# 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 3.5670029968023296*${_u_distance}
variable latticeconst_converted equal 3.5670029968023296*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700299680233
Lattice spacing in x,y,z = 3.567003 3.567003 3.567003
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.67003 35.67003 35.67003)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.67003 35.67003 35.67003)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.7996524405    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*1*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.7996524405*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.7996524405 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_427873955970_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58464.896     -58464.896     -58767.999     -58767.999      293.15         293.15         45384.8        45384.8        7133.4308      7133.4308    
      1000  -58132.66      -58132.66      -58449.983     -58449.983      306.90381      306.90381      45665.826      45665.826      414.39524      414.39524    
Loop time of 1050.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 291.855 hours/ns, 0.952 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1048.8     | 1048.8     | 1048.8     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34369    | 0.34369    | 0.34369    |   0.0 |  0.03
Output  | 0.00028497 | 0.00028497 | 0.00028497 |   0.0 |  0.00
Modify  | 1.3882     | 1.3882     | 1.3882     |   0.0 |  0.13
Other   |            | 0.1773     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:    2.192e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58132.66      -58132.66      -58449.983     -58449.983      306.90381      306.90381      45665.826      45665.826      414.39524      414.39524    
      2000  -58164.192     -58164.192     -58473.988     -58473.988      299.62288      299.62288      45677.247      45677.247     -2450.9381     -2450.9381    
Loop time of 1065.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 295.900 hours/ns, 0.939 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1063.3     | 1063.3     | 1063.3     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34932    | 0.34932    | 0.34932    |   0.0 |  0.03
Output  | 0.00027726 | 0.00027726 | 0.00027726 |   0.0 |  0.00
Modify  | 1.4153     | 1.4153     | 1.4153     |   0.0 |  0.13
Other   |            | 0.1794     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191970
Ave neighs/atom = 273.99625
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58164.192     -58164.192     -58473.988     -58473.988      299.62288      299.62288      45677.247      45677.247     -2450.9381     -2450.9381    
      3000  -58150.609     -58150.609     -58453.39      -58453.39       292.83845      292.83845      45666.098      45666.098     -91.601692     -91.601692    
Loop time of 1071.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.641 hours/ns, 0.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1069.5     | 1069.5     | 1069.5     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35074    | 0.35074    | 0.35074    |   0.0 |  0.03
Output  | 0.00032381 | 0.00032381 | 0.00032381 |   0.0 |  0.00
Modify  | 1.4311     | 1.4311     | 1.4311     |   0.0 |  0.13
Other   |            | 0.1792     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191976
Ave neighs/atom = 273.997
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58150.609     -58150.609     -58453.39      -58453.39       292.83845      292.83845      45666.098      45666.098     -91.601692     -91.601692    
      4000  -58153.81      -58153.81      -58455.806     -58455.806      292.08002      292.08002      45647.407      45647.407      1130.5252      1130.5252    
Loop time of 1072.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.832 hours/ns, 0.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1070.2     | 1070.2     | 1070.2     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35224    | 0.35224    | 0.35224    |   0.0 |  0.03
Output  | 0.00031642 | 0.00031642 | 0.00031642 |   0.0 |  0.00
Modify  | 1.4402     | 1.4402     | 1.4402     |   0.0 |  0.13
Other   |            | 0.1811     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191972
Ave neighs/atom = 273.9965
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58153.81      -58153.81      -58455.806     -58455.806      292.08002      292.08002      45647.407      45647.407      1130.5252      1130.5252    
      5000  -58158.262     -58158.262     -58458.585     -58458.585      290.46134      290.46134      45648.672      45648.672      1127.5923      1127.5923    
Loop time of 1070.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.235 hours/ns, 0.935 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1068.1     | 1068.1     | 1068.1     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3497     | 0.3497     | 0.3497     |   0.0 |  0.03
Output  | 0.00028714 | 0.00028714 | 0.00028714 |   0.0 |  0.00
Modify  | 1.4292     | 1.4292     | 1.4292     |   0.0 |  0.13
Other   |            | 0.1795     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 292.527285432042, Press = -835.220321760941
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58158.262     -58158.262     -58458.585     -58458.585      290.46134      290.46134      45648.672      45648.672      1127.5923      1127.5923    
      6000  -58149.022     -58149.022     -58454.405     -58454.405      295.35453      295.35453      45699.503      45699.503     -3326.2045     -3326.2045    
Loop time of 1055.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 293.078 hours/ns, 0.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1053.1     | 1053.1     | 1053.1     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34712    | 0.34712    | 0.34712    |   0.0 |  0.03
Output  | 0.00023552 | 0.00023552 | 0.00023552 |   0.0 |  0.00
Modify  | 1.4378     | 1.4378     | 1.4378     |   0.0 |  0.14
Other   |            | 0.1771     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 292.750569993471, Press = -83.1266856117441
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58149.022     -58149.022     -58454.405     -58454.405      295.35453      295.35453      45699.503      45699.503     -3326.2045     -3326.2045    
      7000  -58159.945     -58159.945     -58462.969     -58462.969      293.07388      293.07388      45681.251      45681.251     -2142.6115     -2142.6115    
Loop time of 1051.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 292.098 hours/ns, 0.951 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1049.6     | 1049.6     | 1049.6     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3453     | 0.3453     | 0.3453     |   0.0 |  0.03
Output  | 0.0002367  | 0.0002367  | 0.0002367  |   0.0 |  0.00
Modify  | 1.4221     | 1.4221     | 1.4221     |   0.0 |  0.14
Other   |            | 0.1767     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191976
Ave neighs/atom = 273.997
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 = 293.000732970846, Press = 20.2182888132065
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58159.945     -58159.945     -58462.969     -58462.969      293.07388      293.07388      45681.251      45681.251     -2142.6115     -2142.6115    
      8000  -58150.354     -58150.354     -58454.416     -58454.416      294.07711      294.07711      45645.93       45645.93       1586.5728      1586.5728    
Loop time of 1054.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 292.984 hours/ns, 0.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1052.8     | 1052.8     | 1052.8     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34863    | 0.34863    | 0.34863    |   0.0 |  0.03
Output  | 0.00023941 | 0.00023941 | 0.00023941 |   0.0 |  0.00
Modify  | 1.4531     | 1.4531     | 1.4531     |   0.0 |  0.14
Other   |            | 0.1774     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191980
Ave neighs/atom = 273.9975
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 = 293.094443240888, Press = -2.55485126486461
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58150.354     -58150.354     -58454.416     -58454.416      294.07711      294.07711      45645.93       45645.93       1586.5728      1586.5728    
      9000  -58156.4       -58156.4       -58461.679     -58461.679      295.25436      295.25436      45652.54       45652.54       712.99956      712.99956    
Loop time of 1066.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 296.259 hours/ns, 0.938 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1064.5     | 1064.5     | 1064.5     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35266    | 0.35266    | 0.35266    |   0.0 |  0.03
Output  | 0.00023699 | 0.00023699 | 0.00023699 |   0.0 |  0.00
Modify  | 1.4694     | 1.4694     | 1.4694     |   0.0 |  0.14
Other   |            | 0.1799     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191962
Ave neighs/atom = 273.99525
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 = 293.025473744842, Press = -14.2009634686562
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58156.4       -58156.4       -58461.679     -58461.679      295.25436      295.25436      45652.54       45652.54       712.99956      712.99956    
     10000  -58156.897     -58156.897     -58454.752     -58454.752      288.07481      288.07481      45671.74       45671.74      -890.34082     -890.34082    
Loop time of 1071.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.520 hours/ns, 0.934 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1069.1     | 1069.1     | 1069.1     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35266    | 0.35266    | 0.35266    |   0.0 |  0.03
Output  | 0.00026166 | 0.00026166 | 0.00026166 |   0.0 |  0.00
Modify  | 1.4745     | 1.4745     | 1.4745     |   0.0 |  0.14
Other   |            | 0.1807     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191974
Ave neighs/atom = 273.99675
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 = 293.122446000951, Press = -13.4351093565049
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58156.897     -58156.897     -58454.752     -58454.752      288.07481      288.07481      45671.74       45671.74      -890.34082     -890.34082    
     11000  -58148.608     -58148.608     -58450.763     -58450.763      292.23284      292.23284      45681.343      45681.343     -1500.6165     -1500.6165    
Loop time of 1086.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 301.731 hours/ns, 0.921 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1084.2     | 1084.2     | 1084.2     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35512    | 0.35512    | 0.35512    |   0.0 |  0.03
Output  | 0.00028314 | 0.00028314 | 0.00028314 |   0.0 |  0.00
Modify  | 1.5118     | 1.5118     | 1.5118     |   0.0 |  0.14
Other   |            | 0.1844     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191968
Ave neighs/atom = 273.996
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 = 293.111684416083, Press = -2.97196067001141
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58148.608     -58148.608     -58450.763     -58450.763      292.23284      292.23284      45681.343      45681.343     -1500.6165     -1500.6165    
     12000  -58156.149     -58156.149     -58455.532     -58455.532      289.55238      289.55238      45641.681      45641.681      1906.2764      1906.2764    
Loop time of 1068.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 296.754 hours/ns, 0.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1066.3     | 1066.3     | 1066.3     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35022    | 0.35022    | 0.35022    |   0.0 |  0.03
Output  | 0.00024885 | 0.00024885 | 0.00024885 |   0.0 |  0.00
Modify  | 1.4647     | 1.4647     | 1.4647     |   0.0 |  0.14
Other   |            | 0.1792     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191972
Ave neighs/atom = 273.9965
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 = 293.260352729026, Press = 3.33362425441238
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58156.149     -58156.149     -58455.532     -58455.532      289.55238      289.55238      45641.681      45641.681      1906.2764      1906.2764    
     13000  -58151.185     -58151.185     -58457.464     -58457.464      296.22137      296.22137      45624.72       45624.72       3403.3483      3403.3483    
Loop time of 1067.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 296.429 hours/ns, 0.937 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1065.2     | 1065.2     | 1065.2     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35047    | 0.35047    | 0.35047    |   0.0 |  0.03
Output  | 0.0003207  | 0.0003207  | 0.0003207  |   0.0 |  0.00
Modify  | 1.4607     | 1.4607     | 1.4607     |   0.0 |  0.14
Other   |            | 0.1795     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191968
Ave neighs/atom = 273.996
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 = 293.375473065716, Press = -10.7000600337303
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58151.185     -58151.185     -58457.464     -58457.464      296.22137      296.22137      45624.72       45624.72       3403.3483      3403.3483    
     14000  -58155.855     -58155.855     -58457.746     -58457.746      291.97826      291.97826      45672.993      45672.993     -1070.348      -1070.348     
Loop time of 1065.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 296.015 hours/ns, 0.938 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1063.7     | 1063.7     | 1063.7     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35178    | 0.35178    | 0.35178    |   0.0 |  0.03
Output  | 0.00031123 | 0.00031123 | 0.00031123 |   0.0 |  0.00
Modify  | 1.4666     | 1.4666     | 1.4666     |   0.0 |  0.14
Other   |            | 0.1795     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 293.356989147124, Press = -9.42731283243999
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58155.855     -58155.855     -58457.746     -58457.746      291.97826      291.97826      45672.993      45672.993     -1070.348      -1070.348     
     15000  -58153.617     -58153.617     -58454.359     -58454.359      290.86715      290.86715      45670.406      45670.406     -671.26664     -671.26664    
Loop time of 1059.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 294.285 hours/ns, 0.944 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1057.4     | 1057.4     | 1057.4     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3495     | 0.3495     | 0.3495     |   0.0 |  0.03
Output  | 0.00031359 | 0.00031359 | 0.00031359 |   0.0 |  0.00
Modify  | 1.4607     | 1.4607     | 1.4607     |   0.0 |  0.14
Other   |            | 0.1791     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 293.352911167614, Press = -3.05481343804816
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58153.617     -58153.617     -58454.359     -58454.359      290.86715      290.86715      45670.406      45670.406     -671.26664     -671.26664    
     16000  -58157.806     -58157.806     -58457.697     -58457.697      290.0428       290.0428       45653.137      45653.137      684.91742      684.91742    
Loop time of 1070.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.281 hours/ns, 0.934 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1068.2     | 1068.2     | 1068.2     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35328    | 0.35328    | 0.35328    |   0.0 |  0.03
Output  | 0.00033143 | 0.00033143 | 0.00033143 |   0.0 |  0.00
Modify  | 1.4771     | 1.4771     | 1.4771     |   0.0 |  0.14
Other   |            | 0.1806     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191954
Ave neighs/atom = 273.99425
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 = 293.222107025105, Press = -1.55209437375503
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58157.806     -58157.806     -58457.697     -58457.697      290.0428       290.0428       45653.137      45653.137      684.91742      684.91742    
     17000  -58156.1       -58156.1       -58459.211     -58459.211      293.15727      293.15727      45647.699      45647.699      1258.9045      1258.9045    
Loop time of 1076.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 299.000 hours/ns, 0.929 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1074.4     | 1074.4     | 1074.4     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35454    | 0.35454    | 0.35454    |   0.0 |  0.03
Output  | 0.00023246 | 0.00023246 | 0.00023246 |   0.0 |  0.00
Modify  | 1.4785     | 1.4785     | 1.4785     |   0.0 |  0.14
Other   |            | 0.1809     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191962
Ave neighs/atom = 273.99525
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 = 293.239042064254, Press = -4.90810643666084
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58156.1       -58156.1       -58459.211     -58459.211      293.15727      293.15727      45647.699      45647.699      1258.9045      1258.9045    
     18000  -58147.396     -58147.396     -58455.69      -58455.69       298.1698       298.1698       45686.321      45686.321     -2033.6788     -2033.6788    
Loop time of 1074.54 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 298.484 hours/ns, 0.931 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1072.6     | 1072.6     | 1072.6     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35141    | 0.35141    | 0.35141    |   0.0 |  0.03
Output  | 0.00034176 | 0.00034176 | 0.00034176 |   0.0 |  0.00
Modify  | 1.4606     | 1.4606     | 1.4606     |   0.0 |  0.14
Other   |            | 0.1808     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191968
Ave neighs/atom = 273.996
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 = 293.305190352215, Press = -8.02659592568635
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58147.396     -58147.396     -58455.69      -58455.69       298.1698       298.1698       45686.321      45686.321     -2033.6788     -2033.6788    
     19000  -58155.482     -58155.482     -58456.38      -58456.38       291.01719      291.01719      45692.956      45692.956     -2933.187      -2933.187     
Loop time of 1079.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 299.861 hours/ns, 0.926 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1077.5     | 1077.5     | 1077.5     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35482    | 0.35482    | 0.35482    |   0.0 |  0.03
Output  | 0.00023744 | 0.00023744 | 0.00023744 |   0.0 |  0.00
Modify  | 1.4868     | 1.4868     | 1.4868     |   0.0 |  0.14
Other   |            | 0.1817     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191968
Ave neighs/atom = 273.996
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 = 293.326519215364, Press = 0.261442243316962
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58155.482     -58155.482     -58456.38      -58456.38       291.01719      291.01719      45692.956      45692.956     -2933.187      -2933.187     
     20000  -58149.936     -58149.936     -58457.394     -58457.394      297.36189      297.36189      45646.753      45646.753      1468.0261      1468.0261    
Loop time of 1079.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 299.932 hours/ns, 0.926 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1077.7     | 1077.7     | 1077.7     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35344    | 0.35344    | 0.35344    |   0.0 |  0.03
Output  | 0.00034964 | 0.00034964 | 0.00034964 |   0.0 |  0.00
Modify  | 1.4878     | 1.4878     | 1.4878     |   0.0 |  0.14
Other   |            | 0.1828     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191962
Ave neighs/atom = 273.99525
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 = 293.325562545229, Press = 1.31680928224346
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58149.936     -58149.936     -58457.394     -58457.394      297.36189      297.36189      45646.753      45646.753      1468.0261      1468.0261    
     21000  -58156.141     -58156.141     -58456.628     -58456.628      290.62007      290.62007      45646.227      45646.227      1459.0965      1459.0965    
Loop time of 1074.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 298.356 hours/ns, 0.931 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1072.1     | 1072.1     | 1072.1     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35159    | 0.35159    | 0.35159    |   0.0 |  0.03
Output  | 0.00030768 | 0.00030768 | 0.00030768 |   0.0 |  0.00
Modify  | 1.4699     | 1.4699     | 1.4699     |   0.0 |  0.14
Other   |            | 0.1811     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.998
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 = 293.266380518461, Press = -3.37175808948122
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58156.141     -58156.141     -58456.628     -58456.628      290.62007      290.62007      45646.227      45646.227      1459.0965      1459.0965    
     22000  -58152.39      -58152.39      -58457.713     -58457.713      295.29685      295.29685      45665.397      45665.397     -265.99874     -265.99874    
Loop time of 1082.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 300.812 hours/ns, 0.923 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1080.9     | 1080.9     | 1080.9     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35295    | 0.35295    | 0.35295    |   0.0 |  0.03
Output  | 0.00023791 | 0.00023791 | 0.00023791 |   0.0 |  0.00
Modify  | 1.4852     | 1.4852     | 1.4852     |   0.0 |  0.14
Other   |            | 0.1812     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191984
Ave neighs/atom = 273.998
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 = 293.221649511992, Press = -3.30493567373133
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58152.39      -58152.39      -58457.713     -58457.713      295.29685      295.29685      45665.397      45665.397     -265.99874     -265.99874    
     23000  -58155.46      -58155.46      -58456.905     -58456.905      291.54578      291.54578      45667.099      45667.099     -506.50314     -506.50314    
Loop time of 1080.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 300.141 hours/ns, 0.925 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1078.5     | 1078.5     | 1078.5     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35163    | 0.35163    | 0.35163    |   0.0 |  0.03
Output  | 0.00023626 | 0.00023626 | 0.00023626 |   0.0 |  0.00
Modify  | 1.4703     | 1.4703     | 1.4703     |   0.0 |  0.14
Other   |            | 0.1805     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191982
Ave neighs/atom = 273.99775
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 = 293.202230164418, Press = -2.08766429356732
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58155.46      -58155.46      -58456.905     -58456.905      291.54578      291.54578      45667.099      45667.099     -506.50314     -506.50314    
     24000  -58152.85      -58152.85      -58458.359     -58458.359      295.47661      295.47661      45655.186      45655.186      526.92301      526.92301    
Loop time of 1089.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.079 ns/day, 302.716 hours/ns, 0.918 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1087.7     | 1087.7     | 1087.7     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35488    | 0.35488    | 0.35488    |   0.0 |  0.03
Output  | 0.00028805 | 0.00028805 | 0.00028805 |   0.0 |  0.00
Modify  | 1.4951     | 1.4951     | 1.4951     |   0.0 |  0.14
Other   |            | 0.1823     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191960
Ave neighs/atom = 273.995
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 = 293.211524499131, Press = -0.843760437318694
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58152.85      -58152.85      -58458.359     -58458.359      295.47661      295.47661      45655.186      45655.186      526.92301      526.92301    
     25000  -58146.419     -58146.419     -58451.462     -58451.462      295.02615      295.02615      45646.252      45646.252      1755.1938      1755.1938    
Loop time of 1070.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.237 hours/ns, 0.935 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1068.1     | 1068.1     | 1068.1     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34769    | 0.34769    | 0.34769    |   0.0 |  0.03
Output  | 0.00028383 | 0.00028383 | 0.00028383 |   0.0 |  0.00
Modify  | 1.4654     | 1.4654     | 1.4654     |   0.0 |  0.14
Other   |            | 0.1811     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 293.238450841561, Press = -3.02972064785878
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58146.419     -58146.419     -58451.462     -58451.462      295.02615      295.02615      45646.252      45646.252      1755.1938      1755.1938    
     26000  -58159.282     -58159.282     -58461.151     -58461.151      291.95621      291.95621      45672.29       45672.29      -1317.7238     -1317.7238    
Loop time of 1081.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 300.540 hours/ns, 0.924 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1079.9     | 1079.9     | 1079.9     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35409    | 0.35409    | 0.35409    |   0.0 |  0.03
Output  | 0.00023822 | 0.00023822 | 0.00023822 |   0.0 |  0.00
Modify  | 1.4869     | 1.4869     | 1.4869     |   0.0 |  0.14
Other   |            | 0.1806     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191982
Ave neighs/atom = 273.99775
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 = 293.26441968574, Press = -5.0949003087019
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58159.282     -58159.282     -58461.151     -58461.151      291.95621      291.95621      45672.29       45672.29      -1317.7238     -1317.7238    
     27000  -58153.152     -58153.152     -58456.797     -58456.797      293.67431      293.67431      45693.052      45693.052     -2967.8987     -2967.8987    
Loop time of 1070.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.452 hours/ns, 0.934 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1068.8     | 1068.8     | 1068.8     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35263    | 0.35263    | 0.35263    |   0.0 |  0.03
Output  | 0.00031578 | 0.00031578 | 0.00031578 |   0.0 |  0.00
Modify  | 1.4682     | 1.4682     | 1.4682     |   0.0 |  0.14
Other   |            | 0.1805     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191968
Ave neighs/atom = 273.996
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 = 293.212582274201, Press = -0.902222154594095
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58153.152     -58153.152     -58456.797     -58456.797      293.67431      293.67431      45693.052      45693.052     -2967.8987     -2967.8987    
     28000  -58159.411     -58159.411     -58458.041     -58458.041      288.82433      288.82433      45650.778      45650.778      817.57967      817.57967    
Loop time of 1082.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 300.570 hours/ns, 0.924 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1080       | 1080       | 1080       |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35366    | 0.35366    | 0.35366    |   0.0 |  0.03
Output  | 0.00023985 | 0.00023985 | 0.00023985 |   0.0 |  0.00
Modify  | 1.4813     | 1.4813     | 1.4813     |   0.0 |  0.14
Other   |            | 0.1819     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191948
Ave neighs/atom = 273.9935
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 = 293.17745479493, Press = 1.05532873277641
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58159.411     -58159.411     -58458.041     -58458.041      288.82433      288.82433      45650.778      45650.778      817.57967      817.57967    
     29000  -58148.648     -58148.648     -58454.445     -58454.445      295.7552       295.7552       45647.17       45647.17       1659.114       1659.114     
Loop time of 1080.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 300.018 hours/ns, 0.926 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1078       | 1078       | 1078       |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35367    | 0.35367    | 0.35367    |   0.0 |  0.03
Output  | 0.00028816 | 0.00028816 | 0.00028816 |   0.0 |  0.00
Modify  | 1.4821     | 1.4821     | 1.4821     |   0.0 |  0.14
Other   |            | 0.1809     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191962
Ave neighs/atom = 273.99525
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 = 293.185395214286, Press = -2.12012549165044
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58148.648     -58148.648     -58454.445     -58454.445      295.7552       295.7552       45647.17       45647.17       1659.114       1659.114     
     30000  -58156.749     -58156.749     -58461.792     -58461.792      295.02681      295.02681      45660.576      45660.576     -237.83764     -237.83764    
Loop time of 1080.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 300.074 hours/ns, 0.926 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1078.2     | 1078.2     | 1078.2     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35647    | 0.35647    | 0.35647    |   0.0 |  0.03
Output  | 0.00023835 | 0.00023835 | 0.00023835 |   0.0 |  0.00
Modify  | 1.4915     | 1.4915     | 1.4915     |   0.0 |  0.14
Other   |            | 0.1826     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191974
Ave neighs/atom = 273.99675
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 = 293.200462102773, Press = -2.55782146149746
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58156.749     -58156.749     -58461.792     -58461.792      295.02681      295.02681      45660.576      45660.576     -237.83764     -237.83764    
     31000  -58145.292     -58145.292     -58453.941     -58453.941      298.51343      298.51343      45671.973      45671.973     -777.35978     -777.35978    
Loop time of 1077.47 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.080 ns/day, 299.299 hours/ns, 0.928 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1075.5     | 1075.5     | 1075.5     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35324    | 0.35324    | 0.35324    |   0.0 |  0.03
Output  | 0.00023878 | 0.00023878 | 0.00023878 |   0.0 |  0.00
Modify  | 1.4758     | 1.4758     | 1.4758     |   0.0 |  0.14
Other   |            | 0.181      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191974
Ave neighs/atom = 273.99675
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 = 293.247107506867, Press = -1.76081615852847
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58145.292     -58145.292     -58453.941     -58453.941      298.51343      298.51343      45671.973      45671.973     -777.35978     -777.35978    
     32000  -58155.079     -58155.079     -58456.15      -58456.15       291.18536      291.18536      45655.805      45655.805      569.84117      569.84117    
Loop time of 1071.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 297.662 hours/ns, 0.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1069.6     | 1069.6     | 1069.6     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35241    | 0.35241    | 0.35241    |   0.0 |  0.03
Output  | 0.00023698 | 0.00023698 | 0.00023698 |   0.0 |  0.00
Modify  | 1.467      | 1.467      | 1.467      |   0.0 |  0.14
Other   |            | 0.1807     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191962
Ave neighs/atom = 273.99525
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 = 293.260193654316, Press = -0.733596084625225
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58155.079     -58155.079     -58456.15      -58456.15       291.18536      291.18536      45655.805      45655.805      569.84117      569.84117    
     33000  -58154.947     -58154.947     -58460.808     -58460.808      295.81706      295.81706      45637.811      45637.811      1975.1314      1975.1314    
Loop time of 1064.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 295.644 hours/ns, 0.940 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1062.3     | 1062.3     | 1062.3     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35238    | 0.35238    | 0.35238    |   0.0 |  0.03
Output  | 0.00024302 | 0.00024302 | 0.00024302 |   0.0 |  0.00
Modify  | 1.4604     | 1.4604     | 1.4604     |   0.0 |  0.14
Other   |            | 0.1807     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.999
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 = 293.305532553925, Press = -2.18882978591729
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58154.947     -58154.947     -58460.808     -58460.808      295.81706      295.81706      45637.811      45637.811      1975.1314      1975.1314    
     34000  -58152.32      -58152.32      -58454.708     -58454.708      292.45792      292.45792      45671.578      45671.578     -842.97078     -842.97078    
Loop time of 1060.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 294.688 hours/ns, 0.943 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1058.9     | 1058.9     | 1058.9     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35072    | 0.35072    | 0.35072    |   0.0 |  0.03
Output  | 0.00024327 | 0.00024327 | 0.00024327 |   0.0 |  0.00
Modify  | 1.4642     | 1.4642     | 1.4642     |   0.0 |  0.14
Other   |            | 0.1819     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 293.290823443203, Press = -3.79463298093754
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58152.32      -58152.32      -58454.708     -58454.708      292.45792      292.45792      45671.578      45671.578     -842.97078     -842.97078    
     35000  -58159.311     -58159.311     -58457.566     -58457.566      288.46128      288.46128      45692.234      45692.234     -2978.6284     -2978.6284    
Loop time of 1061.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 294.761 hours/ns, 0.942 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1059.2     | 1059.2     | 1059.2     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34887    | 0.34887    | 0.34887    |   0.0 |  0.03
Output  | 0.00023485 | 0.00023485 | 0.00023485 |   0.0 |  0.00
Modify  | 1.4578     | 1.4578     | 1.4578     |   0.0 |  0.14
Other   |            | 0.1806     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191956
Ave neighs/atom = 273.9945
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 = 293.290872525178, Press = -1.0272358048272
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58159.311     -58159.311     -58457.566     -58457.566      288.46128      288.46128      45692.234      45692.234     -2978.6284     -2978.6284    
     36000  -58155.673     -58155.673     -58458.941     -58458.941      293.31007      293.31007      45651.945      45651.945      869.45289      869.45289    
Loop time of 1066.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 296.133 hours/ns, 0.938 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1064.1     | 1064.1     | 1064.1     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34776    | 0.34776    | 0.34776    |   0.0 |  0.03
Output  | 0.0002397  | 0.0002397  | 0.0002397  |   0.0 |  0.00
Modify  | 1.4592     | 1.4592     | 1.4592     |   0.0 |  0.14
Other   |            | 0.1802     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19195e+06 ave 2.19195e+06 max 2.19195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191948
Ave neighs/atom = 273.9935
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 = 293.311390399535, Press = 0.856523862781882
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58155.673     -58155.673     -58458.941     -58458.941      293.31007      293.31007      45651.945      45651.945      869.45289      869.45289    
     37000  -58153.866     -58153.866     -58454.272     -58454.272      290.54109      290.54109      45642.948      45642.948      1878.315       1878.315     
Loop time of 1065.54 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 295.984 hours/ns, 0.938 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1063.6     | 1063.6     | 1063.6     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35198    | 0.35198    | 0.35198    |   0.0 |  0.03
Output  | 0.00025946 | 0.00025946 | 0.00025946 |   0.0 |  0.00
Modify  | 1.4533     | 1.4533     | 1.4533     |   0.0 |  0.14
Other   |            | 0.1802     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191978
Ave neighs/atom = 273.99725
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 = 293.326977149111, Press = -1.64138877527595
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58153.866     -58153.866     -58454.272     -58454.272      290.54109      290.54109      45642.948      45642.948      1878.315       1878.315     
     38000  -58160.002     -58160.002     -58461.555     -58461.555      291.65017      291.65017      45662.384      45662.384     -430.54498     -430.54498    
Loop time of 1062.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 295.040 hours/ns, 0.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1060.2     | 1060.2     | 1060.2     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34935    | 0.34935    | 0.34935    |   0.0 |  0.03
Output  | 0.00028327 | 0.00028327 | 0.00028327 |   0.0 |  0.00
Modify  | 1.4574     | 1.4574     | 1.4574     |   0.0 |  0.14
Other   |            | 0.1797     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191974
Ave neighs/atom = 273.99675
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 = 293.326106894197, Press = -2.08907341793074
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58160.002     -58160.002     -58461.555     -58461.555      291.65017      291.65017      45662.384      45662.384     -430.54498     -430.54498    
     39000  -58152.381     -58152.381     -58456.928     -58456.928      294.54704      294.54704      45670.175      45670.175     -816.5836      -816.5836     
Loop time of 1056.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 293.588 hours/ns, 0.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1054.9     | 1054.9     | 1054.9     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35123    | 0.35123    | 0.35123    |   0.0 |  0.03
Output  | 0.00038249 | 0.00038249 | 0.00038249 |   0.0 |  0.00
Modify  | 1.4609     | 1.4609     | 1.4609     |   0.0 |  0.14
Other   |            | 0.1791     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191974
Ave neighs/atom = 273.99675
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 = 293.273272684862, Press = -1.27728179653533
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58152.381     -58152.381     -58456.928     -58456.928      294.54704      294.54704      45670.175      45670.175     -816.5836      -816.5836     
     40000  -58156.659     -58156.659     -58455.566     -58455.566      289.09215      289.09215      45658.21       45658.21       319.13376      319.13376    
Loop time of 1054.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 292.982 hours/ns, 0.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1052.8     | 1052.8     | 1052.8     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35023    | 0.35023    | 0.35023    |   0.0 |  0.03
Output  | 0.0003634  | 0.0003634  | 0.0003634  |   0.0 |  0.00
Modify  | 1.4467     | 1.4467     | 1.4467     |   0.0 |  0.14
Other   |            | 0.179      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191972
Ave neighs/atom = 273.9965
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 = 293.259289558469, Press = -0.52602208565731
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -58156.659     -58156.659     -58455.566     -58455.566      289.09215      289.09215      45658.21       45658.21       319.13376      319.13376    
     41000  -58150.058     -58150.058     -58456.538     -58456.538      296.41679      296.41679      45631.903      45631.903      2880.7266      2880.7266    
Loop time of 1055.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 293.305 hours/ns, 0.947 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1053.9     | 1053.9     | 1053.9     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34984    | 0.34984    | 0.34984    |   0.0 |  0.03
Output  | 0.0002379  | 0.0002379  | 0.0002379  |   0.0 |  0.00
Modify  | 1.4446     | 1.4446     | 1.4446     |   0.0 |  0.14
Other   |            | 0.1789     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19196e+06 ave 2.19196e+06 max 2.19196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191956
Ave neighs/atom = 273.9945
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 = 293.256235678781, Press = -1.53931780021784
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58150.058     -58150.058     -58456.538     -58456.538      296.41679      296.41679      45631.903      45631.903      2880.7266      2880.7266    
     42000  -58164.503     -58164.503     -58460.087     -58460.087      285.87773      285.87773      45662.58       45662.58      -497.92318     -497.92318    
Loop time of 1060.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.082 ns/day, 294.476 hours/ns, 0.943 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1058.1     | 1058.1     | 1058.1     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35104    | 0.35104    | 0.35104    |   0.0 |  0.03
Output  | 0.00033063 | 0.00033063 | 0.00033063 |   0.0 |  0.00
Modify  | 1.4467     | 1.4467     | 1.4467     |   0.0 |  0.14
Other   |            | 0.1789     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191976
Ave neighs/atom = 273.997
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 = 293.233995775883, Press = -3.70541325157034
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58164.503     -58164.503     -58460.087     -58460.087      285.87773      285.87773      45662.58       45662.58      -497.92318     -497.92318    
     43000  -58153.066     -58153.066     -58455.6       -58455.6        292.59946      292.59946      45694.808      45694.808     -3044.2513     -3044.2513    
Loop time of 1065.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 295.842 hours/ns, 0.939 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1063       | 1063       | 1063       |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34902    | 0.34902    | 0.34902    |   0.0 |  0.03
Output  | 0.0002364  | 0.0002364  | 0.0002364  |   0.0 |  0.00
Modify  | 1.4609     | 1.4609     | 1.4609     |   0.0 |  0.14
Other   |            | 0.1795     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19197e+06 ave 2.19197e+06 max 2.19197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191966
Ave neighs/atom = 273.99575
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 = 293.213279269126, Press = -1.2537067321012
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58153.066     -58153.066     -58455.6       -58455.6        292.59946      292.59946      45694.808      45694.808     -3044.2513     -3044.2513    
     44000  -58156.114     -58156.114     -58456.66      -58456.66       290.67696      290.67696      45660.485      45660.485      79.857799      79.857799    
Loop time of 1062.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.081 ns/day, 295.273 hours/ns, 0.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1061       | 1061       | 1061       |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34963    | 0.34963    | 0.34963    |   0.0 |  0.03
Output  | 0.00024026 | 0.00024026 | 0.00024026 |   0.0 |  0.00
Modify  | 1.4502     | 1.4502     | 1.4502     |   0.0 |  0.14
Other   |            | 0.1786     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  2.19194e+06 ave 2.19194e+06 max 2.19194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191936
Ave neighs/atom = 273.992
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
45661.2457154548

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0