# 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 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000
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 (36.200000 36.200000 36.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_001
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_313717476091_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47437.927    47437.927    3644.7211    3644.7211 
    1000   -13864.497   -13864.497   -14024.313   -14024.313    309.17421    309.17421    47810.724    47810.724     807.7078     807.7078 
Loop time of 196.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.715 hours/ns, 5.077 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    | 196.05     | 196.05     | 196.05     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15256    | 0.15256    | 0.15256    |   0.0 |  0.08
Output  | 0.00029773 | 0.00029773 | 0.00029773 |   0.0 |  0.00
Modify  | 0.67153    | 0.67153    | 0.67153    |   0.0 |  0.34
Other   |            | 0.09751    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13864.497   -13864.497   -14024.313   -14024.313    309.17421    309.17421    47810.724    47810.724     807.7078     807.7078 
    2000   -13854.345   -13854.345   -14018.645   -14018.645    317.84968    317.84968    47874.622    47874.622   -1263.5392   -1263.5392 
Loop time of 205.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.192 hours/ns, 4.857 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    | 204.96     | 204.96     | 204.96     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15263    | 0.15263    | 0.15263    |   0.0 |  0.07
Output  | 0.00021429 | 0.00021429 | 0.00021429 |   0.0 |  0.00
Modify  | 0.68057    | 0.68057    | 0.68057    |   0.0 |  0.33
Other   |            | 0.09742    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311552.0 ave      311552 max      311552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311552
Ave neighs/atom = 77.888000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13854.345   -13854.345   -14018.645   -14018.645    317.84968    317.84968    47874.622    47874.622   -1263.5392   -1263.5392 
    3000   -13857.356   -13857.356   -14018.931   -14018.931    312.57734    312.57734    47791.865    47791.865    936.72461    936.72461 
Loop time of 205.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.040 hours/ns, 4.870 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    | 204.43     | 204.43     | 204.43     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15239    | 0.15239    | 0.15239    |   0.0 |  0.07
Output  | 0.00021315 | 0.00021315 | 0.00021315 |   0.0 |  0.00
Modify  | 0.66694    | 0.66694    | 0.66694    |   0.0 |  0.32
Other   |            | 0.09738    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311398.0 ave      311398 max      311398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311398
Ave neighs/atom = 77.849500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13857.356   -13857.356   -14018.931   -14018.931    312.57734    312.57734    47791.865    47791.865    936.72461    936.72461 
    4000   -13862.481   -13862.481   -14021.891   -14021.891    308.38935    308.38935    47818.043    47818.043    220.56288    220.56288 
Loop time of 204.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.777 hours/ns, 4.892 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    | 203.48     | 203.48     | 203.48     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15227    | 0.15227    | 0.15227    |   0.0 |  0.07
Output  | 0.00020878 | 0.00020878 | 0.00020878 |   0.0 |  0.00
Modify  | 0.66632    | 0.66632    | 0.66632    |   0.0 |  0.33
Other   |            | 0.09711    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311494.0 ave      311494 max      311494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311494
Ave neighs/atom = 77.873500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13862.481   -13862.481   -14021.891   -14021.891    308.38935    308.38935    47818.043    47818.043    220.56288    220.56288 
    5000    -13857.15    -13857.15   -14020.537   -14020.537    316.08298    316.08298    47850.703    47850.703   -749.44998   -749.44998 
Loop time of 204.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.823 hours/ns, 4.889 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    | 203.65     | 203.65     | 203.65     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15152    | 0.15152    | 0.15152    |   0.0 |  0.07
Output  | 0.00017685 | 0.00017685 | 0.00017685 |   0.0 |  0.00
Modify  | 0.66534    | 0.66534    | 0.66534    |   0.0 |  0.33
Other   |            | 0.09682    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311518.0 ave      311518 max      311518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311518
Ave neighs/atom = 77.879500
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 = 315.56673126698, Press = -197.764009351231
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13857.15    -13857.15   -14020.537   -14020.537    316.08298    316.08298    47850.703    47850.703   -749.44998   -749.44998 
    6000   -13855.208   -13855.208   -14017.331   -14017.331    313.63757    313.63757    47815.758    47815.758    358.92016    358.92016 
Loop time of 205.198 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.999 hours/ns, 4.873 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    | 204.25     | 204.25     | 204.25     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15272    | 0.15272    | 0.15272    |   0.0 |  0.07
Output  | 0.00018016 | 0.00018016 | 0.00018016 |   0.0 |  0.00
Modify  | 0.69485    | 0.69485    | 0.69485    |   0.0 |  0.34
Other   |            | 0.09758    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311520.0 ave      311520 max      311520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311520
Ave neighs/atom = 77.880000
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 = 312.897292223419, Press = -45.5623382224092
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13855.208   -13855.208   -14017.331   -14017.331    313.63757    313.63757    47815.758    47815.758    358.92016    358.92016 
    7000   -13857.648   -13857.648    -14020.62    -14020.62     315.2796     315.2796    47746.505    47746.505    2306.3567    2306.3567 
Loop time of 204.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.886 hours/ns, 4.883 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    | 203.85     | 203.85     | 203.85     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15111    | 0.15111    | 0.15111    |   0.0 |  0.07
Output  | 0.00021754 | 0.00021754 | 0.00021754 |   0.0 |  0.00
Modify  | 0.69059    | 0.69059    | 0.69059    |   0.0 |  0.34
Other   |            | 0.09614    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311478.0 ave      311478 max      311478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311478
Ave neighs/atom = 77.869500
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 = 312.963460598161, Press = 25.7565310263725
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13857.648   -13857.648    -14020.62    -14020.62     315.2796     315.2796    47746.505    47746.505    2306.3567    2306.3567 
    8000   -13859.747   -13859.747   -14018.352   -14018.352    306.83226    306.83226    47887.129    47887.129   -1614.1891   -1614.1891 
Loop time of 205.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.953 hours/ns, 4.877 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    | 204.09     | 204.09     | 204.09     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15353    | 0.15353    | 0.15353    |   0.0 |  0.07
Output  | 0.00017603 | 0.00017603 | 0.00017603 |   0.0 |  0.00
Modify  | 0.69351    | 0.69351    | 0.69351    |   0.0 |  0.34
Other   |            | 0.09698    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311648.0 ave      311648 max      311648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311648
Ave neighs/atom = 77.912000
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 = 313.661025735951, Press = 12.6225667076649
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13859.747   -13859.747   -14018.352   -14018.352    306.83226    306.83226    47887.129    47887.129   -1614.1891   -1614.1891 
    9000   -13863.177   -13863.177   -14024.778   -14024.778    312.62841    312.62841    47827.763    47827.763   -174.65246   -174.65246 
Loop time of 204.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.685 hours/ns, 4.900 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    | 203.13     | 203.13     | 203.13     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15056    | 0.15056    | 0.15056    |   0.0 |  0.07
Output  | 0.00017976 | 0.00017976 | 0.00017976 |   0.0 |  0.00
Modify  | 0.68673    | 0.68673    | 0.68673    |   0.0 |  0.34
Other   |            | 0.09672    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311484.0 ave      311484 max      311484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311484
Ave neighs/atom = 77.871000
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 = 313.706409694248, Press = -7.54974084480328
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13863.177   -13863.177   -14024.778   -14024.778    312.62841    312.62841    47827.763    47827.763   -174.65246   -174.65246 
   10000   -13855.152   -13855.152   -14020.064   -14020.064     319.0336     319.0336    47812.909    47812.909     567.0309     567.0309 
Loop time of 203.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.503 hours/ns, 4.916 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    | 202.48     | 202.48     | 202.48     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15148    | 0.15148    | 0.15148    |   0.0 |  0.07
Output  | 0.00023143 | 0.00023143 | 0.00023143 |   0.0 |  0.00
Modify  | 0.68494    | 0.68494    | 0.68494    |   0.0 |  0.34
Other   |            | 0.09606    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311534.0 ave      311534 max      311534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311534
Ave neighs/atom = 77.883500
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 = 313.288551449292, Press = -5.16791339240839
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13855.152   -13855.152   -14020.064   -14020.064     319.0336     319.0336    47812.909    47812.909     567.0309     567.0309 
   11000   -13858.244   -13858.244   -14022.419   -14022.419    317.60674    317.60674    47787.356    47787.356    984.88477    984.88477 
Loop time of 205.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.037 hours/ns, 4.870 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    | 204.39     | 204.39     | 204.39     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15278    | 0.15278    | 0.15278    |   0.0 |  0.07
Output  | 0.00017582 | 0.00017582 | 0.00017582 |   0.0 |  0.00
Modify  | 0.69312    | 0.69312    | 0.69312    |   0.0 |  0.34
Other   |            | 0.0977     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311498.0 ave      311498 max      311498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311498
Ave neighs/atom = 77.874500
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 = 313.231217496516, Press = -1.86144235499827
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13858.244   -13858.244   -14022.419   -14022.419    317.60674    317.60674    47787.356    47787.356    984.88477    984.88477 
   12000   -13860.709   -13860.709   -14022.727   -14022.727     313.4342     313.4342    47885.738    47885.738   -1681.4565   -1681.4565 
Loop time of 204.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.717 hours/ns, 4.898 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    | 203.25     | 203.25     | 203.25     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15183    | 0.15183    | 0.15183    |   0.0 |  0.07
Output  | 0.0001746  | 0.0001746  | 0.0001746  |   0.0 |  0.00
Modify  | 0.68625    | 0.68625    | 0.68625    |   0.0 |  0.34
Other   |            | 0.09652    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311524.0 ave      311524 max      311524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311524
Ave neighs/atom = 77.881000
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 = 313.234306961497, Press = 5.67975304225271
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13860.709   -13860.709   -14022.727   -14022.727     313.4342     313.4342    47885.738    47885.738   -1681.4565   -1681.4565 
   13000   -13855.672   -13855.672   -14021.711   -14021.711    321.21302    321.21302    47873.507    47873.507   -1382.0138   -1382.0138 
Loop time of 203.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.557 hours/ns, 4.911 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    | 202.67     | 202.67     | 202.67     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1532     | 0.1532     | 0.1532     |   0.0 |  0.08
Output  | 0.0001752  | 0.0001752  | 0.0001752  |   0.0 |  0.00
Modify  | 0.68487    | 0.68487    | 0.68487    |   0.0 |  0.34
Other   |            | 0.09627    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311528.0 ave      311528 max      311528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311528
Ave neighs/atom = 77.882000
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 = 313.483740015586, Press = -7.98938722655994
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13855.672   -13855.672   -14021.711   -14021.711    321.21302    321.21302    47873.507    47873.507   -1382.0138   -1382.0138 
   14000    -13857.06    -13857.06   -14016.222   -14016.222    307.90827    307.90827    47767.649    47767.649    1715.4205    1715.4205 
Loop time of 205.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.059 hours/ns, 4.868 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    | 204.48     | 204.48     | 204.48     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15174    | 0.15174    | 0.15174    |   0.0 |  0.07
Output  | 0.00017533 | 0.00017533 | 0.00017533 |   0.0 |  0.00
Modify  | 0.68563    | 0.68563    | 0.68563    |   0.0 |  0.33
Other   |            | 0.09811    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311460.0 ave      311460 max      311460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311460
Ave neighs/atom = 77.865000
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 = 313.446429630082, Press = -1.61546246939674
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13857.06    -13857.06   -14016.222   -14016.222    307.90827    307.90827    47767.649    47767.649    1715.4205    1715.4205 
   15000   -13857.928   -13857.928   -14021.311   -14021.311      316.076      316.076      47809.2      47809.2    355.50427    355.50427 
Loop time of 206.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.303 hours/ns, 4.848 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    | 205.35     | 205.35     | 205.35     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15322    | 0.15322    | 0.15322    |   0.0 |  0.07
Output  | 0.00017998 | 0.00017998 | 0.00017998 |   0.0 |  0.00
Modify  | 0.69525    | 0.69525    | 0.69525    |   0.0 |  0.34
Other   |            | 0.09743    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311474.0 ave      311474 max      311474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311474
Ave neighs/atom = 77.868500
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 = 313.142465650132, Press = 2.31917019773541
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13857.928   -13857.928   -14021.311   -14021.311      316.076      316.076      47809.2      47809.2    355.50427    355.50427 
   16000   -13858.792   -13858.792   -14020.833   -14020.833    313.47807    313.47807    47860.234    47860.234   -1085.1137   -1085.1137 
Loop time of 203.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.499 hours/ns, 4.917 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    | 202.46     | 202.46     | 202.46     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.07
Output  | 0.00017708 | 0.00017708 | 0.00017708 |   0.0 |  0.00
Modify  | 0.68189    | 0.68189    | 0.68189    |   0.0 |  0.34
Other   |            | 0.0965     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311456.0 ave      311456 max      311456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311456
Ave neighs/atom = 77.864000
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 = 313.142743855303, Press = 1.30157659186078
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13858.792   -13858.792   -14020.833   -14020.833    313.47807    313.47807    47860.234    47860.234   -1085.1137   -1085.1137 
   17000   -13860.602   -13860.602   -14019.807   -14019.807    307.99268    307.99268    47858.473    47858.473   -983.61728   -983.61728 
Loop time of 208.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.415 ns/day, 57.786 hours/ns, 4.807 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    | 207.08     | 207.08     | 207.08     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15485    | 0.15485    | 0.15485    |   0.0 |  0.07
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.69994    | 0.69994    | 0.69994    |   0.0 |  0.34
Other   |            | 0.09844    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311512.0 ave      311512 max      311512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311512
Ave neighs/atom = 77.878000
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 = 313.146689660728, Press = -3.25951742317668
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13860.602   -13860.602   -14019.807   -14019.807    307.99268    307.99268    47858.473    47858.473   -983.61728   -983.61728 
   18000   -13862.983   -13862.983   -14024.613   -14024.613    312.68319    312.68319    47776.989    47776.989    1353.2147    1353.2147 
Loop time of 207.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.417 ns/day, 57.543 hours/ns, 4.827 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.2      | 206.2      | 206.2      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15471    | 0.15471    | 0.15471    |   0.0 |  0.07
Output  | 0.00022148 | 0.00022148 | 0.00022148 |   0.0 |  0.00
Modify  | 0.70298    | 0.70298    | 0.70298    |   0.0 |  0.34
Other   |            | 0.09794    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311460.0 ave      311460 max      311460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311460
Ave neighs/atom = 77.865000
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 = 313.123436794939, Press = -7.2469339882638
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13862.983   -13862.983   -14024.613   -14024.613    312.68319    312.68319    47776.989    47776.989    1353.2147    1353.2147 
   19000   -13858.801   -13858.801   -14020.002   -14020.002     311.8546     311.8546    47775.753    47775.753    1345.9185    1345.9185 
Loop time of 205.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.193 hours/ns, 4.857 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    | 204.95     | 204.95     | 204.95     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1527     | 0.1527     | 0.1527     |   0.0 |  0.07
Output  | 0.00017949 | 0.00017949 | 0.00017949 |   0.0 |  0.00
Modify  | 0.69327    | 0.69327    | 0.69327    |   0.0 |  0.34
Other   |            | 0.09798    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311576.0 ave      311576 max      311576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311576
Ave neighs/atom = 77.894000
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 = 313.060107838273, Press = 1.22219830236713
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13858.801   -13858.801   -14020.002   -14020.002     311.8546     311.8546    47775.753    47775.753    1345.9185    1345.9185 
   20000   -13854.518   -13854.518    -14018.59    -14018.59     317.4083     317.4083    47829.883    47829.883    64.846451    64.846451 
Loop time of 205.32 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.033 hours/ns, 4.870 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    | 204.38     | 204.38     | 204.38     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.07
Output  | 0.0001802  | 0.0001802  | 0.0001802  |   0.0 |  0.00
Modify  | 0.69246    | 0.69246    | 0.69246    |   0.0 |  0.34
Other   |            | 0.09691    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311606.0 ave      311606 max      311606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311606
Ave neighs/atom = 77.901500
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 = 312.937762163909, Press = 1.02765433448437
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13854.518   -13854.518    -14018.59    -14018.59     317.4083     317.4083    47829.883    47829.883    64.846451    64.846451 
   21000   -13862.081   -13862.081   -14020.645   -14020.645    306.75214    306.75214    47821.477    47821.477   -37.031744   -37.031744 
Loop time of 204.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.762 hours/ns, 4.894 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    | 203.41     | 203.41     | 203.41     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15137    | 0.15137    | 0.15137    |   0.0 |  0.07
Output  | 0.00018187 | 0.00018187 | 0.00018187 |   0.0 |  0.00
Modify  | 0.69012    | 0.69012    | 0.69012    |   0.0 |  0.34
Other   |            | 0.09713    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311472.0 ave      311472 max      311472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311472
Ave neighs/atom = 77.868000
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 = 312.929335030833, Press = -0.473660638202699
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13862.081   -13862.081   -14020.645   -14020.645    306.75214    306.75214    47821.477    47821.477   -37.031744   -37.031744 
   22000   -13860.254   -13860.254   -14022.945   -14022.945    314.73737    314.73737    47832.659    47832.659   -106.50586   -106.50586 
Loop time of 205.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.963 hours/ns, 4.876 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    | 204.13     | 204.13     | 204.13     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15206    | 0.15206    | 0.15206    |   0.0 |  0.07
Output  | 0.00017635 | 0.00017635 | 0.00017635 |   0.0 |  0.00
Modify  | 0.69054    | 0.69054    | 0.69054    |   0.0 |  0.34
Other   |            | 0.09725    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311570.0 ave      311570 max      311570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311570
Ave neighs/atom = 77.892500
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 = 312.939074250961, Press = 1.70753850077173
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13860.254   -13860.254   -14022.945   -14022.945    314.73737    314.73737    47832.659    47832.659   -106.50586   -106.50586 
   23000     -13857.3     -13857.3   -14019.325   -14019.325    313.44794    313.44794    47889.077    47889.077   -2071.4568   -2071.4568 
Loop time of 205.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.962 hours/ns, 4.877 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    | 204.12     | 204.12     | 204.12     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15246    | 0.15246    | 0.15246    |   0.0 |  0.07
Output  | 0.00017623 | 0.00017623 | 0.00017623 |   0.0 |  0.00
Modify  | 0.69214    | 0.69214    | 0.69214    |   0.0 |  0.34
Other   |            | 0.09788    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311650.0 ave      311650 max      311650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311650
Ave neighs/atom = 77.912500
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 = 312.829705225053, Press = -2.16906300805478
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -13857.3     -13857.3   -14019.325   -14019.325    313.44794    313.44794    47889.077    47889.077   -2071.4568   -2071.4568 
   24000   -13859.231   -13859.231    -14019.03    -14019.03    309.14104    309.14104    47785.988    47785.988    1208.2179    1208.2179 
Loop time of 205.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.947 hours/ns, 4.878 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    | 204.07     | 204.07     | 204.07     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15187    | 0.15187    | 0.15187    |   0.0 |  0.07
Output  | 0.00023    | 0.00023    | 0.00023    |   0.0 |  0.00
Modify  | 0.69254    | 0.69254    | 0.69254    |   0.0 |  0.34
Other   |            | 0.09671    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311438.0 ave      311438 max      311438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311438
Ave neighs/atom = 77.859500
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 = 312.821469391014, Press = -1.19318931646458
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13859.231   -13859.231    -14019.03    -14019.03    309.14104    309.14104    47785.988    47785.988    1208.2179    1208.2179 
   25000   -13862.807   -13862.807   -14020.346   -14020.346    304.76996    304.76996    47824.862    47824.862   -116.66777   -116.66777 
Loop time of 204.288 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.747 hours/ns, 4.895 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    | 203.36     | 203.36     | 203.36     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.07
Output  | 0.00017521 | 0.00017521 | 0.00017521 |   0.0 |  0.00
Modify  | 0.68463    | 0.68463    | 0.68463    |   0.0 |  0.34
Other   |            | 0.09667    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311558.0 ave      311558 max      311558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311558
Ave neighs/atom = 77.889500
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 = 312.797912470475, Press = 0.357357679313223
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13862.807   -13862.807   -14020.346   -14020.346    304.76996    304.76996    47824.862    47824.862   -116.66777   -116.66777 
   26000   -13854.527   -13854.527   -14020.732   -14020.732    321.53644    321.53644    47814.445    47814.445    438.42651    438.42651 
Loop time of 204.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.893 hours/ns, 4.882 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    | 203.88     | 203.88     | 203.88     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15085    | 0.15085    | 0.15085    |   0.0 |  0.07
Output  | 0.00017857 | 0.00017857 | 0.00017857 |   0.0 |  0.00
Modify  | 0.6926     | 0.6926     | 0.6926     |   0.0 |  0.34
Other   |            | 0.09726    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311488.0 ave      311488 max      311488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311488
Ave neighs/atom = 77.872000
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 = 312.688034664731, Press = 0.458078507518332
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13854.527   -13854.527   -14020.732   -14020.732    321.53644    321.53644    47814.445    47814.445    438.42651    438.42651 
   27000    -13856.79    -13856.79   -14019.536   -14019.536    314.84291    314.84291    47841.685    47841.685   -477.58104   -477.58104 
Loop time of 204.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.894 hours/ns, 4.882 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    | 203.88     | 203.88     | 203.88     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.152      | 0.152      | 0.152      |   0.0 |  0.07
Output  | 0.0002219  | 0.0002219  | 0.0002219  |   0.0 |  0.00
Modify  | 0.6936     | 0.6936     | 0.6936     |   0.0 |  0.34
Other   |            | 0.09735    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311496.0 ave      311496 max      311496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311496
Ave neighs/atom = 77.874000
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 = 312.685324682511, Press = -0.0276515198721555
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13856.79    -13856.79   -14019.536   -14019.536    314.84291    314.84291    47841.685    47841.685   -477.58104   -477.58104 
   28000   -13853.406   -13853.406   -14018.042   -14018.042    318.49895    318.49895    47856.095    47856.095   -632.14542   -632.14542 
Loop time of 203.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.583 hours/ns, 4.909 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    | 202.76     | 202.76     | 202.76     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15058    | 0.15058    | 0.15058    |   0.0 |  0.07
Output  | 0.00018003 | 0.00018003 | 0.00018003 |   0.0 |  0.00
Modify  | 0.6857     | 0.6857     | 0.6857     |   0.0 |  0.34
Other   |            | 0.09722    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311516.0 ave      311516 max      311516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311516
Ave neighs/atom = 77.879000
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 = 312.689860847794, Press = -2.05562499404196
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13853.406   -13853.406   -14018.042   -14018.042    318.49895    318.49895    47856.095    47856.095   -632.14542   -632.14542 
   29000   -13860.468   -13860.468   -14020.928   -14020.928    310.41979    310.41979    47731.036    47731.036    2594.5644    2594.5644 
Loop time of 205.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.971 hours/ns, 4.876 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    | 204.15     | 204.15     | 204.15     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1516     | 0.1516     | 0.1516     |   0.0 |  0.07
Output  | 0.00022585 | 0.00022585 | 0.00022585 |   0.0 |  0.00
Modify  | 0.69294    | 0.69294    | 0.69294    |   0.0 |  0.34
Other   |            | 0.09748    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311396.0 ave      311396 max      311396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311396
Ave neighs/atom = 77.849000
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 = 312.764362893449, Press = -1.03418924552468
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13860.468   -13860.468   -14020.928   -14020.928    310.41979    310.41979    47731.036    47731.036    2594.5644    2594.5644 
   30000   -13857.782   -13857.782   -14020.633   -14020.633    315.04597    315.04597    47811.486    47811.486    463.83004    463.83004 
Loop time of 204.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.670 hours/ns, 4.902 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    | 203.08     | 203.08     | 203.08     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15123    | 0.15123    | 0.15123    |   0.0 |  0.07
Output  | 0.00044996 | 0.00044996 | 0.00044996 |   0.0 |  0.00
Modify  | 0.68656    | 0.68656    | 0.68656    |   0.0 |  0.34
Other   |            | 0.09691    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311586.0 ave      311586 max      311586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311586
Ave neighs/atom = 77.896500
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 = 312.865549360918, Press = 2.79253839455094
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13857.782   -13857.782   -14020.633   -14020.633    315.04597    315.04597    47811.486    47811.486    463.83004    463.83004 
   31000   -13856.104   -13856.104   -14019.157   -14019.157    315.43562    315.43562    47870.446    47870.446   -1149.1541   -1149.1541 
Loop time of 205.046 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.957 hours/ns, 4.877 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    | 204.11     | 204.11     | 204.11     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15265    | 0.15265    | 0.15265    |   0.0 |  0.07
Output  | 0.00024327 | 0.00024327 | 0.00024327 |   0.0 |  0.00
Modify  | 0.68996    | 0.68996    | 0.68996    |   0.0 |  0.34
Other   |            | 0.09693    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311514.0 ave      311514 max      311514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311514
Ave neighs/atom = 77.878500
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 = 312.894269592976, Press = -0.680319112684353
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13856.104   -13856.104   -14019.157   -14019.157    315.43562    315.43562    47870.446    47870.446   -1149.1541   -1149.1541 
   32000   -13856.235   -13856.235   -14016.826   -14016.826    310.67348    310.67348    47811.762    47811.762     390.3291     390.3291 
Loop time of 205.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.212 hours/ns, 4.855 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    | 205.02     | 205.02     | 205.02     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1524     | 0.1524     | 0.1524     |   0.0 |  0.07
Output  | 0.00017882 | 0.00017882 | 0.00017882 |   0.0 |  0.00
Modify  | 0.69698    | 0.69698    | 0.69698    |   0.0 |  0.34
Other   |            | 0.09766    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311484.0 ave      311484 max      311484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311484
Ave neighs/atom = 77.871000
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 = 312.926052338139, Press = -0.826026447872949
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13856.235   -13856.235   -14016.826   -14016.826    310.67348    310.67348    47811.762    47811.762     390.3291     390.3291 
   33000   -13859.135   -13859.135   -14020.629   -14020.629    312.42261    312.42261    47792.307    47792.307    1125.1763    1125.1763 
Loop time of 205.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.970 hours/ns, 4.876 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    | 204.15     | 204.15     | 204.15     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15224    | 0.15224    | 0.15224    |   0.0 |  0.07
Output  | 0.0003039  | 0.0003039  | 0.0003039  |   0.0 |  0.00
Modify  | 0.6903     | 0.6903     | 0.6903     |   0.0 |  0.34
Other   |            | 0.0975     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311522.0 ave      311522 max      311522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311522
Ave neighs/atom = 77.880500
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47825.465510136

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0