# 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 = 3.5670030 3.5670030 3.5670030
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030)
  create_atoms CPU = 0.002 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_001
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_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 436.038 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.198 ns/day, 121.122 hours/ns, 2.293 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 435.18     | 435.18     | 435.18     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11781    | 0.11781    | 0.11781    |   0.0 |  0.03
Output  | 0.0002427  | 0.0002427  | 0.0002427  |   0.0 |  0.00
Modify  | 0.63866    | 0.63866    | 0.63866    |   0.0 |  0.15
Other   |            | 0.101      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.19200e+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 = 274.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 432.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.200 ns/day, 120.026 hours/ns, 2.314 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    | 431.25     | 431.25     | 431.25     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11494    | 0.11494    | 0.11494    |   0.0 |  0.03
Output  | 0.00017249 | 0.00017249 | 0.00017249 |   0.0 |  0.00
Modify  | 0.62681    | 0.62681    | 0.62681    |   0.0 |  0.15
Other   |            | 0.1002     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 432.101 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.200 ns/day, 120.028 hours/ns, 2.314 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    | 431.26     | 431.26     | 431.26     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11379    | 0.11379    | 0.11379    |   0.0 |  0.03
Output  | 0.00016301 | 0.00016301 | 0.00016301 |   0.0 |  0.00
Modify  | 0.62912    | 0.62912    | 0.62912    |   0.0 |  0.15
Other   |            | 0.09929    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 414.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.209 ns/day, 115.038 hours/ns, 2.415 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 413.34     | 413.34     | 413.34     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.03
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.59167    | 0.59167    | 0.59167    |   0.0 |  0.14
Other   |            | 0.09506    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  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 409.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.828 hours/ns, 2.440 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409        | 409        | 409        |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11063    | 0.11063    | 0.11063    |   0.0 |  0.03
Output  | 0.00013321 | 0.00013321 | 0.00013321 |   0.0 |  0.00
Modify  | 0.57864    | 0.57864    | 0.57864    |   0.0 |  0.14
Other   |            | 0.09256    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 492.589 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.175 ns/day, 136.830 hours/ns, 2.030 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    | 491.61     | 491.61     | 491.61     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13187    | 0.13187    | 0.13187    |   0.0 |  0.03
Output  | 0.00047067 | 0.00047067 | 0.00047067 |   0.0 |  0.00
Modify  | 0.73807    | 0.73807    | 0.73807    |   0.0 |  0.15
Other   |            | 0.1128     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 821.223 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.105 ns/day, 228.117 hours/ns, 1.218 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    | 819.62     | 819.62     | 819.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21809    | 0.21809    | 0.21809    |   0.0 |  0.03
Output  | 0.00026792 | 0.00026792 | 0.00026792 |   0.0 |  0.00
Modify  | 1.2031     | 1.2031     | 1.2031     |   0.0 |  0.15
Other   |            | 0.1856     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99700
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
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 812.804 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 225.779 hours/ns, 1.230 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    | 811.23     | 811.23     | 811.23     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21815    | 0.21815    | 0.21815    |   0.0 |  0.03
Output  | 0.00032482 | 0.00032482 | 0.00032482 |   0.0 |  0.00
Modify  | 1.1804     | 1.1804     | 1.1804     |   0.0 |  0.15
Other   |            | 0.179      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99750
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
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 696.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.124 ns/day, 193.516 hours/ns, 1.435 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 695.28     | 695.28     | 695.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18806    | 0.18806    | 0.18806    |   0.0 |  0.03
Output  | 0.00026995 | 0.00026995 | 0.00026995 |   0.0 |  0.00
Modify  | 1.0146     | 1.0146     | 1.0146     |   0.0 |  0.15
Other   |            | 0.1765     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 800.425 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.340 hours/ns, 1.249 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    | 798.88     | 798.88     | 798.88     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2175     | 0.2175     | 0.2175     |   0.0 |  0.03
Output  | 0.00023605 | 0.00023605 | 0.00023605 |   0.0 |  0.00
Modify  | 1.1464     | 1.1464     | 1.1464     |   0.0 |  0.14
Other   |            | 0.1841     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 779.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.111 ns/day, 216.572 hours/ns, 1.283 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    | 778.14     | 778.14     | 778.14     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20861    | 0.20861    | 0.20861    |   0.0 |  0.03
Output  | 0.00023591 | 0.00023591 | 0.00023591 |   0.0 |  0.00
Modify  | 1.1357     | 1.1357     | 1.1357     |   0.0 |  0.15
Other   |            | 0.1757     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99600
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
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 808.249 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.514 hours/ns, 1.237 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    | 806.69     | 806.69     | 806.69     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21855    | 0.21855    | 0.21855    |   0.0 |  0.03
Output  | 0.00022213 | 0.00022213 | 0.00022213 |   0.0 |  0.00
Modify  | 1.1621     | 1.1621     | 1.1621     |   0.0 |  0.14
Other   |            | 0.181      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99650
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
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 805.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 223.762 hours/ns, 1.241 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 803.99     | 803.99     | 803.99     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21786    | 0.21786    | 0.21786    |   0.0 |  0.03
Output  | 0.00024111 | 0.00024111 | 0.00024111 |   0.0 |  0.00
Modify  | 1.1571     | 1.1571     | 1.1571     |   0.0 |  0.14
Other   |            | 0.1807     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99600
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
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 784.328 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.869 hours/ns, 1.275 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 782.8      | 782.8      | 782.8      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20942    | 0.20942    | 0.20942    |   0.0 |  0.03
Output  | 0.000239   | 0.000239   | 0.000239   |   0.0 |  0.00
Modify  | 1.1409     | 1.1409     | 1.1409     |   0.0 |  0.15
Other   |            | 0.1812     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 812.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 225.797 hours/ns, 1.230 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 811.31     | 811.31     | 811.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21686    | 0.21686    | 0.21686    |   0.0 |  0.03
Output  | 0.00034665 | 0.00034665 | 0.00034665 |   0.0 |  0.00
Modify  | 1.165      | 1.165      | 1.165      |   0.0 |  0.14
Other   |            | 0.1785     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 727.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.119 ns/day, 201.966 hours/ns, 1.375 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 725.68     | 725.68     | 725.68     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19324    | 0.19324    | 0.19324    |   0.0 |  0.03
Output  | 0.00023861 | 0.00023861 | 0.00023861 |   0.0 |  0.00
Modify  | 1.0418     | 1.0418     | 1.0418     |   0.0 |  0.14
Other   |            | 0.1629     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 643.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.134 ns/day, 178.626 hours/ns, 1.555 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 641.79     | 641.79     | 641.79     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17157    | 0.17157    | 0.17157    |   0.0 |  0.03
Output  | 0.00033551 | 0.00033551 | 0.00033551 |   0.0 |  0.00
Modify  | 0.94133    | 0.94133    | 0.94133    |   0.0 |  0.15
Other   |            | 0.1529     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 807.977 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.438 hours/ns, 1.238 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 806.45     | 806.45     | 806.45     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21364    | 0.21364    | 0.21364    |   0.0 |  0.03
Output  | 0.00024184 | 0.00024184 | 0.00024184 |   0.0 |  0.00
Modify  | 1.141      | 1.141      | 1.141      |   0.0 |  0.14
Other   |            | 0.1686     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99600
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
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 807.005 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.168 hours/ns, 1.239 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 805.46     | 805.46     | 805.46     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21542    | 0.21542    | 0.21542    |   0.0 |  0.03
Output  | 0.00021964 | 0.00021964 | 0.00021964 |   0.0 |  0.00
Modify  | 1.1482     | 1.1482     | 1.1482     |   0.0 |  0.14
Other   |            | 0.1778     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99600
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
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 585.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.553 hours/ns, 1.709 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 584.04     | 584.04     | 584.04     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15815    | 0.15815    | 0.15815    |   0.0 |  0.03
Output  | 0.00015789 | 0.00015789 | 0.00015789 |   0.0 |  0.00
Modify  | 0.85694    | 0.85694    | 0.85694    |   0.0 |  0.15
Other   |            | 0.1368     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 447.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.229 hours/ns, 2.236 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.32     | 446.32     | 446.32     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12214    | 0.12214    | 0.12214    |   0.0 |  0.03
Output  | 0.00011704 | 0.00011704 | 0.00011704 |   0.0 |  0.00
Modify  | 0.67036    | 0.67036    | 0.67036    |   0.0 |  0.15
Other   |            | 0.1081     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99800
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
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 446.297 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.972 hours/ns, 2.241 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    | 445.4      | 445.4      | 445.4      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1208     | 0.1208     | 0.1208     |   0.0 |  0.03
Output  | 0.00013166 | 0.00013166 | 0.00013166 |   0.0 |  0.00
Modify  | 0.6688     | 0.6688     | 0.6688     |   0.0 |  0.15
Other   |            | 0.105      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99800
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
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 447.201 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.222 hours/ns, 2.236 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.29     | 446.29     | 446.29     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12464    | 0.12464    | 0.12464    |   0.0 |  0.03
Output  | 0.00013166 | 0.00013166 | 0.00013166 |   0.0 |  0.00
Modify  | 0.67358    | 0.67358    | 0.67358    |   0.0 |  0.15
Other   |            | 0.1102     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 456.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.189 ns/day, 126.889 hours/ns, 2.189 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 455.88     | 455.88     | 455.88     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1245     | 0.1245     | 0.1245     |   0.0 |  0.03
Output  | 0.00014091 | 0.00014091 | 0.00014091 |   0.0 |  0.00
Modify  | 0.6822     | 0.6822     | 0.6822     |   0.0 |  0.15
Other   |            | 0.1097     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99500
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
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 417.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.207 ns/day, 115.917 hours/ns, 2.396 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 416.47     | 416.47     | 416.47     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1157     | 0.1157     | 0.1157     |   0.0 |  0.03
Output  | 0.00013552 | 0.00013552 | 0.00013552 |   0.0 |  0.00
Modify  | 0.61279    | 0.61279    | 0.61279    |   0.0 |  0.15
Other   |            | 0.09966    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 434.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.199 ns/day, 120.814 hours/ns, 2.299 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 434.06     | 434.06     | 434.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1186     | 0.1186     | 0.1186     |   0.0 |  0.03
Output  | 0.00013585 | 0.00013585 | 0.00013585 |   0.0 |  0.00
Modify  | 0.64902    | 0.64902    | 0.64902    |   0.0 |  0.15
Other   |            | 0.1045     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 466.672 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.185 ns/day, 129.631 hours/ns, 2.143 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 465.73     | 465.73     | 465.73     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.03
Output  | 0.00013867 | 0.00013867 | 0.00013867 |   0.0 |  0.00
Modify  | 0.70077    | 0.70077    | 0.70077    |   0.0 |  0.15
Other   |            | 0.1153     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99600
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
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 449.149 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.192 ns/day, 124.764 hours/ns, 2.226 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 448.25     | 448.25     | 448.25     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.03
Output  | 0.00013188 | 0.00013188 | 0.00013188 |   0.0 |  0.00
Modify  | 0.66933    | 0.66933    | 0.66933    |   0.0 |  0.15
Other   |            | 0.108      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99350
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
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 410.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.990 hours/ns, 2.437 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.55     | 409.55     | 409.55     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.03
Output  | 0.00022676 | 0.00022676 | 0.00022676 |   0.0 |  0.00
Modify  | 0.6011     | 0.6011     | 0.6011     |   0.0 |  0.15
Other   |            | 0.09721    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 402.538 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.816 hours/ns, 2.484 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.75     | 401.75     | 401.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11003    | 0.11003    | 0.11003    |   0.0 |  0.03
Output  | 0.00013725 | 0.00013725 | 0.00013725 |   0.0 |  0.00
Modify  | 0.58603    | 0.58603    | 0.58603    |   0.0 |  0.15
Other   |            | 0.09622    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 429.504 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.201 ns/day, 119.307 hours/ns, 2.328 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 428.66     | 428.66     | 428.66     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11736    | 0.11736    | 0.11736    |   0.0 |  0.03
Output  | 0.00012809 | 0.00012809 | 0.00012809 |   0.0 |  0.00
Modify  | 0.6272     | 0.6272     | 0.6272     |   0.0 |  0.15
Other   |            | 0.1018     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 426.563 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.203 ns/day, 118.490 hours/ns, 2.344 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 425.72     | 425.72     | 425.72     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11558    | 0.11558    | 0.11558    |   0.0 |  0.03
Output  | 0.00013028 | 0.00013028 | 0.00013028 |   0.0 |  0.00
Modify  | 0.62442    | 0.62442    | 0.62442    |   0.0 |  0.15
Other   |            | 0.102      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 413.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.209 ns/day, 114.978 hours/ns, 2.416 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 413.1      | 413.1      | 413.1      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11295    | 0.11295    | 0.11295    |   0.0 |  0.03
Output  | 0.00013196 | 0.00013196 | 0.00013196 |   0.0 |  0.00
Modify  | 0.60713    | 0.60713    | 0.60713    |   0.0 |  0.15
Other   |            | 0.09922    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99900
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
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 437.363 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.198 ns/day, 121.490 hours/ns, 2.286 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 436.5      | 436.5      | 436.5      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11874    | 0.11874    | 0.11874    |   0.0 |  0.03
Output  | 0.00014028 | 0.00014028 | 0.00014028 |   0.0 |  0.00
Modify  | 0.63996    | 0.63996    | 0.63996    |   0.0 |  0.15
Other   |            | 0.1037     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 468.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.185 ns/day, 130.011 hours/ns, 2.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 467.11     | 467.11     | 467.11     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12809    | 0.12809    | 0.12809    |   0.0 |  0.03
Output  | 0.00013175 | 0.00013175 | 0.00013175 |   0.0 |  0.00
Modify  | 0.68893    | 0.68893    | 0.68893    |   0.0 |  0.15
Other   |            | 0.1125     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99450
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
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 413.461 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.209 ns/day, 114.850 hours/ns, 2.419 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.64     | 412.64     | 412.64     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11177    | 0.11177    | 0.11177    |   0.0 |  0.03
Output  | 0.00013052 | 0.00013052 | 0.00013052 |   0.0 |  0.00
Modify  | 0.60048    | 0.60048    | 0.60048    |   0.0 |  0.15
Other   |            | 0.1105     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99350
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
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 403.473 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.076 hours/ns, 2.478 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.67     | 402.67     | 402.67     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1103     | 0.1103     | 0.1103     |   0.0 |  0.03
Output  | 0.00013704 | 0.00013704 | 0.00013704 |   0.0 |  0.00
Modify  | 0.59181    | 0.59181    | 0.59181    |   0.0 |  0.15
Other   |            | 0.09621    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 405.576 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.660 hours/ns, 2.466 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.78     | 404.78     | 404.78     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11034    | 0.11034    | 0.11034    |   0.0 |  0.03
Output  | 0.00013074 | 0.00013074 | 0.00013074 |   0.0 |  0.00
Modify  | 0.59083    | 0.59083    | 0.59083    |   0.0 |  0.15
Other   |            | 0.09639    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 521.331 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.166 ns/day, 144.814 hours/ns, 1.918 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    | 520.3      | 520.3      | 520.3      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13955    | 0.13955    | 0.13955    |   0.0 |  0.03
Output  | 0.00024852 | 0.00024852 | 0.00024852 |   0.0 |  0.00
Modify  | 0.76657    | 0.76657    | 0.76657    |   0.0 |  0.15
Other   |            | 0.1243     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 512.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.169 ns/day, 142.239 hours/ns, 1.953 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    | 511.05     | 511.05     | 511.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13749    | 0.13749    | 0.13749    |   0.0 |  0.03
Output  | 0.00031278 | 0.00031278 | 0.00031278 |   0.0 |  0.00
Modify  | 0.75045    | 0.75045    | 0.75045    |   0.0 |  0.15
Other   |            | 0.1196     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99650
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
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 815.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 226.639 hours/ns, 1.226 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 814.31     | 814.31     | 814.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21315    | 0.21315    | 0.21315    |   0.0 |  0.03
Output  | 0.00014104 | 0.00014104 | 0.00014104 |   0.0 |  0.00
Modify  | 1.1972     | 1.1972     | 1.1972     |   0.0 |  0.15
Other   |            | 0.1804     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99450
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
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 802.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.839 hours/ns, 1.247 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 800.66     | 800.66     | 800.66     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20949    | 0.20949    | 0.20949    |   0.0 |  0.03
Output  | 0.00014422 | 0.00014422 | 0.00014422 |   0.0 |  0.00
Modify  | 1.1687     | 1.1687     | 1.1687     |   0.0 |  0.15
Other   |            | 0.1773     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99700
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
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 768.508 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.112 ns/day, 213.475 hours/ns, 1.301 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 767.01     | 767.01     | 767.01     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20328    | 0.20328    | 0.20328    |   0.0 |  0.03
Output  | 0.00021851 | 0.00021851 | 0.00021851 |   0.0 |  0.00
Modify  | 1.1244     | 1.1244     | 1.1244     |   0.0 |  0.15
Other   |            | 0.1713     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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
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 751.326 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.702 hours/ns, 1.331 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 749.86     | 749.86     | 749.86     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19654    | 0.19654    | 0.19654    |   0.0 |  0.03
Output  | 0.00025561 | 0.00025561 | 0.00025561 |   0.0 |  0.00
Modify  | 1.1033     | 1.1033     | 1.1033     |   0.0 |  0.15
Other   |            | 0.169      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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 = 273.99200
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