# 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 5.430999964475632*${_u_distance}
variable latticeconst_converted equal 5.430999964475632*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099996447563
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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 (54.310000 54.310000 54.310000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.474847545    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.474847545*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.474847545 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_262519520678_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36695.539   -36695.539       -37040       -37040       333.15       333.15    160191.47    160191.47    2296.7926    2296.7926 
    1000   -36312.946   -36312.946   -36671.928   -36671.928    347.19406    347.19406    162513.64    162513.64   -650.79412   -650.79412 
Loop time of 206.066 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.419 ns/day, 57.241 hours/ns, 4.853 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.35     | 204.35     | 204.35     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24052    | 0.24052    | 0.24052    |   0.0 |  0.12
Output  | 0.00026542 | 0.00026542 | 0.00026542 |   0.0 |  0.00
Modify  | 1.3141     | 1.3141     | 1.3141     |   0.0 |  0.64
Other   |            | 0.1642     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36312.946   -36312.946   -36671.928   -36671.928    347.19406    347.19406    162513.64    162513.64   -650.79412   -650.79412 
    2000   -36350.283   -36350.283   -36699.787   -36699.787    338.02772    338.02772    162312.55    162312.55   -270.66131   -270.66131 
Loop time of 206.234 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.419 ns/day, 57.287 hours/ns, 4.849 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.56     | 204.56     | 204.56     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23443    | 0.23443    | 0.23443    |   0.0 |  0.11
Output  | 0.00025757 | 0.00025757 | 0.00025757 |   0.0 |  0.00
Modify  | 1.2778     | 1.2778     | 1.2778     |   0.0 |  0.62
Other   |            | 0.162      |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8594.00 ave        8594 max        8594 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:      577792.0 ave      577792 max      577792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577792
Ave neighs/atom = 72.224000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36350.283   -36350.283   -36699.787   -36699.787    338.02772    338.02772    162312.55    162312.55   -270.66131   -270.66131 
    3000    -36328.58    -36328.58   -36683.431   -36683.431    343.19894    343.19894    162320.51    162320.51    139.61341    139.61341 
Loop time of 206.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.487 hours/ns, 4.832 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.25     | 205.25     | 205.25     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24069    | 0.24069    | 0.24069    |   0.0 |  0.12
Output  | 0.00026571 | 0.00026571 | 0.00026571 |   0.0 |  0.00
Modify  | 1.2959     | 1.2959     | 1.2959     |   0.0 |  0.63
Other   |            | 0.1619     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      577934.0 ave      577934 max      577934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577934
Ave neighs/atom = 72.241750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36328.58    -36328.58   -36683.431   -36683.431    343.19894    343.19894    162320.51    162320.51    139.61341    139.61341 
    4000   -36343.224   -36343.224   -36679.476   -36679.476    325.21024    325.21024    162330.85    162330.85    68.347937    68.347937 
Loop time of 207.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.525 hours/ns, 4.829 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.4      | 205.4      | 205.4      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24135    | 0.24135    | 0.24135    |   0.0 |  0.12
Output  | 0.00026391 | 0.00026391 | 0.00026391 |   0.0 |  0.00
Modify  | 1.2841     | 1.2841     | 1.2841     |   0.0 |  0.62
Other   |            | 0.1627     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      578680.0 ave      578680 max      578680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578680
Ave neighs/atom = 72.335000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36343.224   -36343.224   -36679.476   -36679.476    325.21024    325.21024    162330.85    162330.85    68.347937    68.347937 
    5000   -36335.929   -36335.929   -36680.507   -36680.507    333.26287    333.26287    162329.19    162329.19    48.342612    48.342612 
Loop time of 206.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.466 hours/ns, 4.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.19     | 205.19     | 205.19     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2406     | 0.2406     | 0.2406     |   0.0 |  0.12
Output  | 0.00022749 | 0.00022749 | 0.00022749 |   0.0 |  0.00
Modify  | 1.2873     | 1.2873     | 1.2873     |   0.0 |  0.62
Other   |            | 0.1624     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8594.00 ave        8594 max        8594 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:      579166.0 ave      579166 max      579166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579166
Ave neighs/atom = 72.395750
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 = 336.594847766683, Press = 55.9708269811527
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36335.929   -36335.929   -36680.507   -36680.507    333.26287    333.26287    162329.19    162329.19    48.342612    48.342612 
    6000    -36338.08    -36338.08   -36690.319   -36690.319     340.6727     340.6727    162284.63    162284.63     129.1502     129.1502 
Loop time of 206.894 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.471 hours/ns, 4.833 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.17     | 205.17     | 205.17     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24189    | 0.24189    | 0.24189    |   0.0 |  0.12
Output  | 0.0002307  | 0.0002307  | 0.0002307  |   0.0 |  0.00
Modify  | 1.3172     | 1.3172     | 1.3172     |   0.0 |  0.64
Other   |            | 0.1619     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      578990.0 ave      578990 max      578990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578990
Ave neighs/atom = 72.373750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.784561104135, Press = -8.09869586551353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -36338.08    -36338.08   -36690.319   -36690.319     340.6727     340.6727    162284.63    162284.63     129.1502     129.1502 
    7000   -36340.036   -36340.036   -36688.073   -36688.073    336.60814    336.60814    162535.79    162535.79    -1265.714    -1265.714 
Loop time of 206.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.461 hours/ns, 4.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.14     | 205.14     | 205.14     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2407     | 0.2407     | 0.2407     |   0.0 |  0.12
Output  | 0.00022656 | 0.00022656 | 0.00022656 |   0.0 |  0.00
Modify  | 1.318      | 1.318      | 1.318      |   0.0 |  0.64
Other   |            | 0.1621     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8592.00 ave        8592 max        8592 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:      579078.0 ave      579078 max      579078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579078
Ave neighs/atom = 72.384750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232859019606, Press = 1.44453051512047
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36340.036   -36340.036   -36688.073   -36688.073    336.60814    336.60814    162535.79    162535.79    -1265.714    -1265.714 
    8000   -36334.987   -36334.987   -36678.375   -36678.375    332.11234    332.11234    162245.35    162245.35    607.57464    607.57464 
Loop time of 206.548 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.374 hours/ns, 4.841 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.83     | 204.83     | 204.83     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2414     | 0.2414     | 0.2414     |   0.0 |  0.12
Output  | 0.00022995 | 0.00022995 | 0.00022995 |   0.0 |  0.00
Modify  | 1.3169     | 1.3169     | 1.3169     |   0.0 |  0.64
Other   |            | 0.1624     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      576688.0 ave      576688 max      576688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576688
Ave neighs/atom = 72.086000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.074675203346, Press = 10.694846049397
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36334.987   -36334.987   -36678.375   -36678.375    332.11234    332.11234    162245.35    162245.35    607.57464    607.57464 
    9000   -36343.145   -36343.145   -36680.655   -36680.655    326.42718    326.42718     162269.2     162269.2    363.89078    363.89078 
Loop time of 207.018 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.505 hours/ns, 4.830 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.3      | 205.3      | 205.3      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24095    | 0.24095    | 0.24095    |   0.0 |  0.12
Output  | 0.00022848 | 0.00022848 | 0.00022848 |   0.0 |  0.00
Modify  | 1.3195     | 1.3195     | 1.3195     |   0.0 |  0.64
Other   |            | 0.1626     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      579746.0 ave      579746 max      579746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579746
Ave neighs/atom = 72.468250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.153233775847, Press = -1.08093345767875
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36343.145   -36343.145   -36680.655   -36680.655    326.42718    326.42718     162269.2     162269.2    363.89078    363.89078 
   10000   -36333.682   -36333.682   -36674.925   -36674.925    330.03751    330.03751    162403.34    162403.34   -245.23281   -245.23281 
Loop time of 207.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.504 hours/ns, 4.831 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.29     | 205.29     | 205.29     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24207    | 0.24207    | 0.24207    |   0.0 |  0.12
Output  | 0.00022685 | 0.00022685 | 0.00022685 |   0.0 |  0.00
Modify  | 1.319      | 1.319      | 1.319      |   0.0 |  0.64
Other   |            | 0.1623     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      579698.0 ave      579698 max      579698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579698
Ave neighs/atom = 72.462250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.143608199849, Press = 0.424165059889542
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36333.682   -36333.682   -36674.925   -36674.925    330.03751    330.03751    162403.34    162403.34   -245.23281   -245.23281 
   11000   -36341.501   -36341.501   -36684.395   -36684.395    331.63364    331.63364    162279.92    162279.92    270.18299    270.18299 
Loop time of 206.889 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.469 hours/ns, 4.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.17     | 205.17     | 205.17     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24074    | 0.24074    | 0.24074    |   0.0 |  0.12
Output  | 0.00026616 | 0.00026616 | 0.00026616 |   0.0 |  0.00
Modify  | 1.3179     | 1.3179     | 1.3179     |   0.0 |  0.64
Other   |            | 0.1616     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8589.00 ave        8589 max        8589 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:      578896.0 ave      578896 max      578896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578896
Ave neighs/atom = 72.362000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.096842727363, Press = 2.04365231786787
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36341.501   -36341.501   -36684.395   -36684.395    331.63364    331.63364    162279.92    162279.92    270.18299    270.18299 
   12000   -36338.434   -36338.434   -36680.751   -36680.751    331.07663    331.07663    162296.91    162296.91    247.05328    247.05328 
Loop time of 206.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.467 hours/ns, 4.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.16     | 205.16     | 205.16     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24067    | 0.24067    | 0.24067    |   0.0 |  0.12
Output  | 0.00022764 | 0.00022764 | 0.00022764 |   0.0 |  0.00
Modify  | 1.3172     | 1.3172     | 1.3172     |   0.0 |  0.64
Other   |            | 0.1627     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      578806.0 ave      578806 max      578806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578806
Ave neighs/atom = 72.350750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.231338326829, Press = -1.93580315756039
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36338.434   -36338.434   -36680.751   -36680.751    331.07663    331.07663    162296.91    162296.91    247.05328    247.05328 
   13000   -36343.944   -36343.944   -36684.087   -36684.087     328.9745     328.9745    162514.72    162514.72   -1130.4959   -1130.4959 
Loop time of 207.009 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.502 hours/ns, 4.831 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.29     | 205.29     | 205.29     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24202    | 0.24202    | 0.24202    |   0.0 |  0.12
Output  | 0.00023044 | 0.00023044 | 0.00023044 |   0.0 |  0.00
Modify  | 1.3173     | 1.3173     | 1.3173     |   0.0 |  0.64
Other   |            | 0.1621     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      579028.0 ave      579028 max      579028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579028
Ave neighs/atom = 72.378500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.296827629858, Press = 0.651714899652072
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36343.944   -36343.944   -36684.087   -36684.087     328.9745     328.9745    162514.72    162514.72   -1130.4959   -1130.4959 
   14000   -36346.256   -36346.256   -36689.572   -36689.572    332.04237    332.04237    162211.26    162211.26    509.97424    509.97424 
Loop time of 233.364 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.370 ns/day, 64.823 hours/ns, 4.285 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.34     | 231.34     | 231.34     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26419    | 0.26419    | 0.26419    |   0.0 |  0.11
Output  | 0.00022825 | 0.00022825 | 0.00022825 |   0.0 |  0.00
Modify  | 1.5751     | 1.5751     | 1.5751     |   0.0 |  0.67
Other   |            | 0.1818     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      577912.0 ave      577912 max      577912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577912
Ave neighs/atom = 72.239000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.264656869482, Press = 2.81798560704122
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36346.256   -36346.256   -36689.572   -36689.572    332.04237    332.04237    162211.26    162211.26    509.97424    509.97424 
   15000   -36335.629   -36335.629   -36673.142   -36673.142    326.42956    326.42956    162330.74    162330.74     242.5178     242.5178 
Loop time of 241.907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.196 hours/ns, 4.134 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.78     | 239.78     | 239.78     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27166    | 0.27166    | 0.27166    |   0.0 |  0.11
Output  | 0.00022855 | 0.00022855 | 0.00022855 |   0.0 |  0.00
Modify  | 1.6657     | 1.6657     | 1.6657     |   0.0 |  0.69
Other   |            | 0.1901     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      579242.0 ave      579242 max      579242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579242
Ave neighs/atom = 72.405250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.110106777433, Press = -0.594001281162314
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36335.629   -36335.629   -36673.142   -36673.142    326.42956    326.42956    162330.74    162330.74     242.5178     242.5178 
   16000   -36342.437   -36342.437   -36681.092   -36681.092    327.53504    327.53504    162366.45    162366.45   -209.96119   -209.96119 
Loop time of 242.959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.489 hours/ns, 4.116 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    | 240.84     | 240.84     | 240.84     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27157    | 0.27157    | 0.27157    |   0.0 |  0.11
Output  | 0.00032609 | 0.00032609 | 0.00032609 |   0.0 |  0.00
Modify  | 1.6614     | 1.6614     | 1.6614     |   0.0 |  0.68
Other   |            | 0.188      |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      579484.0 ave      579484 max      579484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579484
Ave neighs/atom = 72.435500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.021993294054, Press = 0.622350037061967
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36342.437   -36342.437   -36681.092   -36681.092    327.53504    327.53504    162366.45    162366.45   -209.96119   -209.96119 
   17000    -36337.91    -36337.91   -36681.545   -36681.545    332.35136    332.35136    162276.33    162276.33    358.78149    358.78149 
Loop time of 243.071 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.520 hours/ns, 4.114 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    | 240.96     | 240.96     | 240.96     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27165    | 0.27165    | 0.27165    |   0.0 |  0.11
Output  | 0.00022735 | 0.00022735 | 0.00022735 |   0.0 |  0.00
Modify  | 1.6489     | 1.6489     | 1.6489     |   0.0 |  0.68
Other   |            | 0.1866     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      579338.0 ave      579338 max      579338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579338
Ave neighs/atom = 72.417250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.941812962821, Press = 1.2413095129551
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -36337.91    -36337.91   -36681.545   -36681.545    332.35136    332.35136    162276.33    162276.33    358.78149    358.78149 
   18000   -36345.305   -36345.305   -36680.859   -36680.859    324.53539    324.53539    162272.13    162272.13    330.19406    330.19406 
Loop time of 242.187 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.274 hours/ns, 4.129 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    | 240.07     | 240.07     | 240.07     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27217    | 0.27217    | 0.27217    |   0.0 |  0.11
Output  | 0.00027655 | 0.00027655 | 0.00027655 |   0.0 |  0.00
Modify  | 1.6579     | 1.6579     | 1.6579     |   0.0 |  0.68
Other   |            | 0.1873     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8592.00 ave        8592 max        8592 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:      579928.0 ave      579928 max      579928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579928
Ave neighs/atom = 72.491000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.928185824702, Press = -0.9683850278694
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36345.305   -36345.305   -36680.859   -36680.859    324.53539    324.53539    162272.13    162272.13    330.19406    330.19406 
   19000   -36328.078   -36328.078   -36682.058   -36682.058    342.35634    342.35634    162532.99    162532.99   -1055.1282   -1055.1282 
Loop time of 242.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.432 hours/ns, 4.119 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    | 240.66     | 240.66     | 240.66     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26775    | 0.26775    | 0.26775    |   0.0 |  0.11
Output  | 0.00028341 | 0.00028341 | 0.00028341 |   0.0 |  0.00
Modify  | 1.6394     | 1.6394     | 1.6394     |   0.0 |  0.68
Other   |            | 0.1867     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8586.00 ave        8586 max        8586 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:      580052.0 ave      580052 max      580052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580052
Ave neighs/atom = 72.506500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.997354612118, Press = 0.563955946000652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36328.078   -36328.078   -36682.058   -36682.058    342.35634    342.35634    162532.99    162532.99   -1055.1282   -1055.1282 
   20000   -36340.789   -36340.789   -36681.107   -36681.107    329.14248    329.14248    162177.22    162177.22    933.87877    933.87877 
Loop time of 242.599 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.389 hours/ns, 4.122 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    | 240.5      | 240.5      | 240.5      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26956    | 0.26956    | 0.26956    |   0.0 |  0.11
Output  | 0.00036488 | 0.00036488 | 0.00036488 |   0.0 |  0.00
Modify  | 1.6458     | 1.6458     | 1.6458     |   0.0 |  0.68
Other   |            | 0.1875     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      577026.0 ave      577026 max      577026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577026
Ave neighs/atom = 72.128250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.066641760677, Press = 2.21067812216785
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36340.789   -36340.789   -36681.107   -36681.107    329.14248    329.14248    162177.22    162177.22    933.87877    933.87877 
   21000   -36333.003   -36333.003   -36682.111   -36682.111    337.64387    337.64387    162328.56    162328.56    66.256855    66.256855 
Loop time of 243.447 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.624 hours/ns, 4.108 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    | 241.33     | 241.33     | 241.33     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26904    | 0.26904    | 0.26904    |   0.0 |  0.11
Output  | 0.00022807 | 0.00022807 | 0.00022807 |   0.0 |  0.00
Modify  | 1.6584     | 1.6584     | 1.6584     |   0.0 |  0.68
Other   |            | 0.1882     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      580218.0 ave      580218 max      580218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580218
Ave neighs/atom = 72.527250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.074239752253, Press = -0.535839389169172
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36333.003   -36333.003   -36682.111   -36682.111    337.64387    337.64387    162328.56    162328.56    66.256855    66.256855 
   22000   -36340.985   -36340.985   -36684.135   -36684.135    331.88114    331.88114    162354.52    162354.52   -177.16771   -177.16771 
Loop time of 243.358 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.599 hours/ns, 4.109 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    | 241.24     | 241.24     | 241.24     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27032    | 0.27032    | 0.27032    |   0.0 |  0.11
Output  | 0.00029824 | 0.00029824 | 0.00029824 |   0.0 |  0.00
Modify  | 1.6586     | 1.6586     | 1.6586     |   0.0 |  0.68
Other   |            | 0.1889     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      579242.0 ave      579242 max      579242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579242
Ave neighs/atom = 72.405250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.185180724963, Press = 0.23146758902934
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.145 | 8.145 | 8.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36340.985   -36340.985   -36684.135   -36684.135    331.88114    331.88114    162354.52    162354.52   -177.16771   -177.16771 
   23000   -36333.311   -36333.311   -36673.783   -36673.783    329.29164    329.29164     162305.1     162305.1    419.19946    419.19946 
Loop time of 243.219 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.561 hours/ns, 4.112 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    | 241.08     | 241.08     | 241.08     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27102    | 0.27102    | 0.27102    |   0.0 |  0.11
Output  | 0.00030258 | 0.00030258 | 0.00030258 |   0.0 |  0.00
Modify  | 1.6799     | 1.6799     | 1.6799     |   0.0 |  0.69
Other   |            | 0.188      |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8585.00 ave        8585 max        8585 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:      578928.0 ave      578928 max      578928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578928
Ave neighs/atom = 72.366000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.176470509516, Press = 0.489042785169561
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36333.311   -36333.311   -36673.783   -36673.783    329.29164    329.29164     162305.1     162305.1    419.19946    419.19946 
   24000   -36336.225   -36336.225   -36682.923   -36682.923    335.31363    335.31363    162344.12    162344.12   -34.322445   -34.322445 
Loop time of 221.434 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.390 ns/day, 61.510 hours/ns, 4.516 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.56     | 219.56     | 219.56     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25198    | 0.25198    | 0.25198    |   0.0 |  0.11
Output  | 0.00022654 | 0.00022654 | 0.00022654 |   0.0 |  0.00
Modify  | 1.4466     | 1.4466     | 1.4466     |   0.0 |  0.65
Other   |            | 0.1721     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      579370.0 ave      579370 max      579370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579370
Ave neighs/atom = 72.421250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
162333.197037151

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0