# 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 3.143073618412018*${_u_distance}
variable latticeconst_converted equal 3.143073618412018*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14307361841202
Lattice spacing in x,y,z = 3.1430736 3.1430736 3.1430736
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 (31.430736 31.430736 31.430736)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.430736 31.430736 31.430736)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31050.1469652883    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31050.1469652883/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31050.1469652883/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31050.1469652883/(1*1*${_u_distance})
variable      V0_metal equal 31050.1469652883/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31050.1469652883*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31050.1469652883 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_680820064987_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17715.197   -17715.197    -17801.28    -17801.28       333.15       333.15    31050.147    31050.147    2961.2075    2961.2075 
    1000   -17647.583   -17647.583   -17729.498   -17729.498    317.01941    317.01941    31335.896    31335.896   -270.64486   -270.64486 
Loop time of 25.6104 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.374 ns/day, 7.114 hours/ns, 39.047 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    | 25.071     | 25.071     | 25.071     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10273    | 0.10273    | 0.10273    |   0.0 |  0.40
Output  | 0.0001953  | 0.0001953  | 0.0001953  |   0.0 |  0.00
Modify  | 0.37347    | 0.37347    | 0.37347    |   0.0 |  1.46
Other   |            | 0.06289    |            |       |  0.25

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17647.583   -17647.583   -17729.498   -17729.498    317.01941    317.01941    31335.896    31335.896   -270.64486   -270.64486 
    2000   -17637.887   -17637.887   -17729.948   -17729.948    356.28381    356.28381    31318.888    31318.888    1813.9276    1813.9276 
Loop time of 25.3978 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.402 ns/day, 7.055 hours/ns, 39.373 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    | 24.886     | 24.886     | 24.886     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098653   | 0.098653   | 0.098653   |   0.0 |  0.39
Output  | 0.00023576 | 0.00023576 | 0.00023576 |   0.0 |  0.00
Modify  | 0.35207    | 0.35207    | 0.35207    |   0.0 |  1.39
Other   |            | 0.06096    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17637.887   -17637.887   -17729.948   -17729.948    356.28381    356.28381    31318.888    31318.888    1813.9276    1813.9276 
    3000   -17643.397   -17643.397   -17730.218   -17730.218    336.00674    336.00674    31323.519    31323.519    894.22476    894.22476 
Loop time of 25.3427 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.409 ns/day, 7.040 hours/ns, 39.459 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    | 24.834     | 24.834     | 24.834     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097342   | 0.097342   | 0.097342   |   0.0 |  0.38
Output  | 0.0001895  | 0.0001895  | 0.0001895  |   0.0 |  0.00
Modify  | 0.35077    | 0.35077    | 0.35077    |   0.0 |  1.38
Other   |            | 0.06064    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224008.0 ave      224008 max      224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.00400
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17643.397   -17643.397   -17730.218   -17730.218    336.00674    336.00674    31323.519    31323.519    894.22476    894.22476 
    4000   -17643.523   -17643.523   -17730.177   -17730.177    335.35838    335.35838    31331.172    31331.172    452.00445    452.00445 
Loop time of 24.936 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.103 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    | 24.436     | 24.436     | 24.436     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095867   | 0.095867   | 0.095867   |   0.0 |  0.38
Output  | 0.00018889 | 0.00018889 | 0.00018889 |   0.0 |  0.00
Modify  | 0.34394    | 0.34394    | 0.34394    |   0.0 |  1.38
Other   |            | 0.06029    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224006.0 ave      224006 max      224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.00300
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17643.523   -17643.523   -17730.177   -17730.177    335.35838    335.35838    31331.172    31331.172    452.00445    452.00445 
    5000   -17640.207   -17640.207   -17729.337   -17729.337    344.94231    344.94231    31368.063    31368.063   -5250.0348   -5250.0348 
Loop time of 25.0898 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.444 ns/day, 6.969 hours/ns, 39.857 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    | 24.581     | 24.581     | 24.581     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097184   | 0.097184   | 0.097184   |   0.0 |  0.39
Output  | 0.00020783 | 0.00020783 | 0.00020783 |   0.0 |  0.00
Modify  | 0.34965    | 0.34965    | 0.34965    |   0.0 |  1.39
Other   |            | 0.06157    |            |       |  0.25

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 339.047838301419, Press = -251.249539117909
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17640.207   -17640.207   -17729.337   -17729.337    344.94231    344.94231    31368.063    31368.063   -5250.0348   -5250.0348 
    6000   -17644.784   -17644.784   -17728.327   -17728.327     323.3213     323.3213    31343.405    31343.405    -1116.476    -1116.476 
Loop time of 25.6648 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.366 ns/day, 7.129 hours/ns, 38.964 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    | 25.131     | 25.131     | 25.131     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098462   | 0.098462   | 0.098462   |   0.0 |  0.38
Output  | 0.00015482 | 0.00015482 | 0.00015482 |   0.0 |  0.00
Modify  | 0.37407    | 0.37407    | 0.37407    |   0.0 |  1.46
Other   |            | 0.06156    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224008.0 ave      224008 max      224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.00400
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 = 332.751268977767, Press = -37.4247948401811
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17644.784   -17644.784   -17728.327   -17728.327     323.3213     323.3213    31343.405    31343.405    -1116.476    -1116.476 
    7000   -17640.882   -17640.882   -17728.791   -17728.791    340.21744    340.21744    31336.117    31336.117    218.18147    218.18147 
Loop time of 25.6383 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.370 ns/day, 7.122 hours/ns, 39.004 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    | 25.099     | 25.099     | 25.099     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099572   | 0.099572   | 0.099572   |   0.0 |  0.39
Output  | 0.00015613 | 0.00015613 | 0.00015613 |   0.0 |  0.00
Modify  | 0.3776     | 0.3776     | 0.3776     |   0.0 |  1.47
Other   |            | 0.06199    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 332.937586777578, Press = 14.3605954835177
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17640.882   -17640.882   -17728.791   -17728.791    340.21744    340.21744    31336.117    31336.117    218.18147    218.18147 
    8000   -17645.919   -17645.919   -17730.372   -17730.372    326.84244    326.84244    31314.258    31314.258    1838.7106    1838.7106 
Loop time of 25.1131 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.440 ns/day, 6.976 hours/ns, 39.820 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    | 24.59      | 24.59      | 24.59      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097423   | 0.097423   | 0.097423   |   0.0 |  0.39
Output  | 0.00015943 | 0.00015943 | 0.00015943 |   0.0 |  0.00
Modify  | 0.36524    | 0.36524    | 0.36524    |   0.0 |  1.45
Other   |            | 0.06035    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224002.0 ave      224002 max      224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.00100
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 = 332.568950281077, Press = -7.4820037321929
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17645.919   -17645.919   -17730.372   -17730.372    326.84244    326.84244    31314.258    31314.258    1838.7106    1838.7106 
    9000   -17642.233   -17642.233   -17727.948   -17727.948    331.72841    331.72841    31341.919    31341.919   -1177.4923   -1177.4923 
Loop time of 24.9557 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.462 ns/day, 6.932 hours/ns, 40.071 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    | 24.433     | 24.433     | 24.433     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096719   | 0.096719   | 0.096719   |   0.0 |  0.39
Output  | 0.00015632 | 0.00015632 | 0.00015632 |   0.0 |  0.00
Modify  | 0.36534    | 0.36534    | 0.36534    |   0.0 |  1.46
Other   |            | 0.06063    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 331.907215886136, Press = -24.123200968535
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17642.233   -17642.233   -17727.948   -17727.948    331.72841    331.72841    31341.919    31341.919   -1177.4923   -1177.4923 
   10000   -17644.048   -17644.048   -17726.885   -17726.885    320.58499    320.58499    31348.578    31348.578   -1817.0494   -1817.0494 
Loop time of 25.6742 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.365 ns/day, 7.132 hours/ns, 38.950 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    | 25.14      | 25.14      | 25.14      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098261   | 0.098261   | 0.098261   |   0.0 |  0.38
Output  | 0.00019955 | 0.00019955 | 0.00019955 |   0.0 |  0.00
Modify  | 0.37463    | 0.37463    | 0.37463    |   0.0 |  1.46
Other   |            | 0.06079    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224006.0 ave      224006 max      224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.00300
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 = 332.190910148723, Press = -3.39823545021924
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17644.048   -17644.048   -17726.885   -17726.885    320.58499    320.58499    31348.578    31348.578   -1817.0494   -1817.0494 
   11000   -17640.172   -17640.172   -17726.467   -17726.467    333.97097    333.97097    31340.059    31340.059    25.538969    25.538969 
Loop time of 25.3174 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.413 ns/day, 7.033 hours/ns, 39.498 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    | 24.791     | 24.791     | 24.791     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097593   | 0.097593   | 0.097593   |   0.0 |  0.39
Output  | 0.0002366  | 0.0002366  | 0.0002366  |   0.0 |  0.00
Modify  | 0.36785    | 0.36785    | 0.36785    |   0.0 |  1.45
Other   |            | 0.06071    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224014.0 ave      224014 max      224014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224014
Ave neighs/atom = 112.00700
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 = 332.370549673066, Press = 4.54970059498933
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17640.172   -17640.172   -17726.467   -17726.467    333.97097    333.97097    31340.059    31340.059    25.538969    25.538969 
   12000   -17643.083   -17643.083   -17728.935   -17728.935    332.25767    332.25767    31358.056    31358.056    -3982.482    -3982.482 
Loop time of 25.7502 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.355 ns/day, 7.153 hours/ns, 38.835 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    | 25.216     | 25.216     | 25.216     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098123   | 0.098123   | 0.098123   |   0.0 |  0.38
Output  | 0.00015028 | 0.00015028 | 0.00015028 |   0.0 |  0.00
Modify  | 0.37554    | 0.37554    | 0.37554    |   0.0 |  1.46
Other   |            | 0.06078    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224008.0 ave      224008 max      224008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224008
Ave neighs/atom = 112.00400
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 = 332.42160323744, Press = -10.3029789776414
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17643.083   -17643.083   -17728.935   -17728.935    332.25767    332.25767    31358.056    31358.056    -3982.482    -3982.482 
   13000   -17641.283   -17641.283   -17728.056   -17728.056    335.82064    335.82064    31334.319    31334.319    241.56483    241.56483 
Loop time of 25.317 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.413 ns/day, 7.033 hours/ns, 39.499 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    | 24.791     | 24.791     | 24.791     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096562   | 0.096562   | 0.096562   |   0.0 |  0.38
Output  | 0.00015438 | 0.00015438 | 0.00015438 |   0.0 |  0.00
Modify  | 0.36758    | 0.36758    | 0.36758    |   0.0 |  1.45
Other   |            | 0.06127    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224002.0 ave      224002 max      224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.00100
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 = 332.311967797077, Press = -10.4085296046388
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17641.283   -17641.283   -17728.056   -17728.056    335.82064    335.82064    31334.319    31334.319    241.56483    241.56483 
   14000   -17640.421   -17640.421   -17727.274   -17727.274    336.13159    336.13159    31329.589    31329.589    132.75347    132.75347 
Loop time of 25.3021 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.415 ns/day, 7.028 hours/ns, 39.522 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    | 24.775     | 24.775     | 24.775     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097334   | 0.097334   | 0.097334   |   0.0 |  0.38
Output  | 0.00024042 | 0.00024042 | 0.00024042 |   0.0 |  0.00
Modify  | 0.36872    | 0.36872    | 0.36872    |   0.0 |  1.46
Other   |            | 0.06073    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 332.315091230732, Press = 3.59975348882355
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17640.421   -17640.421   -17727.274   -17727.274    336.13159    336.13159    31329.589    31329.589    132.75347    132.75347 
   15000   -17648.156   -17648.156   -17730.383   -17730.383    318.22665    318.22665    31336.436    31336.436   -1031.0022   -1031.0022 
Loop time of 25.7996 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.349 ns/day, 7.167 hours/ns, 38.760 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    | 25.261     | 25.261     | 25.261     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098802   | 0.098802   | 0.098802   |   0.0 |  0.38
Output  | 0.0004253  | 0.0004253  | 0.0004253  |   0.0 |  0.00
Modify  | 0.3783     | 0.3783     | 0.3783     |   0.0 |  1.47
Other   |            | 0.06089    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224002.0 ave      224002 max      224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.00100
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 = 332.302309339553, Press = -2.69271524840645
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17648.156   -17648.156   -17730.383   -17730.383    318.22665    318.22665    31336.436    31336.436   -1031.0022   -1031.0022 
   16000   -17642.842   -17642.842    -17728.96    -17728.96    333.28869    333.28869    31342.393    31342.393   -1805.1579   -1805.1579 
Loop time of 24.995 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.457 ns/day, 6.943 hours/ns, 40.008 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    | 24.474     | 24.474     | 24.474     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097065   | 0.097065   | 0.097065   |   0.0 |  0.39
Output  | 0.00015743 | 0.00015743 | 0.00015743 |   0.0 |  0.00
Modify  | 0.36252    | 0.36252    | 0.36252    |   0.0 |  1.45
Other   |            | 0.06101    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224006.0 ave      224006 max      224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.00300
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 = 332.299114932409, Press = -3.13882609542861
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17642.842   -17642.842    -17728.96    -17728.96    333.28869    333.28869    31342.393    31342.393   -1805.1579   -1805.1579 
   17000   -17638.438   -17638.438   -17725.133   -17725.133    335.51857    335.51857    31379.714    31379.714   -4432.4541   -4432.4541 
Loop time of 25.2619 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.420 ns/day, 7.017 hours/ns, 39.585 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    | 24.737     | 24.737     | 24.737     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097376   | 0.097376   | 0.097376   |   0.0 |  0.39
Output  | 0.00015729 | 0.00015729 | 0.00015729 |   0.0 |  0.00
Modify  | 0.36649    | 0.36649    | 0.36649    |   0.0 |  1.45
Other   |            | 0.06078    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224002.0 ave      224002 max      224002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224002
Ave neighs/atom = 112.00100
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 = 332.496102411085, Press = -0.586313102244818
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17638.438   -17638.438   -17725.133   -17725.133    335.51857    335.51857    31379.714    31379.714   -4432.4541   -4432.4541 
   18000   -17642.135   -17642.135    -17729.14    -17729.14    336.71756    336.71756    31357.126    31357.126   -4016.7239   -4016.7239 
Loop time of 25.6629 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.367 ns/day, 7.129 hours/ns, 38.967 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    | 25.126     | 25.126     | 25.126     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099162   | 0.099162   | 0.099162   |   0.0 |  0.39
Output  | 0.00015692 | 0.00015692 | 0.00015692 |   0.0 |  0.00
Modify  | 0.37587    | 0.37587    | 0.37587    |   0.0 |  1.46
Other   |            | 0.06154    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224006.0 ave      224006 max      224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.00300
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 = 332.709067710805, Press = -6.43732849294714
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17642.135   -17642.135    -17729.14    -17729.14    336.71756    336.71756    31357.126    31357.126   -4016.7239   -4016.7239 
   19000   -17643.695   -17643.695     -17728.3     -17728.3    327.43126    327.43126    31340.232    31340.232   -1237.2261   -1237.2261 
Loop time of 25.3028 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.415 ns/day, 7.029 hours/ns, 39.521 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    | 24.778     | 24.778     | 24.778     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097655   | 0.097655   | 0.097655   |   0.0 |  0.39
Output  | 0.00018715 | 0.00018715 | 0.00018715 |   0.0 |  0.00
Modify  | 0.36631    | 0.36631    | 0.36631    |   0.0 |  1.45
Other   |            | 0.06053    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224012.0 ave      224012 max      224012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224012
Ave neighs/atom = 112.00600
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 = 332.797613016461, Press = -1.47208666237651
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17643.695   -17643.695     -17728.3     -17728.3    327.43126    327.43126    31340.232    31340.232   -1237.2261   -1237.2261 
   20000   -17637.728   -17637.728   -17726.526   -17726.526    343.65836    343.65836    31345.714    31345.714   -1879.2805   -1879.2805 
Loop time of 25.3384 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.410 ns/day, 7.038 hours/ns, 39.466 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    | 24.809     | 24.809     | 24.809     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099132   | 0.099132   | 0.099132   |   0.0 |  0.39
Output  | 0.00015679 | 0.00015679 | 0.00015679 |   0.0 |  0.00
Modify  | 0.36908    | 0.36908    | 0.36908    |   0.0 |  1.46
Other   |            | 0.06098    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224006.0 ave      224006 max      224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.00300
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 = 332.934907532266, Press = -4.42627923625392
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17637.728   -17637.728   -17726.526   -17726.526    343.65836    343.65836    31345.714    31345.714   -1879.2805   -1879.2805 
   21000   -17644.755   -17644.755   -17731.041   -17731.041    333.93291    333.93291    31304.929    31304.929    3734.4632    3734.4632 
Loop time of 25.4063 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.401 ns/day, 7.057 hours/ns, 39.360 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    | 24.874     | 24.874     | 24.874     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098276   | 0.098276   | 0.098276   |   0.0 |  0.39
Output  | 0.00015752 | 0.00015752 | 0.00015752 |   0.0 |  0.00
Modify  | 0.37268    | 0.37268    | 0.37268    |   0.0 |  1.47
Other   |            | 0.06108    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 333.004814279959, Press = -4.1269626122757
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17644.755   -17644.755   -17731.041   -17731.041    333.93291    333.93291    31304.929    31304.929    3734.4632    3734.4632 
   22000   -17642.817   -17642.817   -17727.688   -17727.688    328.45774    328.45774    31345.965    31345.965   -1439.3228   -1439.3228 
Loop time of 25.0535 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.449 ns/day, 6.959 hours/ns, 39.915 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    | 24.532     | 24.532     | 24.532     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097447   | 0.097447   | 0.097447   |   0.0 |  0.39
Output  | 0.00015541 | 0.00015541 | 0.00015541 |   0.0 |  0.00
Modify  | 0.36428    | 0.36428    | 0.36428    |   0.0 |  1.45
Other   |            | 0.06011    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224006.0 ave      224006 max      224006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224006
Ave neighs/atom = 112.00300
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 = 332.995125923539, Press = -1.61842696153835
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17642.817   -17642.817   -17727.688   -17727.688    328.45774    328.45774    31345.965    31345.965   -1439.3228   -1439.3228 
   23000   -17643.614   -17643.614   -17729.178   -17729.178    331.13929    331.13929    31340.654    31340.654   -1295.4889   -1295.4889 
Loop time of 25.0035 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.456 ns/day, 6.945 hours/ns, 39.994 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    | 24.483     | 24.483     | 24.483     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096567   | 0.096567   | 0.096567   |   0.0 |  0.39
Output  | 0.0001557  | 0.0001557  | 0.0001557  |   0.0 |  0.00
Modify  | 0.36349    | 0.36349    | 0.36349    |   0.0 |  1.45
Other   |            | 0.06066    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 333.014746067965, Press = -2.92869164162744
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17643.614   -17643.614   -17729.178   -17729.178    331.13929    331.13929    31340.654    31340.654   -1295.4889   -1295.4889 
   24000   -17641.897   -17641.897   -17728.018   -17728.018     333.2997     333.2997    31312.952    31312.952     2900.003     2900.003 
Loop time of 25.2169 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.426 ns/day, 7.005 hours/ns, 39.656 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    | 24.692     | 24.692     | 24.692     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097348   | 0.097348   | 0.097348   |   0.0 |  0.39
Output  | 0.00015876 | 0.00015876 | 0.00015876 |   0.0 |  0.00
Modify  | 0.36636    | 0.36636    | 0.36636    |   0.0 |  1.45
Other   |            | 0.06108    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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 = 333.215270369745, Press = -2.82160209277787
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17641.897   -17641.897   -17728.018   -17728.018     333.2997     333.2997    31312.952    31312.952     2900.003     2900.003 
   25000   -17638.599   -17638.599   -17727.528   -17727.528    344.16308    344.16308    31329.548    31329.548    1387.8221    1387.8221 
Loop time of 25.3011 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.415 ns/day, 7.028 hours/ns, 39.524 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    | 24.773     | 24.773     | 24.773     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097871   | 0.097871   | 0.097871   |   0.0 |  0.39
Output  | 0.00015721 | 0.00015721 | 0.00015721 |   0.0 |  0.00
Modify  | 0.3688     | 0.3688     | 0.3688     |   0.0 |  1.46
Other   |            | 0.06092    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224004.0 ave      224004 max      224004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224004
Ave neighs/atom = 112.00200
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31332.0720833055

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0