0.025581   | 0.025581   |   0.0 |  0.02
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.12627    | 0.12627    | 0.12627    |   0.0 |  0.10
Other   |            | 0.01088    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6296 ave        6296 max        6296 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:       538990 ave      538990 max      538990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538990
Ave neighs/atom = 134.7475
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966635641818, Press = -3.81860428490241
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -5877.4056     -5877.4056     -6039.985      -6039.985       314.52089      314.52089      95099.371      95099.371      44.562996      44.562996    
     12000  -5882.073      -5882.073      -6042.7963     -6042.7963      310.93008      310.93008      95099.525      95099.525     -11.490685     -11.490685    
Loop time of 128.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.562 hours/ns, 7.811 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    | 127.7      | 127.7      | 127.7      |   0.0 | 99.75
Neigh   | 0.16103    | 0.16103    | 0.16103    |   0.0 |  0.13
Comm    | 0.025265   | 0.025265   | 0.025265   |   0.0 |  0.02
Output  | 5.4964e-05 | 5.4964e-05 | 5.4964e-05 |   0.0 |  0.00
Modify  | 0.12608    | 0.12608    | 0.12608    |   0.0 |  0.10
Other   |            | 0.01089    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6363 ave        6363 max        6363 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:       539548 ave      539548 max      539548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539548
Ave neighs/atom = 134.887
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.178314863577, Press = -0.394484486496749
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -5882.073      -5882.073      -6042.7963     -6042.7963      310.93008      310.93008      95099.525      95099.525     -11.490685     -11.490685    
     13000  -5880.4379     -5880.4379     -6046.2016     -6046.2016      320.68124      320.68124      95230.831      95230.831     -479.05005     -479.05005    
Loop time of 128.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.573 hours/ns, 7.809 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    | 127.76     | 127.76     | 127.76     |   0.0 | 99.76
Neigh   | 0.14325    | 0.14325    | 0.14325    |   0.0 |  0.11
Comm    | 0.024785   | 0.024785   | 0.024785   |   0.0 |  0.02
Output  | 5.6055e-05 | 5.6055e-05 | 5.6055e-05 |   0.0 |  0.00
Modify  | 0.12579    | 0.12579    | 0.12579    |   0.0 |  0.10
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6408 ave        6408 max        6408 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:       539032 ave      539032 max      539032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539032
Ave neighs/atom = 134.758
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.178108758661, Press = -2.40393509116125
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -5880.4379     -5880.4379     -6046.2016     -6046.2016      320.68124      320.68124      95230.831      95230.831     -479.05005     -479.05005    
     14000  -5883.6064     -5883.6064     -6047.0593     -6047.0593      316.21077      316.21077      94881.167      94881.167      519.78465      519.78465    
Loop time of 128.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.629 hours/ns, 7.796 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    | 127.96     | 127.96     | 127.96     |   0.0 | 99.76
Neigh   | 0.14345    | 0.14345    | 0.14345    |   0.0 |  0.11
Comm    | 0.025031   | 0.025031   | 0.025031   |   0.0 |  0.02
Output  | 0.00013573 | 0.00013573 | 0.00013573 |   0.0 |  0.00
Modify  | 0.12585    | 0.12585    | 0.12585    |   0.0 |  0.10
Other   |            | 0.01096    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6296 ave        6296 max        6296 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:       539164 ave      539164 max      539164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539164
Ave neighs/atom = 134.791
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.261675887073, Press = -2.82525986975428
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -5883.6064     -5883.6064     -6047.0593     -6047.0593      316.21077      316.21077      94881.167      94881.167      519.78465      519.78465    
     15000  -5882.8555     -5882.8555     -6045.0858     -6045.0858      313.84549      313.84549      95168.109      95168.109     -275.55814     -275.55814    
Loop time of 128.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.652 hours/ns, 7.791 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    | 128.02     | 128.02     | 128.02     |   0.0 | 99.75
Neigh   | 0.16109    | 0.16109    | 0.16109    |   0.0 |  0.13
Comm    | 0.025337   | 0.025337   | 0.025337   |   0.0 |  0.02
Output  | 5.4412e-05 | 5.4412e-05 | 5.4412e-05 |   0.0 |  0.00
Modify  | 0.12584    | 0.12584    | 0.12584    |   0.0 |  0.10
Other   |            | 0.01086    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6302 ave        6302 max        6302 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:       539276 ave      539276 max      539276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539276
Ave neighs/atom = 134.819
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.0577813736, Press = 2.08999141159453
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -5882.8555     -5882.8555     -6045.0858     -6045.0858      313.84549      313.84549      95168.109      95168.109     -275.55814     -275.55814    
     16000  -5880.0137     -5880.0137     -6043.7393     -6043.7393      316.73836      316.73836      95197.065      95197.065     -274.18882     -274.18882    
Loop time of 128.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 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    | 127.86     | 127.86     | 127.86     |   0.0 | 99.75
Neigh   | 0.16092    | 0.16092    | 0.16092    |   0.0 |  0.13
Comm    | 0.025195   | 0.025195   | 0.025195   |   0.0 |  0.02
Output  | 0.00010073 | 0.00010073 | 0.00010073 |   0.0 |  0.00
Modify  | 0.12612    | 0.12612    | 0.12612    |   0.0 |  0.10
Other   |            | 0.01101    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6331 ave        6331 max        6331 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:       539010 ave      539010 max      539010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539010
Ave neighs/atom = 134.7525
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.05104888991, Press = -2.31178898189341
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -5880.0137     -5880.0137     -6043.7393     -6043.7393      316.73836      316.73836      95197.065      95197.065     -274.18882     -274.18882    
     17000  -5880.2848     -5880.2848     -6044.8223     -6044.8223      318.30903      318.30903      95103.282      95103.282     -31.770813     -31.770813    
Loop time of 127.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.538 hours/ns, 7.816 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    | 127.64     | 127.64     | 127.64     |   0.0 | 99.76
Neigh   | 0.14198    | 0.14198    | 0.14198    |   0.0 |  0.11
Comm    | 0.025111   | 0.025111   | 0.025111   |   0.0 |  0.02
Output  | 9.6712e-05 | 9.6712e-05 | 9.6712e-05 |   0.0 |  0.00
Modify  | 0.1233     | 0.1233     | 0.1233     |   0.0 |  0.10
Other   |            | 0.01134    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6277 ave        6277 max        6277 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:       539102 ave      539102 max      539102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539102
Ave neighs/atom = 134.7755
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.031521938772, Press = -1.2245101375062
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -5880.2848     -5880.2848     -6044.8223     -6044.8223      318.30903      318.30903      95103.282      95103.282     -31.770813     -31.770813    
     18000  -5882.3021     -5882.3021     -6044.0557     -6044.0557      312.92331      312.92331      95043.337      95043.337      110.38123      110.38123    
Loop time of 128.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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    | 127.89     | 127.89     | 127.89     |   0.0 | 99.76
Neigh   | 0.14257    | 0.14257    | 0.14257    |   0.0 |  0.11
Comm    | 0.02496    | 0.02496    | 0.02496    |   0.0 |  0.02
Output  | 6.7586e-05 | 6.7586e-05 | 6.7586e-05 |   0.0 |  0.00
Modify  | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.10
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6366 ave        6366 max        6366 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:       539082 ave      539082 max      539082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539082
Ave neighs/atom = 134.7705
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.086501296013, Press = -0.614872712504532
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -5882.3021     -5882.3021     -6044.0557     -6044.0557      312.92331      312.92331      95043.337      95043.337      110.38123      110.38123    
     19000  -5877.6333     -5877.6333     -6043.5773     -6043.5773      321.0299       321.0299       95188.404      95188.404     -192.96186     -192.96186    
Loop time of 128.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 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    | 127.87     | 127.87     | 127.87     |   0.0 | 99.75
Neigh   | 0.16036    | 0.16036    | 0.16036    |   0.0 |  0.13
Comm    | 0.025019   | 0.025019   | 0.025019   |   0.0 |  0.02
Output  | 5.2348e-05 | 5.2348e-05 | 5.2348e-05 |   0.0 |  0.00
Modify  | 0.12291    | 0.12291    | 0.12291    |   0.0 |  0.10
Other   |            | 0.01104    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6321 ave        6321 max        6321 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:       539424 ave      539424 max      539424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539424
Ave neighs/atom = 134.856
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.134018287292, Press = -0.326762173866082
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -5877.6333     -5877.6333     -6043.5773     -6043.5773      321.0299       321.0299       95188.404      95188.404     -192.96186     -192.96186    
     20000  -5882.6119     -5882.6119     -6043.7935     -6043.7935      311.8169       311.8169       95131.018      95131.018     -166.31939     -166.31939    
Loop time of 128.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.623 hours/ns, 7.798 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    | 127.91     | 127.91     | 127.91     |   0.0 | 99.74
Neigh   | 0.17839    | 0.17839    | 0.17839    |   0.0 |  0.14
Comm    | 0.025105   | 0.025105   | 0.025105   |   0.0 |  0.02
Output  | 5.2258e-05 | 5.2258e-05 | 5.2258e-05 |   0.0 |  0.00
Modify  | 0.12277    | 0.12277    | 0.12277    |   0.0 |  0.10
Other   |            | 0.01101    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6281 ave        6281 max        6281 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:       539052 ave      539052 max      539052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539052
Ave neighs/atom = 134.763
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16541265623, Press = -1.64596306279601
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -5882.6119     -5882.6119     -6043.7935     -6043.7935      311.8169       311.8169       95131.018      95131.018     -166.31939     -166.31939    
     21000  -5877.4626     -5877.4626     -6039.9213     -6039.9213      314.28734      314.28734      95062.893      95062.893      213.30652      213.30652    
Loop time of 128.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.662 hours/ns, 7.789 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    | 128.06     | 128.06     | 128.06     |   0.0 | 99.75
Neigh   | 0.15997    | 0.15997    | 0.15997    |   0.0 |  0.12
Comm    | 0.025065   | 0.025065   | 0.025065   |   0.0 |  0.02
Output  | 5.1837e-05 | 5.1837e-05 | 5.1837e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.10
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6292 ave        6292 max        6292 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:       539266 ave      539266 max      539266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539266
Ave neighs/atom = 134.8165
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.105065684773, Press = -0.880405851655272
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -5877.4626     -5877.4626     -6039.9213     -6039.9213      314.28734      314.28734      95062.893      95062.893      213.30652      213.30652    
     22000  -5880.9557     -5880.9557     -6042.6731     -6042.6731      312.85335      312.85335      95185.411      95185.411     -226.68588     -226.68588    
Loop time of 128.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.607 hours/ns, 7.801 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    | 127.88     | 127.88     | 127.88     |   0.0 | 99.76
Neigh   | 0.14241    | 0.14241    | 0.14241    |   0.0 |  0.11
Comm    | 0.024898   | 0.024898   | 0.024898   |   0.0 |  0.02
Output  | 5.321e-05  | 5.321e-05  | 5.321e-05  |   0.0 |  0.00
Modify  | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.10
Other   |            | 0.01109    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6364 ave        6364 max        6364 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:       539648 ave      539648 max      539648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539648
Ave neighs/atom = 134.912
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.119709803586, Press = 0.232197126406024
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -5880.9557     -5880.9557     -6042.6731     -6042.6731      312.85335      312.85335      95185.411      95185.411     -226.68588     -226.68588    
     23000  -5880.8558     -5880.8558     -6046.1177     -6046.1177      319.71037      319.71037      95139.157      95139.157     -192.28526     -192.28526    
Loop time of 128.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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    | 127.89     | 127.89     | 127.89     |   0.0 | 99.77
Neigh   | 0.14208    | 0.14208    | 0.14208    |   0.0 |  0.11
Comm    | 0.024922   | 0.024922   | 0.024922   |   0.0 |  0.02
Output  | 5.3019e-05 | 5.3019e-05 | 5.3019e-05 |   0.0 |  0.00
Modify  | 0.1227     | 0.1227     | 0.1227     |   0.0 |  0.10
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6348 ave        6348 max        6348 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:       539016 ave      539016 max      539016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539016
Ave neighs/atom = 134.754
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.193019821893, Press = -2.0859458400656
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -5880.8558     -5880.8558     -6046.1177     -6046.1177      319.71037      319.71037      95139.157      95139.157     -192.28526     -192.28526    
     24000  -5877.2333     -5877.2333     -6041.5339     -6041.5339      317.85066      317.85066      94957.549      94957.549      434.53941      434.53941    
Loop time of 128.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.618 hours/ns, 7.799 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    | 127.91     | 127.91     | 127.91     |   0.0 | 99.75
Neigh   | 0.1606     | 0.1606     | 0.1606     |   0.0 |  0.13
Comm    | 0.025093   | 0.025093   | 0.025093   |   0.0 |  0.02
Output  | 5.2428e-05 | 5.2428e-05 | 5.2428e-05 |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.10
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6308 ave        6308 max        6308 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:       539314 ave      539314 max      539314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539314
Ave neighs/atom = 134.8285
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.189453874372, Press = -0.360660294369229
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -5877.2333     -5877.2333     -6041.5339     -6041.5339      317.85066      317.85066      94957.549      94957.549      434.53941      434.53941    
     25000  -5881.9103     -5881.9103     -6043.1441     -6043.1441      311.91779      311.91779      95344.23       95344.23      -761.78295     -761.78295    
Loop time of 128.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.674 hours/ns, 7.787 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    | 128.11     | 128.11     | 128.11     |   0.0 | 99.75
Neigh   | 0.16028    | 0.16028    | 0.16028    |   0.0 |  0.12
Comm    | 0.0251     | 0.0251     | 0.0251     |   0.0 |  0.02
Output  | 5.0885e-05 | 5.0885e-05 | 5.0885e-05 |   0.0 |  0.00
Modify  | 0.12278    | 0.12278    | 0.12278    |   0.0 |  0.10
Other   |            | 0.01106    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6358 ave        6358 max        6358 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:       539898 ave      539898 max      539898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539898
Ave neighs/atom = 134.9745
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.119501579328, Press = 0.873462041490957
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -5881.9103     -5881.9103     -6043.1441     -6043.1441      311.91779      311.91779      95344.23       95344.23      -761.78295     -761.78295    
     26000  -5878.5392     -5878.5392     -6043.9714     -6043.9714      320.03974      320.03974      95131.062      95131.062     -94.11733      -94.11733     
Loop time of 128.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 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    | 127.86     | 127.86     | 127.86     |   0.0 | 99.74
Neigh   | 0.17876    | 0.17876    | 0.17876    |   0.0 |  0.14
Comm    | 0.02513    | 0.02513    | 0.02513    |   0.0 |  0.02
Output  | 5.344e-05  | 5.344e-05  | 5.344e-05  |   0.0 |  0.00
Modify  | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.10
Other   |            | 0.01104    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6308 ave        6308 max        6308 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:       539014 ave      539014 max      539014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539014
Ave neighs/atom = 134.7535
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132506404115, Press = -1.96822645829292
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -5878.5392     -5878.5392     -6043.9714     -6043.9714      320.03974      320.03974      95131.062      95131.062     -94.11733      -94.11733     
     27000  -5885.3562     -5885.3562     -6045.0854     -6045.0854      309.00686      309.00686      94976.866      94976.866      213.80207      213.80207    
Loop time of 128.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.642 hours/ns, 7.794 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    | 127.99     | 127.99     | 127.99     |   0.0 | 99.75
Neigh   | 0.15984    | 0.15984    | 0.15984    |   0.0 |  0.12
Comm    | 0.025095   | 0.025095   | 0.025095   |   0.0 |  0.02
Output  | 4.9563e-05 | 4.9563e-05 | 4.9563e-05 |   0.0 |  0.00
Modify  | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.10
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6337 ave        6337 max        6337 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:       539764 ave      539764 max      539764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539764
Ave neighs/atom = 134.941
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.134529273459, Press = -0.255831980594517
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -5885.3562     -5885.3562     -6045.0854     -6045.0854      309.00686      309.00686      94976.866      94976.866      213.80207      213.80207    
     28000  -5877.9144     -5877.9144     -6042.2894     -6042.2894      317.99466      317.99466      95208.849      95208.849     -282.43496     -282.43496    
Loop time of 128.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.570 hours/ns, 7.809 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    | 127.73     | 127.73     | 127.73     |   0.0 | 99.75
Neigh   | 0.15984    | 0.15984    | 0.15984    |   0.0 |  0.12
Comm    | 0.025056   | 0.025056   | 0.025056   |   0.0 |  0.02
Output  | 5.1847e-05 | 5.1847e-05 | 5.1847e-05 |   0.0 |  0.00
Modify  | 0.12277    | 0.12277    | 0.12277    |   0.0 |  0.10
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6277 ave        6277 max        6277 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:       539136 ave      539136 max      539136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539136
Ave neighs/atom = 134.784
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.118163202233, Press = -0.721201674734464
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -5877.9144     -5877.9144     -6042.2894     -6042.2894      317.99466      317.99466      95208.849      95208.849     -282.43496     -282.43496    
     29000  -5883.7107     -5883.7107     -6046.7963     -6046.7963      315.50005      315.50005      94968.521      94968.521      196.18831      196.18831    
Loop time of 128.163 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.601 hours/ns, 7.803 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    | 127.84     | 127.84     | 127.84     |   0.0 | 99.75
Neigh   | 0.16023    | 0.16023    | 0.16023    |   0.0 |  0.13
Comm    | 0.025148   | 0.025148   | 0.025148   |   0.0 |  0.02
Output  | 5.283e-05  | 5.283e-05  | 5.283e-05  |   0.0 |  0.00
Modify  | 0.1227     | 0.1227     | 0.1227     |   0.0 |  0.10
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6375 ave        6375 max        6375 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:       539546 ave      539546 max      539546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539546
Ave neighs/atom = 134.8865
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.102489150179, Press = -1.06410000175334
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -5883.7107     -5883.7107     -6046.7963     -6046.7963      315.50005      315.50005      94968.521      94968.521      196.18831      196.18831    
     30000  -5880.414      -5880.414      -6043.3678     -6043.3678      315.24529      315.24529      95071.943      95071.943      75.142761      75.142761    
Loop time of 128.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.599 hours/ns, 7.803 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    | 127.84     | 127.84     | 127.84     |   0.0 | 99.75
Neigh   | 0.15998    | 0.15998    | 0.15998    |   0.0 |  0.12
Comm    | 0.025257   | 0.025257   | 0.025257   |   0.0 |  0.02
Output  | 5.2328e-05 | 5.2328e-05 | 5.2328e-05 |   0.0 |  0.00
Modify  | 0.12275    | 0.12275    | 0.12275    |   0.0 |  0.10
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6408 ave        6408 max        6408 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:       539570 ave      539570 max      539570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539570
Ave neighs/atom = 134.8925
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.082082528952, Press = 0.865011946637756
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -5880.414      -5880.414      -6043.3678     -6043.3678      315.24529      315.24529      95071.943      95071.943      75.142761      75.142761    
     31000  -5879.5148     -5879.5148     -6041.3624     -6041.3624      313.10514      313.10514      95355.925      95355.925     -728.72158     -728.72158    
Loop time of 128.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.575 hours/ns, 7.808 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    | 127.73     | 127.73     | 127.73     |   0.0 | 99.74
Neigh   | 0.17794    | 0.17794    | 0.17794    |   0.0 |  0.14
Comm    | 0.025387   | 0.025387   | 0.025387   |   0.0 |  0.02
Output  | 5.348e-05  | 5.348e-05  | 5.348e-05  |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.10
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6327 ave        6327 max        6327 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:       538630 ave      538630 max      538630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538630
Ave neighs/atom = 134.6575
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.064463160478, Press = -1.16555464639128
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -5879.5148     -5879.5148     -6041.3624     -6041.3624      313.10514      313.10514      95355.925      95355.925     -728.72158     -728.72158    
     32000  -5882.967      -5882.967      -6043.9284     -6043.9284      311.39072      311.39072      94966.081      94966.081      371.16312      371.16312    
Loop time of 128.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.567 hours/ns, 7.810 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    | 127.72     | 127.72     | 127.72     |   0.0 | 99.75
Neigh   | 0.16004    | 0.16004    | 0.16004    |   0.0 |  0.12
Comm    | 0.025212   | 0.025212   | 0.025212   |   0.0 |  0.02
Output  | 4.8851e-05 | 4.8851e-05 | 4.8851e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.10
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6349 ave        6349 max        6349 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:       539670 ave      539670 max      539670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539670
Ave neighs/atom = 134.9175
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.091560750674, Press = -0.468698892806702
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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -5882.967      -5882.967      -6043.9284     -6043.9284      311.39072      311.39072      94966.081      94966.081      371.16312      371.16312    
     33000  -5876.6074     -5876.6074     -6041.3195     -6041.3195      318.64662      318.64662      95196.192      95196.192     -206.2592      -206.2592     
Loop time of 128.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.602 hours/ns, 7.802 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    | 127.85     | 127.85     | 127.85     |   0.0 | 99.75
Neigh   | 0.15968    | 0.15968    | 0.15968    |   0.0 |  0.12
Comm    | 0.025195   | 0.025195   | 0.025195   |   0.0 |  0.02
Output  | 5.1557e-05 | 5.1557e-05 | 5.1557e-05 |   0.0 |  0.00
Modify  | 0.12267    | 0.12267    | 0.12267    |   0.0 |  0.10
Other   |            | 0.01116    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6306 ave        6306 max        6306 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:       539084 ave      539084 max      539084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539084
Ave neighs/atom = 134.771
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
95095.4062048526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0