# 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 4.044527357816695*${_u_distance}
variable latticeconst_converted equal 4.044527357816695*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04452735781669
Lattice spacing in x,y,z = 4.0445274 4.0445274 4.0445274
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 (40.445274 40.445274 40.445274)
  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 (40.445274 40.445274 40.445274)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66161.1936860816    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*1*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66161.1936860816*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66161.1936860816 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_722733117926_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13085.483   -13085.483   -13247.353   -13247.353       313.15       313.15    66161.194    66161.194    2613.2684    2613.2684 
    1000   -12910.069   -12910.069   -13076.679   -13076.679    322.31794    322.31794    68177.121    68177.121    1016.3033    1016.3033 
Loop time of 125.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.723 hours/ns, 8.000 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    | 123.86     | 123.86     | 123.86     |   0.0 | 99.08
Neigh   | 0.11878    | 0.11878    | 0.11878    |   0.0 |  0.10
Comm    | 0.20854    | 0.20854    | 0.20854    |   0.0 |  0.17
Output  | 0.00022597 | 0.00022597 | 0.00022597 |   0.0 |  0.00
Modify  | 0.71159    | 0.71159    | 0.71159    |   0.0 |  0.57
Other   |            | 0.1059     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8273.00 ave        8273 max        8273 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:      942260.0 ave      942260 max      942260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942260
Ave neighs/atom = 235.56500
Neighbor list builds = 1
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12910.069   -12910.069   -13076.679   -13076.679    322.31794    322.31794    68177.121    68177.121    1016.3033    1016.3033 
    2000   -12926.388   -12926.388   -13084.102   -13084.102    305.10727    305.10727    68165.838    68165.838    239.28692    239.28692 
Loop time of 128.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.694 hours/ns, 7.782 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    | 127.49     | 127.49     | 127.49     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.16
Output  | 0.0002133  | 0.0002133  | 0.0002133  |   0.0 |  0.00
Modify  | 0.70285    | 0.70285    | 0.70285    |   0.0 |  0.55
Other   |            | 0.1048     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8254.00 ave        8254 max        8254 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:      942298.0 ave      942298 max      942298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942298
Ave neighs/atom = 235.57450
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12926.388   -12926.388   -13084.102   -13084.102    305.10727    305.10727    68165.838    68165.838    239.28692    239.28692 
    3000   -12919.893   -12919.893   -13081.215   -13081.215    312.08708    312.08708    68202.325    68202.325   -21.819802   -21.819802 
Loop time of 128.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.615 hours/ns, 7.800 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    | 127.2      | 127.2      | 127.2      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20278    | 0.20278    | 0.20278    |   0.0 |  0.16
Output  | 0.00026579 | 0.00026579 | 0.00026579 |   0.0 |  0.00
Modify  | 0.70383    | 0.70383    | 0.70383    |   0.0 |  0.55
Other   |            | 0.1053     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8241.00 ave        8241 max        8241 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:      942156.0 ave      942156 max      942156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942156
Ave neighs/atom = 235.53900
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12919.893   -12919.893   -13081.215   -13081.215    312.08708    312.08708    68202.325    68202.325   -21.819802   -21.819802 
    4000   -12919.676   -12919.676   -13080.947   -13080.947      311.989      311.989    68192.218    68192.218     122.6087     122.6087 
Loop time of 130.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.304 hours/ns, 7.651 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    | 129.67     | 129.67     | 129.67     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20565    | 0.20565    | 0.20565    |   0.0 |  0.16
Output  | 0.0002675  | 0.0002675  | 0.0002675  |   0.0 |  0.00
Modify  | 0.71458    | 0.71458    | 0.71458    |   0.0 |  0.55
Other   |            | 0.1062     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8242.00 ave        8242 max        8242 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:      942126.0 ave      942126 max      942126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942126
Ave neighs/atom = 235.53150
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12919.676   -12919.676   -13080.947   -13080.947      311.989      311.989    68192.218    68192.218     122.6087     122.6087 
    5000    -12923.42    -12923.42   -13084.542   -13084.542    311.69975    311.69975    68157.686    68157.686    261.27063    261.27063 
Loop time of 126.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.179 hours/ns, 7.896 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    | 125.64     | 125.64     | 125.64     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20089    | 0.20089    | 0.20089    |   0.0 |  0.16
Output  | 0.00017885 | 0.00017885 | 0.00017885 |   0.0 |  0.00
Modify  | 0.70134    | 0.70134    | 0.70134    |   0.0 |  0.55
Other   |            | 0.1054     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8233.00 ave        8233 max        8233 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:      942028.0 ave      942028 max      942028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942028
Ave neighs/atom = 235.50700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.198068709999, Press = -401.554893524259
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -12923.42    -12923.42   -13084.542   -13084.542    311.69975    311.69975    68157.686    68157.686    261.27063    261.27063 
    6000   -12918.366   -12918.366   -13082.242   -13082.242    317.02928    317.02928    68197.234    68197.234    4.4113999    4.4113999 
Loop time of 127.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.351 hours/ns, 7.858 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    | 126.23     | 126.23     | 126.23     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20128    | 0.20128    | 0.20128    |   0.0 |  0.16
Output  | 0.0001743  | 0.0001743  | 0.0001743  |   0.0 |  0.00
Modify  | 0.72624    | 0.72624    | 0.72624    |   0.0 |  0.57
Other   |            | 0.1056     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8248.00 ave        8248 max        8248 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:      942330.0 ave      942330 max      942330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942330
Ave neighs/atom = 235.58250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.713454193435, Press = 23.9729893767009
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12918.366   -12918.366   -13082.242   -13082.242    317.02928    317.02928    68197.234    68197.234    4.4113999    4.4113999 
    7000   -12924.858   -12924.858   -13085.741   -13085.741    311.23906    311.23906    68212.265    68212.265   -712.99491   -712.99491 
Loop time of 126.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.011 hours/ns, 7.934 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    | 125.02     | 125.02     | 125.02     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20108    | 0.20108    | 0.20108    |   0.0 |  0.16
Output  | 0.00022478 | 0.00022478 | 0.00022478 |   0.0 |  0.00
Modify  | 0.71406    | 0.71406    | 0.71406    |   0.0 |  0.57
Other   |            | 0.1053     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8274.00 ave        8274 max        8274 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:      941936.0 ave      941936 max      941936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941936
Ave neighs/atom = 235.48400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.032755583716, Press = -31.344560662253
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12924.858   -12924.858   -13085.741   -13085.741    311.23906    311.23906    68212.265    68212.265   -712.99491   -712.99491 
    8000    -12918.62    -12918.62   -13081.007   -13081.007    314.14858    314.14858    68206.128    68206.128    105.74384    105.74384 
Loop time of 129.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 36.007 hours/ns, 7.714 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    | 128.6      | 128.6      | 128.6      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20226    | 0.20226    | 0.20226    |   0.0 |  0.16
Output  | 0.00018539 | 0.00018539 | 0.00018539 |   0.0 |  0.00
Modify  | 0.72162    | 0.72162    | 0.72162    |   0.0 |  0.56
Other   |            | 0.1053     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8234.00 ave        8234 max        8234 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:      941734.0 ave      941734 max      941734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941734
Ave neighs/atom = 235.43350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.186134732892, Press = 2.7029329450161
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -12918.62    -12918.62   -13081.007   -13081.007    314.14858    314.14858    68206.128    68206.128    105.74384    105.74384 
    9000   -12920.589   -12920.589   -13082.169   -13082.169    312.58624    312.58624    68175.814    68175.814    277.19081    277.19081 
Loop time of 129.663 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.017 hours/ns, 7.712 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    | 128.63     | 128.63     | 128.63     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20473    | 0.20473    | 0.20473    |   0.0 |  0.16
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.72559    | 0.72559    | 0.72559    |   0.0 |  0.56
Other   |            | 0.1064     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8269.00 ave        8269 max        8269 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:      941706.0 ave      941706 max      941706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941706
Ave neighs/atom = 235.42650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.013691204575, Press = -12.8028730645225
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12920.589   -12920.589   -13082.169   -13082.169    312.58624    312.58624    68175.814    68175.814    277.19081    277.19081 
   10000   -12924.189   -12924.189   -13084.984   -13084.984    311.06814    311.06814     68196.21     68196.21   -408.05545   -408.05545 
Loop time of 125.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.948 hours/ns, 7.948 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    | 124.79     | 124.79     | 124.79     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20063    | 0.20063    | 0.20063    |   0.0 |  0.16
Output  | 0.0001844  | 0.0001844  | 0.0001844  |   0.0 |  0.00
Modify  | 0.71583    | 0.71583    | 0.71583    |   0.0 |  0.57
Other   |            | 0.1052     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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:      942258.0 ave      942258 max      942258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942258
Ave neighs/atom = 235.56450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.606377598326, Press = -6.65378820621527
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12924.189   -12924.189   -13084.984   -13084.984    311.06814    311.06814     68196.21     68196.21   -408.05545   -408.05545 
   11000    -12919.99    -12919.99   -13082.275   -13082.275    313.94991    313.94991     68176.16     68176.16    237.48749    237.48749 
Loop time of 126.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.073 hours/ns, 7.920 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    | 125.25     | 125.25     | 125.25     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20043    | 0.20043    | 0.20043    |   0.0 |  0.16
Output  | 0.00017865 | 0.00017865 | 0.00017865 |   0.0 |  0.00
Modify  | 0.71278    | 0.71278    | 0.71278    |   0.0 |  0.56
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8256.00 ave        8256 max        8256 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:      941732.0 ave      941732 max      941732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941732
Ave neighs/atom = 235.43300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.529305667742, Press = -2.73730993419006
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -12919.99    -12919.99   -13082.275   -13082.275    313.94991    313.94991     68176.16     68176.16    237.48749    237.48749 
   12000   -12918.787   -12918.787   -13081.676   -13081.676    315.12045    315.12045     68206.81     68206.81   -83.174465   -83.174465 
Loop time of 124.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.690 hours/ns, 8.007 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    | 123.86     | 123.86     | 123.86     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20168    | 0.20168    | 0.20168    |   0.0 |  0.16
Output  | 0.00017938 | 0.00017938 | 0.00017938 |   0.0 |  0.00
Modify  | 0.71795    | 0.71795    | 0.71795    |   0.0 |  0.57
Other   |            | 0.1052     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8281.00 ave        8281 max        8281 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:      942314.0 ave      942314 max      942314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942314
Ave neighs/atom = 235.57850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.450416430258, Press = -4.3414509491501
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12918.787   -12918.787   -13081.676   -13081.676    315.12045    315.12045     68206.81     68206.81   -83.174465   -83.174465 
   13000   -12917.074   -12917.074   -13083.098   -13083.098    321.18336    321.18336     68224.42     68224.42   -367.02631   -367.02631 
Loop time of 125.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.929 hours/ns, 7.953 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    | 124.72     | 124.72     | 124.72     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20094    | 0.20094    | 0.20094    |   0.0 |  0.16
Output  | 0.00017527 | 0.00017527 | 0.00017527 |   0.0 |  0.00
Modify  | 0.71745    | 0.71745    | 0.71745    |   0.0 |  0.57
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8234.00 ave        8234 max        8234 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:      941812.0 ave      941812 max      941812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941812
Ave neighs/atom = 235.45300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.572863949125, Press = -3.77344987414251
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12917.074   -12917.074   -13083.098   -13083.098    321.18336    321.18336     68224.42     68224.42   -367.02631   -367.02631 
   14000   -12926.769   -12926.769   -13084.753   -13084.753    305.63103    305.63103    68060.898    68060.898    1680.4047    1680.4047 
Loop time of 124.639 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.622 hours/ns, 8.023 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    | 123.63     | 123.63     | 123.63     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20081    | 0.20081    | 0.20081    |   0.0 |  0.16
Output  | 0.00018077 | 0.00018077 | 0.00018077 |   0.0 |  0.00
Modify  | 0.70767    | 0.70767    | 0.70767    |   0.0 |  0.57
Other   |            | 0.105      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8266.00 ave        8266 max        8266 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:      941646.0 ave      941646 max      941646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941646
Ave neighs/atom = 235.41150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.544633506899, Press = -2.23709195536036
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12926.769   -12926.769   -13084.753   -13084.753    305.63103    305.63103    68060.898    68060.898    1680.4047    1680.4047 
   15000   -12924.073   -12924.073   -13082.116   -13082.116    305.74563    305.74563    68279.824    68279.824   -1476.5347   -1476.5347 
Loop time of 128.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.654 hours/ns, 7.791 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    | 127.32     | 127.32     | 127.32     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20241    | 0.20241    | 0.20241    |   0.0 |  0.16
Output  | 0.00017841 | 0.00017841 | 0.00017841 |   0.0 |  0.00
Modify  | 0.72918    | 0.72918    | 0.72918    |   0.0 |  0.57
Other   |            | 0.1051     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8260.00 ave        8260 max        8260 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:      943934.0 ave      943934 max      943934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943934
Ave neighs/atom = 235.98350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.585731632215, Press = 0.616369189208757
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12924.073   -12924.073   -13082.116   -13082.116    305.74563    305.74563    68279.824    68279.824   -1476.5347   -1476.5347 
   16000   -12922.565   -12922.565   -13083.113   -13083.113    310.59088    310.59088    68112.565    68112.565    1176.6595    1176.6595 
Loop time of 127.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.421 hours/ns, 7.842 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    | 126.49     | 126.49     | 126.49     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20112    | 0.20112    | 0.20112    |   0.0 |  0.16
Output  | 0.00018759 | 0.00018759 | 0.00018759 |   0.0 |  0.00
Modify  | 0.71815    | 0.71815    | 0.71815    |   0.0 |  0.56
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8240.00 ave        8240 max        8240 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:      941000.0 ave      941000 max      941000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941000
Ave neighs/atom = 235.25000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.695210841532, Press = -4.45518036870452
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12922.565   -12922.565   -13083.113   -13083.113    310.59088    310.59088    68112.565    68112.565    1176.6595    1176.6595 
   17000   -12918.922   -12918.922   -13081.782   -13081.782    315.06361    315.06361    68252.545    68252.545   -723.54995   -723.54995 
Loop time of 131.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.659 hours/ns, 7.577 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    | 130.92     | 130.92     | 130.92     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2052     | 0.2052     | 0.2052     |   0.0 |  0.16
Output  | 0.0001832  | 0.0001832  | 0.0001832  |   0.0 |  0.00
Modify  | 0.74472    | 0.74472    | 0.74472    |   0.0 |  0.56
Other   |            | 0.1058     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8247.00 ave        8247 max        8247 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:      943538.0 ave      943538 max      943538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943538
Ave neighs/atom = 235.88450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.802443253739, Press = 0.0782836435590099
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12918.922   -12918.922   -13081.782   -13081.782    315.06361    315.06361    68252.545    68252.545   -723.54995   -723.54995 
   18000   -12922.787   -12922.787   -13081.632   -13081.632    307.29479    307.29479    68147.171    68147.171     761.5953     761.5953 
Loop time of 129.701 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.028 hours/ns, 7.710 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    | 128.66     | 128.66     | 128.66     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20401    | 0.20401    | 0.20401    |   0.0 |  0.16
Output  | 0.00018335 | 0.00018335 | 0.00018335 |   0.0 |  0.00
Modify  | 0.73403    | 0.73403    | 0.73403    |   0.0 |  0.57
Other   |            | 0.1058     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8265.00 ave        8265 max        8265 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:      941300.0 ave      941300 max      941300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941300
Ave neighs/atom = 235.32500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.00966110592, Press = -1.72526227399682
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12922.787   -12922.787   -13081.632   -13081.632    307.29479    307.29479    68147.171    68147.171     761.5953     761.5953 
   19000    -12914.74    -12914.74   -13080.194   -13080.194    320.08293    320.08293    68225.091    68225.091   -113.42013   -113.42013 
Loop time of 128.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.597 hours/ns, 7.804 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    | 127.12     | 127.12     | 127.12     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20083    | 0.20083    | 0.20083    |   0.0 |  0.16
Output  | 0.00022752 | 0.00022752 | 0.00022752 |   0.0 |  0.00
Modify  | 0.71797    | 0.71797    | 0.71797    |   0.0 |  0.56
Other   |            | 0.1058     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8253.00 ave        8253 max        8253 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:      942656.0 ave      942656 max      942656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942656
Ave neighs/atom = 235.66400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.087913112943, Press = -2.39535471842155
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -12914.74    -12914.74   -13080.194   -13080.194    320.08293    320.08293    68225.091    68225.091   -113.42013   -113.42013 
   20000   -12920.293   -12920.293   -13080.821   -13080.821     310.5517     310.5517    68221.312    68221.312   -272.46621   -272.46621 
Loop time of 132.988 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.941 hours/ns, 7.519 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    | 131.93     | 131.93     | 131.93     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20558    | 0.20558    | 0.20558    |   0.0 |  0.15
Output  | 0.00017792 | 0.00017792 | 0.00017792 |   0.0 |  0.00
Modify  | 0.74264    | 0.74264    | 0.74264    |   0.0 |  0.56
Other   |            | 0.1063     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 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:      941722.0 ave      941722 max      941722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941722
Ave neighs/atom = 235.43050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.0927162627, Press = -0.640575085161816
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12920.293   -12920.293   -13080.821   -13080.821     310.5517     310.5517    68221.312    68221.312   -272.46621   -272.46621 
   21000   -12925.099   -12925.099   -13085.158   -13085.158    309.64517    309.64517    68073.393    68073.393    1419.5819    1419.5819 
Loop time of 124.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.559 hours/ns, 8.038 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    | 123.4      | 123.4      | 123.4      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19933    | 0.19933    | 0.19933    |   0.0 |  0.16
Output  | 0.00017818 | 0.00017818 | 0.00017818 |   0.0 |  0.00
Modify  | 0.70958    | 0.70958    | 0.70958    |   0.0 |  0.57
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8270.00 ave        8270 max        8270 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:      941872.0 ave      941872 max      941872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941872
Ave neighs/atom = 235.46800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.113572858656, Press = -1.41048893170435
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12925.099   -12925.099   -13085.158   -13085.158    309.64517    309.64517    68073.393    68073.393    1419.5819    1419.5819 
   22000   -12920.879   -12920.879   -13082.902   -13082.902    313.44591    313.44591    68267.468    68267.468   -1186.8444   -1186.8444 
Loop time of 129.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.850 hours/ns, 7.748 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    | 128.02     | 128.02     | 128.02     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20394    | 0.20394    | 0.20394    |   0.0 |  0.16
Output  | 0.00018195 | 0.00018195 | 0.00018195 |   0.0 |  0.00
Modify  | 0.72833    | 0.72833    | 0.72833    |   0.0 |  0.56
Other   |            | 0.1047     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8273.00 ave        8273 max        8273 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:      943938.0 ave      943938 max      943938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943938
Ave neighs/atom = 235.98450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.107571220642, Press = -1.18154545225639
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12920.879   -12920.879   -13082.902   -13082.902    313.44591    313.44591    68267.468    68267.468   -1186.8444   -1186.8444 
   23000   -12922.028   -12922.028   -13086.252   -13086.252    317.70329    317.70329    68133.621    68133.621    514.19878    514.19878 
Loop time of 126.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.088 hours/ns, 7.917 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    | 125.3      | 125.3      | 125.3      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20144    | 0.20144    | 0.20144    |   0.0 |  0.16
Output  | 0.00018089 | 0.00018089 | 0.00018089 |   0.0 |  0.00
Modify  | 0.71021    | 0.71021    | 0.71021    |   0.0 |  0.56
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8239.00 ave        8239 max        8239 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:      940884.0 ave      940884 max      940884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940884
Ave neighs/atom = 235.22100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.996407682638, Press = -1.49882032399246
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12922.028   -12922.028   -13086.252   -13086.252    317.70329    317.70329    68133.621    68133.621    514.19878    514.19878 
   24000   -12925.298   -12925.298   -13084.496   -13084.496    307.97945    307.97945    68275.189    68275.189   -1610.7944   -1610.7944 
Loop time of 133.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.056 hours/ns, 7.496 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    | 132.35     | 132.35     | 132.35     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20695    | 0.20695    | 0.20695    |   0.0 |  0.16
Output  | 0.00017819 | 0.00017819 | 0.00017819 |   0.0 |  0.00
Modify  | 0.74152    | 0.74152    | 0.74152    |   0.0 |  0.56
Other   |            | 0.1062     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8238.00 ave        8238 max        8238 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:      942674.0 ave      942674 max      942674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942674
Ave neighs/atom = 235.66850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.015009415695, Press = -1.48034356674255
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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12925.298   -12925.298   -13084.496   -13084.496    307.97945    307.97945    68275.189    68275.189   -1610.7944   -1610.7944 
   25000   -12920.075   -12920.075   -13080.915   -13080.915    311.15575    311.15575    68130.401    68130.401     1243.644     1243.644 
Loop time of 128.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.789 hours/ns, 7.762 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    | 127.81     | 127.81     | 127.81     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20371    | 0.20371    | 0.20371    |   0.0 |  0.16
Output  | 0.00023676 | 0.00023676 | 0.00023676 |   0.0 |  0.00
Modify  | 0.72513    | 0.72513    | 0.72513    |   0.0 |  0.56
Other   |            | 0.1058     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8263.00 ave        8263 max        8263 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:      941142.0 ave      941142 max      941142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941142
Ave neighs/atom = 235.28550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68187.156535282

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0