# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.615000084042549*${_u_distance}
variable latticeconst_converted equal 3.615000084042549*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500008404255
Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001)
  create_atoms CPU = 0.007 seconds

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

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6366698609    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6366698609*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6366698609 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_266134052596_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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47241.637    47241.637    3192.3269    3192.3269 
    1000   -13866.504   -13866.504   -14010.251   -14010.251    278.08775    278.08775    47843.007    47843.007    799.75463    799.75463 
Loop time of 102.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.841 ns/day, 28.529 hours/ns, 9.737 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    | 101.64     | 101.64     | 101.64     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21013    | 0.21013    | 0.21013    |   0.0 |  0.20
Output  | 0.00022999 | 0.00022999 | 0.00022999 |   0.0 |  0.00
Modify  | 0.75062    | 0.75062    | 0.75062    |   0.0 |  0.73
Other   |            | 0.1053     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13866.504   -13866.504   -14010.251   -14010.251    278.08775    278.08775    47843.007    47843.007    799.75463    799.75463 
    2000   -13879.014   -13879.014   -14017.851   -14017.851    268.59091    268.59091    47864.623    47864.623   -844.98365   -844.98365 
Loop time of 103.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.838 ns/day, 28.638 hours/ns, 9.700 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    | 102.05     | 102.05     | 102.05     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20764    | 0.20764    | 0.20764    |   0.0 |  0.20
Output  | 0.00030638 | 0.00030638 | 0.00030638 |   0.0 |  0.00
Modify  | 0.73252    | 0.73252    | 0.73252    |   0.0 |  0.71
Other   |            | 0.1077     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899178.0 ave      899178 max      899178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899178
Ave neighs/atom = 224.79450
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13879.014   -13879.014   -14017.851   -14017.851    268.59091    268.59091    47864.623    47864.623   -844.98365   -844.98365 
    3000   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.411    47863.411    118.29598    118.29598 
Loop time of 103.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.835 ns/day, 28.757 hours/ns, 9.659 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    | 102.5      | 102.5      | 102.5      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20541    | 0.20541    | 0.20541    |   0.0 |  0.20
Output  | 0.00022139 | 0.00022139 | 0.00022139 |   0.0 |  0.00
Modify  | 0.72097    | 0.72097    | 0.72097    |   0.0 |  0.70
Other   |            | 0.104      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899002.0 ave      899002 max      899002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899002
Ave neighs/atom = 224.75050
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.411    47863.411    118.29598    118.29598 
    4000   -13878.919   -13878.919   -14017.218   -14017.218    267.54916    267.54916    47854.516    47854.516   -434.94375   -434.94375 
Loop time of 102.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.847 ns/day, 28.334 hours/ns, 9.804 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    | 100.97     | 100.97     | 100.97     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20602    | 0.20602    | 0.20602    |   0.0 |  0.20
Output  | 0.00035902 | 0.00035902 | 0.00035902 |   0.0 |  0.00
Modify  | 0.7232     | 0.7232     | 0.7232     |   0.0 |  0.71
Other   |            | 0.1067     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899166.0 ave      899166 max      899166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899166
Ave neighs/atom = 224.79150
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13878.919   -13878.919   -14017.218   -14017.218    267.54916    267.54916    47854.516    47854.516   -434.94375   -434.94375 
    5000   -13871.638   -13871.638   -14011.158   -14011.158     269.9094     269.9094    47844.691    47844.691    542.93352    542.93352 
Loop time of 109.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.324 hours/ns, 9.160 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    | 108.19     | 108.19     | 108.19     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20301    | 0.20301    | 0.20301    |   0.0 |  0.19
Output  | 0.00022907 | 0.00022907 | 0.00022907 |   0.0 |  0.00
Modify  | 0.67653    | 0.67653    | 0.67653    |   0.0 |  0.62
Other   |            | 0.09867    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898972.0 ave      898972 max      898972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898972
Ave neighs/atom = 224.74300
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 = 276.853715166587, Press = 195.806325016699
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13871.638   -13871.638   -14011.158   -14011.158     269.9094     269.9094    47844.691    47844.691    542.93352    542.93352 
    6000   -13877.009   -13877.009   -14018.488   -14018.488    273.70068    273.70068    47792.045    47792.045    1309.8471    1309.8471 
Loop time of 100.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.859 ns/day, 27.933 hours/ns, 9.945 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    | 99.593     | 99.593     | 99.593     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19412    | 0.19412    | 0.19412    |   0.0 |  0.19
Output  | 0.00017753 | 0.00017753 | 0.00017753 |   0.0 |  0.00
Modify  | 0.67015    | 0.67015    | 0.67015    |   0.0 |  0.67
Other   |            | 0.09912    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899250.0 ave      899250 max      899250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899250
Ave neighs/atom = 224.81250
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 = 273.048570551194, Press = 8.4791482304378
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13877.009   -13877.009   -14018.488   -14018.488    273.70068    273.70068    47792.045    47792.045    1309.8471    1309.8471 
    7000    -13873.78    -13873.78   -14016.862   -14016.862    276.80226    276.80226    47844.979    47844.979    12.459734    12.459734 
Loop time of 104.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.829 ns/day, 28.961 hours/ns, 9.592 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    | 103.21     | 103.21     | 103.21     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2061     | 0.2061     | 0.2061     |   0.0 |  0.20
Output  | 0.00017811 | 0.00017811 | 0.00017811 |   0.0 |  0.00
Modify  | 0.73736    | 0.73736    | 0.73736    |   0.0 |  0.71
Other   |            | 0.1043     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899684.0 ave      899684 max      899684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899684
Ave neighs/atom = 224.92100
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 = 273.383049362371, Press = -33.496302738402
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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    -13873.78    -13873.78   -14016.862   -14016.862    276.80226    276.80226    47844.979    47844.979    12.459734    12.459734 
    8000   -13875.931   -13875.931   -14017.132   -14017.132    273.16399    273.16399    47902.294    47902.294   -1738.7263   -1738.7263 
Loop time of 123.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.274 hours/ns, 8.105 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    | 122.18     | 122.18     | 122.18     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22986    | 0.22986    | 0.22986    |   0.0 |  0.19
Output  | 0.00018015 | 0.00018015 | 0.00018015 |   0.0 |  0.00
Modify  | 0.86332    | 0.86332    | 0.86332    |   0.0 |  0.70
Other   |            | 0.1075     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899380.0 ave      899380 max      899380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899380
Ave neighs/atom = 224.84500
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 = 272.882354706625, Press = -2.51861523584178
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13875.931   -13875.931   -14017.132   -14017.132    273.16399    273.16399    47902.294    47902.294   -1738.7263   -1738.7263 
    9000   -13875.891   -13875.891   -14015.444   -14015.444    269.97299    269.97299    47881.351    47881.351   -1026.8239   -1026.8239 
Loop time of 113.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.452 hours/ns, 8.832 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    | 112.22     | 112.22     | 112.22     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20321    | 0.20321    | 0.20321    |   0.0 |  0.18
Output  | 0.00022869 | 0.00022869 | 0.00022869 |   0.0 |  0.00
Modify  | 0.70286    | 0.70286    | 0.70286    |   0.0 |  0.62
Other   |            | 0.09705    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898440.0 ave      898440 max      898440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898440
Ave neighs/atom = 224.61000
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 = 272.96082485747, Press = 7.55584115225253
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13875.891   -13875.891   -14015.444   -14015.444    269.97299    269.97299    47881.351    47881.351   -1026.8239   -1026.8239 
   10000   -13873.962   -13873.962    -14015.21    -14015.21     273.2557     273.2557    47823.818    47823.818    776.19623    776.19623 
Loop time of 116.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.477 hours/ns, 8.553 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    | 115.81     | 115.81     | 115.81     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21345    | 0.21345    | 0.21345    |   0.0 |  0.18
Output  | 0.00017956 | 0.00017956 | 0.00017956 |   0.0 |  0.00
Modify  | 0.78631    | 0.78631    | 0.78631    |   0.0 |  0.67
Other   |            | 0.1034     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898958.0 ave      898958 max      898958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898958
Ave neighs/atom = 224.73950
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 = 272.945803306667, Press = 4.04804635535061
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13873.962   -13873.962    -14015.21    -14015.21     273.2557     273.2557    47823.818    47823.818    776.19623    776.19623 
   11000    -13877.76    -13877.76   -14017.875   -14017.875    271.06235    271.06235    47802.372    47802.372    1057.6896    1057.6896 
Loop time of 116.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.301 hours/ns, 8.600 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    | 115.17     | 115.17     | 115.17     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21575    | 0.21575    | 0.21575    |   0.0 |  0.19
Output  | 0.00032365 | 0.00032365 | 0.00032365 |   0.0 |  0.00
Modify  | 0.79101    | 0.79101    | 0.79101    |   0.0 |  0.68
Other   |            | 0.1047     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899242.0 ave      899242 max      899242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899242
Ave neighs/atom = 224.81050
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 = 272.811442145734, Press = 0.815242452347151
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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    -13877.76    -13877.76   -14017.875   -14017.875    271.06235    271.06235    47802.372    47802.372    1057.6896    1057.6896 
   12000   -13876.401   -13876.401   -14018.506   -14018.506    274.91258    274.91258    47830.225    47830.225    291.69914    291.69914 
Loop time of 125.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.987 hours/ns, 7.940 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.77     | 124.77     | 124.77     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22576    | 0.22576    | 0.22576    |   0.0 |  0.18
Output  | 0.00018074 | 0.00018074 | 0.00018074 |   0.0 |  0.00
Modify  | 0.84597    | 0.84597    | 0.84597    |   0.0 |  0.67
Other   |            | 0.1057     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899432.0 ave      899432 max      899432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899432
Ave neighs/atom = 224.85800
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 = 272.98623288149, Press = -4.11700958994391
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13876.401   -13876.401   -14018.506   -14018.506    274.91258    274.91258    47830.225    47830.225    291.69914    291.69914 
   13000   -13871.554   -13871.554   -14015.259   -14015.259    278.00788    278.00788    47943.686    47943.686   -2738.4335   -2738.4335 
Loop time of 124.084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.468 hours/ns, 8.059 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    | 122.88     | 122.88     | 122.88     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2297     | 0.2297     | 0.2297     |   0.0 |  0.19
Output  | 0.00027015 | 0.00027015 | 0.00027015 |   0.0 |  0.00
Modify  | 0.86352    | 0.86352    | 0.86352    |   0.0 |  0.70
Other   |            | 0.1071     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899242.0 ave      899242 max      899242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899242
Ave neighs/atom = 224.81050
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 = 273.086837176013, Press = -2.27570129807251
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13871.554   -13871.554   -14015.259   -14015.259    278.00788    278.00788    47943.686    47943.686   -2738.4335   -2738.4335 
   14000   -13875.546   -13875.546   -14017.458   -14017.458    274.53987    274.53987    47881.538    47881.538   -1126.7799   -1126.7799 
Loop time of 124.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.587 hours/ns, 8.031 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    | 123.3      | 123.3      | 123.3      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23102    | 0.23102    | 0.23102    |   0.0 |  0.19
Output  | 0.00018206 | 0.00018206 | 0.00018206 |   0.0 |  0.00
Modify  | 0.87216    | 0.87216    | 0.87216    |   0.0 |  0.70
Other   |            | 0.1075     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898282.0 ave      898282 max      898282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898282
Ave neighs/atom = 224.57050
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 = 273.254413741863, Press = 7.31620830171492
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13875.546   -13875.546   -14017.458   -14017.458    274.53987    274.53987    47881.538    47881.538   -1126.7799   -1126.7799 
   15000   -13872.016   -13872.016   -14016.882   -14016.882    280.25305    280.25305    47823.001    47823.001      686.533      686.533 
Loop time of 118.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.047 hours/ns, 8.406 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    | 117.82     | 117.82     | 117.82     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22087    | 0.22087    | 0.22087    |   0.0 |  0.19
Output  | 0.00023418 | 0.00023418 | 0.00023418 |   0.0 |  0.00
Modify  | 0.82187    | 0.82187    | 0.82187    |   0.0 |  0.69
Other   |            | 0.1057     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898518.0 ave      898518 max      898518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898518
Ave neighs/atom = 224.62950
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 = 273.279819476302, Press = 1.8768022350592
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13872.016   -13872.016   -14016.882   -14016.882    280.25305    280.25305    47823.001    47823.001      686.533      686.533 
   16000   -13875.878   -13875.878   -14017.951   -14017.951    274.84948    274.84948    47819.062    47819.062    589.29392    589.29392 
Loop time of 117.333 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.736 ns/day, 32.593 hours/ns, 8.523 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    | 116.2      | 116.2      | 116.2      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21863    | 0.21863    | 0.21863    |   0.0 |  0.19
Output  | 0.00027843 | 0.00027843 | 0.00027843 |   0.0 |  0.00
Modify  | 0.81225    | 0.81225    | 0.81225    |   0.0 |  0.69
Other   |            | 0.1052     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899264.0 ave      899264 max      899264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899264
Ave neighs/atom = 224.81600
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 = 273.258201674874, Press = -1.04447361136333
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13875.878   -13875.878   -14017.951   -14017.951    274.84948    274.84948    47819.062    47819.062    589.29392    589.29392 
   17000   -13877.655   -13877.655   -14017.302   -14017.302     270.1565     270.1565    47870.608    47870.608   -886.59401   -886.59401 
Loop time of 114.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.752 ns/day, 31.921 hours/ns, 8.702 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    | 113.88     | 113.88     | 113.88     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20772    | 0.20772    | 0.20772    |   0.0 |  0.18
Output  | 0.00018159 | 0.00018159 | 0.00018159 |   0.0 |  0.00
Modify  | 0.73075    | 0.73075    | 0.73075    |   0.0 |  0.64
Other   |            | 0.09881    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899130.0 ave      899130 max      899130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899130
Ave neighs/atom = 224.78250
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 = 273.265874538993, Press = -2.05747412397751
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13877.655   -13877.655   -14017.302   -14017.302     270.1565     270.1565    47870.608    47870.608   -886.59401   -886.59401 
   18000   -13874.075   -13874.075   -14014.189   -14014.189    271.06068    271.06068    47906.992    47906.992   -1644.4711   -1644.4711 
Loop time of 114.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.721 hours/ns, 8.757 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    | 113.23     | 113.23     | 113.23     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20014    | 0.20014    | 0.20014    |   0.0 |  0.18
Output  | 0.00018104 | 0.00018104 | 0.00018104 |   0.0 |  0.00
Modify  | 0.67585    | 0.67585    | 0.67585    |   0.0 |  0.59
Other   |            | 0.09477    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898894.0 ave      898894 max      898894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898894
Ave neighs/atom = 224.72350
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 = 273.139510186045, Press = 1.57381335998592
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13874.075   -13874.075   -14014.189   -14014.189    271.06068    271.06068    47906.992    47906.992   -1644.4711   -1644.4711 
   19000   -13877.804   -13877.804    -14019.59    -14019.59    274.29497    274.29497    47816.592    47816.592    527.39387    527.39387 
Loop time of 114.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.711 hours/ns, 8.760 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    | 113.19     | 113.19     | 113.19     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19976    | 0.19976    | 0.19976    |   0.0 |  0.17
Output  | 0.00017726 | 0.00017726 | 0.00017726 |   0.0 |  0.00
Modify  | 0.67707    | 0.67707    | 0.67707    |   0.0 |  0.59
Other   |            | 0.09432    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898644.0 ave      898644 max      898644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898644
Ave neighs/atom = 224.66100
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 = 273.097344910306, Press = 6.62485677690197
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13877.804   -13877.804    -14019.59    -14019.59    274.29497    274.29497    47816.592    47816.592    527.39387    527.39387 
   20000   -13869.148   -13869.148   -14012.107   -14012.107    276.56292    276.56292    47806.069    47806.069    1610.1652    1610.1652 
Loop time of 114.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.692 hours/ns, 8.765 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    | 113.12     | 113.12     | 113.12     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19909    | 0.19909    | 0.19909    |   0.0 |  0.17
Output  | 0.00018131 | 0.00018131 | 0.00018131 |   0.0 |  0.00
Modify  | 0.67793    | 0.67793    | 0.67793    |   0.0 |  0.59
Other   |            | 0.09465    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899428.0 ave      899428 max      899428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899428
Ave neighs/atom = 224.85700
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 = 273.135446911223, Press = 1.35541523232708
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13869.148   -13869.148   -14012.107   -14012.107    276.56292    276.56292    47806.069    47806.069    1610.1652    1610.1652 
   21000   -13872.551   -13872.551   -14015.051   -14015.051    275.67571    275.67571     47843.75     47843.75    259.16367    259.16367 
Loop time of 114.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.701 hours/ns, 8.762 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    | 113.15     | 113.15     | 113.15     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20121    | 0.20121    | 0.20121    |   0.0 |  0.18
Output  | 0.00022946 | 0.00022946 | 0.00022946 |   0.0 |  0.00
Modify  | 0.67531    | 0.67531    | 0.67531    |   0.0 |  0.59
Other   |            | 0.0947     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899504.0 ave      899504 max      899504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899504
Ave neighs/atom = 224.87600
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 = 273.199614763008, Press = -1.50123946947756
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13872.551   -13872.551   -14015.051   -14015.051    275.67571    275.67571     47843.75     47843.75    259.16367    259.16367 
   22000   -13872.449   -13872.449   -14015.447   -14015.447    276.63918    276.63918    47905.723    47905.723   -1625.2357   -1625.2357 
Loop time of 113.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.605 hours/ns, 8.789 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    | 112.81     | 112.81     | 112.81     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19997    | 0.19997    | 0.19997    |   0.0 |  0.18
Output  | 0.00018004 | 0.00018004 | 0.00018004 |   0.0 |  0.00
Modify  | 0.67655    | 0.67655    | 0.67655    |   0.0 |  0.59
Other   |            | 0.09454    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899210.0 ave      899210 max      899210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899210
Ave neighs/atom = 224.80250
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 = 273.16169342284, Press = -0.587806511600184
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13872.449   -13872.449   -14015.447   -14015.447    276.63918    276.63918    47905.723    47905.723   -1625.2357   -1625.2357 
   23000    -13874.63    -13874.63   -14014.871   -14014.871     271.3055     271.3055    47878.043    47878.043   -846.41443   -846.41443 
Loop time of 113.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 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    | 112.51     | 112.51     | 112.51     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20074    | 0.20074    | 0.20074    |   0.0 |  0.18
Output  | 0.00022907 | 0.00022907 | 0.00022907 |   0.0 |  0.00
Modify  | 0.67681    | 0.67681    | 0.67681    |   0.0 |  0.60
Other   |            | 0.09478    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898554.0 ave      898554 max      898554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898554
Ave neighs/atom = 224.63850
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 = 273.157004439627, Press = 1.92985534207643
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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    -13874.63    -13874.63   -14014.871   -14014.871     271.3055     271.3055    47878.043    47878.043   -846.41443   -846.41443 
   24000   -13878.188   -13878.188   -14018.961   -14018.961    272.33394    272.33394    47813.684    47813.684    633.44684    633.44684 
Loop time of 113.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.548 hours/ns, 8.805 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    | 112.6      | 112.6      | 112.6      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20073    | 0.20073    | 0.20073    |   0.0 |  0.18
Output  | 0.00018263 | 0.00018263 | 0.00018263 |   0.0 |  0.00
Modify  | 0.67818    | 0.67818    | 0.67818    |   0.0 |  0.60
Other   |            | 0.09451    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      898792.0 ave      898792 max      898792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898792
Ave neighs/atom = 224.69800
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 = 273.143903596761, Press = 1.95499920780176
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      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   -13878.188   -13878.188   -14018.961   -14018.961    272.33394    272.33394    47813.684    47813.684    633.44684    633.44684 
   25000   -13875.025   -13875.025   -14015.648   -14015.648    272.04424    272.04424    47823.385    47823.385    686.86969    686.86969 
Loop time of 102.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.570 hours/ns, 9.723 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    | 101.88     | 101.88     | 101.88     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1967     | 0.1967     | 0.1967     |   0.0 |  0.19
Output  | 0.00017646 | 0.00017646 | 0.00017646 |   0.0 |  0.00
Modify  | 0.67405    | 0.67405    | 0.67405    |   0.0 |  0.66
Other   |            | 0.09908    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899504.0 ave      899504 max      899504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899504
Ave neighs/atom = 224.87600
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47845.9628634403

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0