# 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47437.927    47437.927    2946.3911    2946.3911 
    1000   -13912.357   -13912.357   -14041.797   -14041.797    250.41063    250.41063     47716.31     47716.31    1966.2046    1966.2046 
Loop time of 191.943 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.317 hours/ns, 5.210 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    | 191.02     | 191.02     | 191.02     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15166    | 0.15166    | 0.15166    |   0.0 |  0.08
Output  | 0.00023344 | 0.00023344 | 0.00023344 |   0.0 |  0.00
Modify  | 0.66973    | 0.66973    | 0.66973    |   0.0 |  0.35
Other   |            | 0.09727    |            |       |  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   -13912.357   -13912.357   -14041.797   -14041.797    250.41063    250.41063     47716.31     47716.31    1966.2046    1966.2046 
    2000   -13905.138   -13905.138   -14037.276   -14037.276    255.63099    255.63099    47783.682    47783.682    145.06378    145.06378 
Loop time of 201.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.025 hours/ns, 4.958 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    | 200.77     | 200.77     | 200.77     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15118    | 0.15118    | 0.15118    |   0.0 |  0.07
Output  | 0.0002671  | 0.0002671  | 0.0002671  |   0.0 |  0.00
Modify  | 0.66805    | 0.66805    | 0.66805    |   0.0 |  0.33
Other   |            | 0.09644    |            |       |  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:      311760.0 ave      311760 max      311760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311760
Ave neighs/atom = 77.940000
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   -13905.138   -13905.138   -14037.276   -14037.276    255.63099    255.63099    47783.682    47783.682    145.06378    145.06378 
    3000   -13911.116   -13911.116   -14038.794   -14038.794    247.00185    247.00185    47793.011    47793.011   -271.17781   -271.17781 
Loop time of 201.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.837 hours/ns, 4.975 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    | 200.09     | 200.09     | 200.09     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.08
Output  | 0.00025309 | 0.00025309 | 0.00025309 |   0.0 |  0.00
Modify  | 0.67198    | 0.67198    | 0.67198    |   0.0 |  0.33
Other   |            | 0.09676    |            |       |  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:      311686.0 ave      311686 max      311686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311686
Ave neighs/atom = 77.921500
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   -13911.116   -13911.116   -14038.794   -14038.794    247.00185    247.00185    47793.011    47793.011   -271.17781   -271.17781 
    4000   -13911.034   -13911.034   -14040.419   -14040.419    250.30381    250.30381    47823.227    47823.227   -1018.1935   -1018.1935 
Loop time of 202.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.215 hours/ns, 4.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.45     | 201.45     | 201.45     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1517     | 0.1517     | 0.1517     |   0.0 |  0.07
Output  | 0.00021265 | 0.00021265 | 0.00021265 |   0.0 |  0.00
Modify  | 0.67796    | 0.67796    | 0.67796    |   0.0 |  0.34
Other   |            | 0.09724    |            |       |  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:      311668.0 ave      311668 max      311668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311668
Ave neighs/atom = 77.917000
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   -13911.034   -13911.034   -14040.419   -14040.419    250.30381    250.30381    47823.227    47823.227   -1018.1935   -1018.1935 
    5000    -13906.74    -13906.74   -14040.002   -14040.002    257.80485    257.80485    47835.757    47835.757   -1184.4541   -1184.4541 
Loop time of 201.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.954 hours/ns, 4.964 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    | 200.51     | 200.51     | 200.51     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14937    | 0.14937    | 0.14937    |   0.0 |  0.07
Output  | 0.00018406 | 0.00018406 | 0.00018406 |   0.0 |  0.00
Modify  | 0.67558    | 0.67558    | 0.67558    |   0.0 |  0.34
Other   |            | 0.09716    |            |       |  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:      311722.0 ave      311722 max      311722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311722
Ave neighs/atom = 77.930500
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 = 256.440575977507, Press = 334.303112074491
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    -13906.74    -13906.74   -14040.002   -14040.002    257.80485    257.80485    47835.757    47835.757   -1184.4541   -1184.4541 
    6000    -13911.47    -13911.47   -14042.152   -14042.152    252.81371    252.81371    47803.972    47803.972   -306.15779   -306.15779 
Loop time of 203.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.479 hours/ns, 4.918 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.37     | 202.37     | 202.37     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15219    | 0.15219    | 0.15219    |   0.0 |  0.07
Output  | 0.0002371  | 0.0002371  | 0.0002371  |   0.0 |  0.00
Modify  | 0.70017    | 0.70017    | 0.70017    |   0.0 |  0.34
Other   |            | 0.09679    |            |       |  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:      311672.0 ave      311672 max      311672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311672
Ave neighs/atom = 77.918000
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 = 253.086867983653, Press = 43.3545818670252
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    -13911.47    -13911.47   -14042.152   -14042.152    252.81371    252.81371    47803.972    47803.972   -306.15779   -306.15779 
    7000   -13910.175   -13910.175   -14039.974   -14039.974    251.10552    251.10552    47790.489    47790.489   -68.676981   -68.676981 
Loop time of 201.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.080 hours/ns, 4.953 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.94     | 200.94     | 200.94     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15296    | 0.15296    | 0.15296    |   0.0 |  0.08
Output  | 0.00017788 | 0.00017788 | 0.00017788 |   0.0 |  0.00
Modify  | 0.69909    | 0.69909    | 0.69909    |   0.0 |  0.35
Other   |            | 0.09666    |            |       |  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:      311706.0 ave      311706 max      311706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311706
Ave neighs/atom = 77.926500
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 = 253.412426874441, Press = 15.1670643011236
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   -13910.175   -13910.175   -14039.974   -14039.974    251.10552    251.10552    47790.489    47790.489   -68.676981   -68.676981 
    8000   -13904.763   -13904.763   -14037.581   -14037.581    256.94436    256.94436    47779.516    47779.516    374.71472    374.71472 
Loop time of 201.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.923 hours/ns, 4.967 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    | 200.38     | 200.38     | 200.38     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14999    | 0.14999    | 0.14999    |   0.0 |  0.07
Output  | 0.00022129 | 0.00022129 | 0.00022129 |   0.0 |  0.00
Modify  | 0.69966    | 0.69966    | 0.69966    |   0.0 |  0.35
Other   |            | 0.0969     |            |       |  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:      311712.0 ave      311712 max      311712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311712
Ave neighs/atom = 77.928000
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 = 253.527025433413, Press = 3.50670020992639
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   -13904.763   -13904.763   -14037.581   -14037.581    256.94436    256.94436    47779.516    47779.516    374.71472    374.71472 
    9000   -13909.981   -13909.981   -14043.342   -14043.342    257.99633    257.99633    47769.733    47769.733    503.71804    503.71804 
Loop time of 200.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.588 hours/ns, 4.997 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    | 199.17     | 199.17     | 199.17     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15043    | 0.15043    | 0.15043    |   0.0 |  0.08
Output  | 0.00017607 | 0.00017607 | 0.00017607 |   0.0 |  0.00
Modify  | 0.69335    | 0.69335    | 0.69335    |   0.0 |  0.35
Other   |            | 0.09699    |            |       |  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:      311730.0 ave      311730 max      311730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311730
Ave neighs/atom = 77.932500
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 = 253.652769855698, Press = 0.240382404111088
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   -13909.981   -13909.981   -14043.342   -14043.342    257.99633    257.99633    47769.733    47769.733    503.71804    503.71804 
   10000   -13913.275   -13913.275   -14041.765   -14041.765     248.5722     248.5722    47780.774    47780.774    45.406374    45.406374 
Loop time of 200.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.824 hours/ns, 4.976 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    | 200.02     | 200.02     | 200.02     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15096    | 0.15096    | 0.15096    |   0.0 |  0.08
Output  | 0.00017854 | 0.00017854 | 0.00017854 |   0.0 |  0.00
Modify  | 0.69273    | 0.69273    | 0.69273    |   0.0 |  0.34
Other   |            | 0.09763    |            |       |  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:      311728.0 ave      311728 max      311728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311728
Ave neighs/atom = 77.932000
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 = 253.822279752972, Press = -4.29073970409437
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   -13913.275   -13913.275   -14041.765   -14041.765     248.5722     248.5722    47780.774    47780.774    45.406374    45.406374 
   11000   -13908.903   -13908.903   -14038.301   -14038.301    250.32922    250.32922     47833.02     47833.02   -1224.3818   -1224.3818 
Loop time of 202.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.137 hours/ns, 4.948 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.14     | 201.14     | 201.14     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15267    | 0.15267    | 0.15267    |   0.0 |  0.08
Output  | 0.00022188 | 0.00022188 | 0.00022188 |   0.0 |  0.00
Modify  | 0.7035     | 0.7035     | 0.7035     |   0.0 |  0.35
Other   |            | 0.09681    |            |       |  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:      311654.0 ave      311654 max      311654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311654
Ave neighs/atom = 77.913500
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 = 253.543121842699, Press = -2.30829657234808
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   -13908.903   -13908.903   -14038.301   -14038.301    250.32922    250.32922     47833.02     47833.02   -1224.3818   -1224.3818 
   12000   -13909.386   -13909.386   -14039.998   -14039.998     252.6781     252.6781    47831.877    47831.877   -1128.9457   -1128.9457 
Loop time of 203.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.413 hours/ns, 4.924 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.14     | 202.14     | 202.14     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15215    | 0.15215    | 0.15215    |   0.0 |  0.07
Output  | 0.00018453 | 0.00018453 | 0.00018453 |   0.0 |  0.00
Modify  | 0.7007     | 0.7007     | 0.7007     |   0.0 |  0.35
Other   |            | 0.09623    |            |       |  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:      311688.0 ave      311688 max      311688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311688
Ave neighs/atom = 77.922000
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 = 253.245304178976, Press = 2.80065081010373
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   -13909.386   -13909.386   -14039.998   -14039.998     252.6781     252.6781    47831.877    47831.877   -1128.9457   -1128.9457 
   13000   -13913.346   -13913.346   -14042.564   -14042.564     249.9811     249.9811    47807.803    47807.803   -664.85229   -664.85229 
Loop time of 201.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.902 hours/ns, 4.969 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    | 200.31     | 200.31     | 200.31     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15042    | 0.15042    | 0.15042    |   0.0 |  0.07
Output  | 0.00022276 | 0.00022276 | 0.00022276 |   0.0 |  0.00
Modify  | 0.69353    | 0.69353    | 0.69353    |   0.0 |  0.34
Other   |            | 0.09729    |            |       |  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:      311724.0 ave      311724 max      311724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311724
Ave neighs/atom = 77.931000
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 = 253.160305133457, Press = 3.54921514950448
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   -13913.346   -13913.346   -14042.564   -14042.564     249.9811     249.9811    47807.803    47807.803   -664.85229   -664.85229 
   14000   -13910.794   -13910.794   -14040.914   -14040.914    251.72712    251.72712    47799.831    47799.831   -368.49451   -368.49451 
Loop time of 202.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.209 hours/ns, 4.942 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.4      | 201.4      | 201.4      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15115    | 0.15115    | 0.15115    |   0.0 |  0.07
Output  | 0.0001787  | 0.0001787  | 0.0001787  |   0.0 |  0.00
Modify  | 0.70219    | 0.70219    | 0.70219    |   0.0 |  0.35
Other   |            | 0.09703    |            |       |  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:      311758.0 ave      311758 max      311758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311758
Ave neighs/atom = 77.939500
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 = 253.245225032104, Press = 4.75692424673193
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   -13910.794   -13910.794   -14040.914   -14040.914    251.72712    251.72712    47799.831    47799.831   -368.49451   -368.49451 
   15000   -13907.007   -13907.007     -14040.9     -14040.9    259.02521    259.02521    47778.239    47778.239    407.88704    407.88704 
Loop time of 202.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.220 hours/ns, 4.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.44     | 201.44     | 201.44     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1504     | 0.1504     | 0.1504     |   0.0 |  0.07
Output  | 0.0001824  | 0.0001824  | 0.0001824  |   0.0 |  0.00
Modify  | 0.70046    | 0.70046    | 0.70046    |   0.0 |  0.35
Other   |            | 0.09718    |            |       |  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:      311722.0 ave      311722 max      311722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311722
Ave neighs/atom = 77.930500
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 = 253.3566535124, Press = 3.28412035682637
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   -13907.007   -13907.007     -14040.9     -14040.9    259.02521    259.02521    47778.239    47778.239    407.88704    407.88704 
   16000   -13907.699   -13907.699   -14040.613   -14040.613    257.13213    257.13213    47750.933    47750.933    994.67009    994.67009 
Loop time of 201.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.895 hours/ns, 4.970 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    | 200.28     | 200.28     | 200.28     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15073    | 0.15073    | 0.15073    |   0.0 |  0.07
Output  | 0.00021957 | 0.00021957 | 0.00021957 |   0.0 |  0.00
Modify  | 0.69721    | 0.69721    | 0.69721    |   0.0 |  0.35
Other   |            | 0.09636    |            |       |  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:      311778.0 ave      311778 max      311778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311778
Ave neighs/atom = 77.944500
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 = 253.395965078251, Press = 2.13681971078626
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   -13907.699   -13907.699   -14040.613   -14040.613    257.13213    257.13213    47750.933    47750.933    994.67009    994.67009 
   17000   -13911.194   -13911.194   -14040.335   -14040.335    249.83265    249.83265    47733.373    47733.373    1542.7164    1542.7164 
Loop time of 201.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.990 hours/ns, 4.961 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    | 200.62     | 200.62     | 200.62     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15135    | 0.15135    | 0.15135    |   0.0 |  0.08
Output  | 0.00017936 | 0.00017936 | 0.00017936 |   0.0 |  0.00
Modify  | 0.69279    | 0.69279    | 0.69279    |   0.0 |  0.34
Other   |            | 0.09639    |            |       |  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:      311772.0 ave      311772 max      311772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311772
Ave neighs/atom = 77.943000
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 = 253.486034436064, Press = 0.972110781550541
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   -13911.194   -13911.194   -14040.335   -14040.335    249.83265    249.83265    47733.373    47733.373    1542.7164    1542.7164 
   18000   -13910.314   -13910.314   -14040.248   -14040.248    251.36589    251.36589     47758.25     47758.25    855.63813    855.63813 
Loop time of 203.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.432 hours/ns, 4.922 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.2      | 202.2      | 202.2      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.07
Output  | 0.00018409 | 0.00018409 | 0.00018409 |   0.0 |  0.00
Modify  | 0.70444    | 0.70444    | 0.70444    |   0.0 |  0.35
Other   |            | 0.09659    |            |       |  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:      311774.0 ave      311774 max      311774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311774
Ave neighs/atom = 77.943500
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 = 253.451336573133, Press = -1.52210158797813
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   -13910.314   -13910.314   -14040.248   -14040.248    251.36589    251.36589     47758.25     47758.25    855.63813    855.63813 
   19000   -13911.779   -13911.779   -14043.301   -14043.301    254.43896    254.43896    47795.435    47795.435   -131.73007   -131.73007 
Loop time of 202.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.233 hours/ns, 4.940 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.49     | 201.49     | 201.49     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15195    | 0.15195    | 0.15195    |   0.0 |  0.08
Output  | 0.00017859 | 0.00017859 | 0.00017859 |   0.0 |  0.00
Modify  | 0.69811    | 0.69811    | 0.69811    |   0.0 |  0.34
Other   |            | 0.0969     |            |       |  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:      311732.0 ave      311732 max      311732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311732
Ave neighs/atom = 77.933000
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 = 253.427514335268, Press = -1.04257786785937
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   -13911.779   -13911.779   -14043.301   -14043.301    254.43896    254.43896    47795.435    47795.435   -131.73007   -131.73007 
   20000   -13910.479   -13910.479   -14042.201   -14042.201    254.82646    254.82646    47790.189    47790.189   -87.706276   -87.706276 
Loop time of 203.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.498 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    | 202.44     | 202.44     | 202.44     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.08
Output  | 0.0001853  | 0.0001853  | 0.0001853  |   0.0 |  0.00
Modify  | 0.7043     | 0.7043     | 0.7043     |   0.0 |  0.35
Other   |            | 0.09813    |            |       |  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:      311756.0 ave      311756 max      311756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311756
Ave neighs/atom = 77.939000
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 = 253.35145577277, Press = 0.90141020070355
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   -13910.479   -13910.479   -14042.201   -14042.201    254.82646    254.82646    47790.189    47790.189   -87.706276   -87.706276 
   21000    -13906.81    -13906.81   -14038.995   -14038.995    255.72177    255.72177    47824.035    47824.035   -1006.7594   -1006.7594 
Loop time of 201.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.028 hours/ns, 4.958 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    | 200.75     | 200.75     | 200.75     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15128    | 0.15128    | 0.15128    |   0.0 |  0.08
Output  | 0.00017971 | 0.00017971 | 0.00017971 |   0.0 |  0.00
Modify  | 0.69709    | 0.69709    | 0.69709    |   0.0 |  0.35
Other   |            | 0.09654    |            |       |  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:      311690.0 ave      311690 max      311690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311690
Ave neighs/atom = 77.922500
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 = 253.274528576817, Press = 2.02887885559116
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    -13906.81    -13906.81   -14038.995   -14038.995    255.72177    255.72177    47824.035    47824.035   -1006.7594   -1006.7594 
   22000    -13908.07    -13908.07   -14041.056   -14041.056    257.27088    257.27088     47786.61     47786.61    -13.50074    -13.50074 
Loop time of 201.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.074 hours/ns, 4.954 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    | 200.92     | 200.92     | 200.92     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15206    | 0.15206    | 0.15206    |   0.0 |  0.08
Output  | 0.00017839 | 0.00017839 | 0.00017839 |   0.0 |  0.00
Modify  | 0.69429    | 0.69429    | 0.69429    |   0.0 |  0.34
Other   |            | 0.09712    |            |       |  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:      311708.0 ave      311708 max      311708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311708
Ave neighs/atom = 77.927000
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 = 253.242804016744, Press = 4.49309643405404
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    -13908.07    -13908.07   -14041.056   -14041.056    257.27088    257.27088     47786.61     47786.61    -13.50074    -13.50074 
   23000   -13912.792   -13912.792   -14041.261   -14041.261    248.53295    248.53295    47743.113    47743.113    1184.9217    1184.9217 
Loop time of 200.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.761 hours/ns, 4.982 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    | 199.8      | 199.8      | 199.8      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15025    | 0.15025    | 0.15025    |   0.0 |  0.07
Output  | 0.0001727  | 0.0001727  | 0.0001727  |   0.0 |  0.00
Modify  | 0.69153    | 0.69153    | 0.69153    |   0.0 |  0.34
Other   |            | 0.09669    |            |       |  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:      311722.0 ave      311722 max      311722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311722
Ave neighs/atom = 77.930500
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 = 253.224352458422, Press = 2.60393604699522
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   -13912.792   -13912.792   -14041.261   -14041.261    248.53295    248.53295    47743.113    47743.113    1184.9217    1184.9217 
   24000   -13909.454   -13909.454   -14041.582   -14041.582    255.61002    255.61002    47731.979    47731.979    1664.8378    1664.8378 
Loop time of 201.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.985 hours/ns, 4.962 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    | 200.6      | 200.6      | 200.6      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.08
Output  | 0.00017791 | 0.00017791 | 0.00017791 |   0.0 |  0.00
Modify  | 0.69972    | 0.69972    | 0.69972    |   0.0 |  0.35
Other   |            | 0.09728    |            |       |  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:      311726.0 ave      311726 max      311726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311726
Ave neighs/atom = 77.931500
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 = 253.17905742465, Press = 1.16141779753073
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   -13909.454   -13909.454   -14041.582   -14041.582    255.61002    255.61002    47731.979    47731.979    1664.8378    1664.8378 
   25000   -13909.612   -13909.612   -14039.758   -14039.758    251.77594    251.77594    47763.631    47763.631    464.82728    464.82728 
Loop time of 201.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.077 hours/ns, 4.953 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.93     | 200.93     | 200.93     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15167    | 0.15167    | 0.15167    |   0.0 |  0.08
Output  | 0.00024237 | 0.00024237 | 0.00024237 |   0.0 |  0.00
Modify  | 0.69956    | 0.69956    | 0.69956    |   0.0 |  0.35
Other   |            | 0.09712    |            |       |  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:      311780.0 ave      311780 max      311780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311780
Ave neighs/atom = 77.945000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47787.877413364

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0