# 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 3.620000052452088*${_u_distance}
variable latticeconst_converted equal 3.620000052452088*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000005245209
Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001
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 (36.200001 36.200001 36.200001)
  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 (36.200001 36.200001 36.200001)
  create_atoms CPU = 0.004 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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_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 47437.9300620595    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9300620595*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9300620595 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_803527979660_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15     47437.93     47437.93    3644.7457    3644.7457 
    1000   -13825.372   -13825.372   -13987.026   -13987.026    312.72997    312.72997    48075.058    48075.058    320.07529    320.07529 
Loop time of 63.9409 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.761 hours/ns, 15.639 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    | 62.95      | 62.95      | 62.95      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20178    | 0.20178    | 0.20178    |   0.0 |  0.32
Output  | 0.00022682 | 0.00022682 | 0.00022682 |   0.0 |  0.00
Modify  | 0.68435    | 0.68435    | 0.68435    |   0.0 |  1.07
Other   |            | 0.1041     |            |       |  0.16

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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13825.372   -13825.372   -13987.026   -13987.026    312.72997    312.72997    48075.058    48075.058    320.07529    320.07529 
    2000   -13838.288   -13838.288   -13999.304   -13999.304    311.49669    311.49669    48042.606    48042.606   -335.14615   -335.14615 
Loop time of 63.1797 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.550 hours/ns, 15.828 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    | 62.206     | 62.206     | 62.206     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19885    | 0.19885    | 0.19885    |   0.0 |  0.31
Output  | 0.00026407 | 0.00026407 | 0.00026407 |   0.0 |  0.00
Modify  | 0.67085    | 0.67085    | 0.67085    |   0.0 |  1.06
Other   |            | 0.1038     |            |       |  0.16

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:      672620.0 ave      672620 max      672620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672620
Ave neighs/atom = 168.15500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13838.288   -13838.288   -13999.304   -13999.304    311.49669    311.49669    48042.606    48042.606   -335.14615   -335.14615 
    3000    -13830.31    -13830.31   -13995.682   -13995.682     319.9223     319.9223    48071.348    48071.348   -590.10643   -590.10643 
Loop time of 62.9428 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.484 hours/ns, 15.887 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    | 61.976     | 61.976     | 61.976     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19593    | 0.19593    | 0.19593    |   0.0 |  0.31
Output  | 0.00021319 | 0.00021319 | 0.00021319 |   0.0 |  0.00
Modify  | 0.66655    | 0.66655    | 0.66655    |   0.0 |  1.06
Other   |            | 0.1036     |            |       |  0.16

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:      674240.0 ave      674240 max      674240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674240
Ave neighs/atom = 168.56000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13830.31    -13830.31   -13995.682   -13995.682     319.9223     319.9223    48071.348    48071.348   -590.10643   -590.10643 
    4000   -13838.928   -13838.928   -13997.613   -13997.613    306.98667    306.98667    48013.557    48013.557    744.06747    744.06747 
Loop time of 62.6622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.406 hours/ns, 15.959 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    | 61.693     | 61.693     | 61.693     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19694    | 0.19694    | 0.19694    |   0.0 |  0.31
Output  | 0.00024737 | 0.00024737 | 0.00024737 |   0.0 |  0.00
Modify  | 0.66732    | 0.66732    | 0.66732    |   0.0 |  1.06
Other   |            | 0.1048     |            |       |  0.17

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:      673662.0 ave      673662 max      673662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673662
Ave neighs/atom = 168.41550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13838.928   -13838.928   -13997.613   -13997.613    306.98667    306.98667    48013.557    48013.557    744.06747    744.06747 
    5000   -13830.595   -13830.595   -13993.868   -13993.868    315.86247    315.86247    48074.567    48074.567   -478.04553   -478.04553 
Loop time of 64.1654 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.824 hours/ns, 15.585 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    | 63.176     | 63.176     | 63.176     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1996     | 0.1996     | 0.1996     |   0.0 |  0.31
Output  | 0.0001786  | 0.0001786  | 0.0001786  |   0.0 |  0.00
Modify  | 0.68539    | 0.68539    | 0.68539    |   0.0 |  1.07
Other   |            | 0.1045     |            |       |  0.16

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:      674952.0 ave      674952 max      674952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674952
Ave neighs/atom = 168.73800
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 = 318.650431014448, Press = -27.7088895284017
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13830.595   -13830.595   -13993.868   -13993.868    315.86247    315.86247    48074.567    48074.567   -478.04553   -478.04553 
    6000   -13835.202   -13835.202   -13998.107   -13998.107    315.15091    315.15091    48068.542    48068.542   -936.43918   -936.43918 
Loop time of 62.8821 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.374 ns/day, 17.467 hours/ns, 15.903 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    | 61.888     | 61.888     | 61.888     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19769    | 0.19769    | 0.19769    |   0.0 |  0.31
Output  | 0.00018431 | 0.00018431 | 0.00018431 |   0.0 |  0.00
Modify  | 0.69144    | 0.69144    | 0.69144    |   0.0 |  1.10
Other   |            | 0.1047     |            |       |  0.17

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:      673794.0 ave      673794 max      673794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673794
Ave neighs/atom = 168.44850
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 = 312.998524682304, Press = -55.1430806906265
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13835.202   -13835.202   -13998.107   -13998.107    315.15091    315.15091    48068.542    48068.542   -936.43918   -936.43918 
    7000   -13833.666   -13833.666   -13998.133   -13998.133    318.17141    318.17141    47962.219    47962.219    2106.8358    2106.8358 
Loop time of 63.1932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.554 hours/ns, 15.824 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    | 62.19      | 62.19      | 62.19      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20011    | 0.20011    | 0.20011    |   0.0 |  0.32
Output  | 0.00022129 | 0.00022129 | 0.00022129 |   0.0 |  0.00
Modify  | 0.69878    | 0.69878    | 0.69878    |   0.0 |  1.11
Other   |            | 0.1045     |            |       |  0.17

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:      673962.0 ave      673962 max      673962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673962
Ave neighs/atom = 168.49050
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 = 313.416139634863, Press = 9.01568433194758
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13833.666   -13833.666   -13998.133   -13998.133    318.17141    318.17141    47962.219    47962.219    2106.8358    2106.8358 
    8000   -13834.383   -13834.383   -13998.246   -13998.246    317.00388    317.00388    48076.658    48076.658   -1103.7494   -1103.7494 
Loop time of 62.7792 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.376 ns/day, 17.439 hours/ns, 15.929 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    | 61.784     | 61.784     | 61.784     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19675    | 0.19675    | 0.19675    |   0.0 |  0.31
Output  | 0.0001776  | 0.0001776  | 0.0001776  |   0.0 |  0.00
Modify  | 0.6946     | 0.6946     | 0.6946     |   0.0 |  1.11
Other   |            | 0.1037     |            |       |  0.17

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:      675976.0 ave      675976 max      675976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675976
Ave neighs/atom = 168.99400
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 = 312.914816787697, Press = 7.59626753506433
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13834.383   -13834.383   -13998.246   -13998.246    317.00388    317.00388    48076.658    48076.658   -1103.7494   -1103.7494 
    9000   -13834.713   -13834.713   -13996.235   -13996.235     312.4753     312.4753    48070.739    48070.739   -753.84961   -753.84961 
Loop time of 63.0084 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.502 hours/ns, 15.871 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    | 62.014     | 62.014     | 62.014     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19802    | 0.19802    | 0.19802    |   0.0 |  0.31
Output  | 0.00018214 | 0.00018214 | 0.00018214 |   0.0 |  0.00
Modify  | 0.69245    | 0.69245    | 0.69245    |   0.0 |  1.10
Other   |            | 0.1037     |            |       |  0.16

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:      673522.0 ave      673522 max      673522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673522
Ave neighs/atom = 168.38050
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 = 312.760419474164, Press = -3.83697739055002
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13834.713   -13834.713   -13996.235   -13996.235     312.4753     312.4753    48070.739    48070.739   -753.84961   -753.84961 
   10000   -13834.648   -13834.648   -13994.168   -13994.168    308.60226    308.60226    48007.748    48007.748    1317.7715    1317.7715 
Loop time of 62.5979 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.380 ns/day, 17.388 hours/ns, 15.975 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.604     | 61.604     | 61.604     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19819    | 0.19819    | 0.19819    |   0.0 |  0.32
Output  | 0.00017626 | 0.00017626 | 0.00017626 |   0.0 |  0.00
Modify  | 0.69125    | 0.69125    | 0.69125    |   0.0 |  1.10
Other   |            | 0.1039     |            |       |  0.17

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:      673788.0 ave      673788 max      673788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673788
Ave neighs/atom = 168.44700
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 = 312.846185291752, Press = -1.6064901150735
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13834.648   -13834.648   -13994.168   -13994.168    308.60226    308.60226    48007.748    48007.748    1317.7715    1317.7715 
   11000   -13834.654   -13834.654   -13995.672   -13995.672    311.49967    311.49967    48031.249    48031.249    357.03965    357.03965 
Loop time of 62.5019 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.362 hours/ns, 16.000 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    | 61.522     | 61.522     | 61.522     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1961     | 0.1961     | 0.1961     |   0.0 |  0.31
Output  | 0.00018063 | 0.00018063 | 0.00018063 |   0.0 |  0.00
Modify  | 0.68042    | 0.68042    | 0.68042    |   0.0 |  1.09
Other   |            | 0.1031     |            |       |  0.16

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:      674728.0 ave      674728 max      674728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674728
Ave neighs/atom = 168.68200
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 = 313.093703171348, Press = 1.61592203521873
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13834.654   -13834.654   -13995.672   -13995.672    311.49967    311.49967    48031.249    48031.249    357.03965    357.03965 
   12000   -13829.239   -13829.239   -13996.291   -13996.291    323.17249    323.17249    48120.003    48120.003   -1989.1946   -1989.1946 
Loop time of 63.7606 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.711 hours/ns, 15.684 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    | 62.742     | 62.742     | 62.742     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20245    | 0.20245    | 0.20245    |   0.0 |  0.32
Output  | 0.00018189 | 0.00018189 | 0.00018189 |   0.0 |  0.00
Modify  | 0.71096    | 0.71096    | 0.71096    |   0.0 |  1.12
Other   |            | 0.1053     |            |       |  0.17

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:      674062.0 ave      674062 max      674062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674062
Ave neighs/atom = 168.51550
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 = 313.283552669774, Press = 2.10870668268144
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13829.239   -13829.239   -13996.291   -13996.291    323.17249    323.17249    48120.003    48120.003   -1989.1946   -1989.1946 
   13000   -13834.801   -13834.801   -13995.439   -13995.439    310.76618    310.76618    48017.646    48017.646     826.8349     826.8349 
Loop time of 63.4488 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.625 hours/ns, 15.761 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    | 62.449     | 62.449     | 62.449     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19973    | 0.19973    | 0.19973    |   0.0 |  0.31
Output  | 0.00022911 | 0.00022911 | 0.00022911 |   0.0 |  0.00
Modify  | 0.69665    | 0.69665    | 0.69665    |   0.0 |  1.10
Other   |            | 0.1037     |            |       |  0.16

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:      672612.0 ave      672612 max      672612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672612
Ave neighs/atom = 168.15300
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 = 313.406362880987, Press = -6.32785059222307
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13834.801   -13834.801   -13995.439   -13995.439    310.76618    310.76618    48017.646    48017.646     826.8349     826.8349 
   14000   -13839.364   -13839.364   -14000.302   -14000.302    311.34582    311.34582    48020.737    48020.737    215.02144    215.02144 
Loop time of 62.7249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.424 hours/ns, 15.943 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    | 61.734     | 61.734     | 61.734     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19845    | 0.19845    | 0.19845    |   0.0 |  0.32
Output  | 0.00017717 | 0.00017717 | 0.00017717 |   0.0 |  0.00
Modify  | 0.68977    | 0.68977    | 0.68977    |   0.0 |  1.10
Other   |            | 0.103      |            |       |  0.16

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:      674582.0 ave      674582 max      674582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674582
Ave neighs/atom = 168.64550
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 = 313.183933123523, Press = 3.83700195987124
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13839.364   -13839.364   -14000.302   -14000.302    311.34582    311.34582    48020.737    48020.737    215.02144    215.02144 
   15000   -13834.298   -13834.298    -13994.12    -13994.12    309.18616    309.18616    48120.693    48120.693   -1887.7305   -1887.7305 
Loop time of 62.4426 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.384 ns/day, 17.345 hours/ns, 16.015 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    | 61.454     | 61.454     | 61.454     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19583    | 0.19583    | 0.19583    |   0.0 |  0.31
Output  | 0.00017685 | 0.00017685 | 0.00017685 |   0.0 |  0.00
Modify  | 0.68875    | 0.68875    | 0.68875    |   0.0 |  1.10
Other   |            | 0.1042     |            |       |  0.17

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:      674832.0 ave      674832 max      674832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674832
Ave neighs/atom = 168.70800
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 = 313.046841459067, Press = -2.93734831692462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13834.298   -13834.298    -13994.12    -13994.12    309.18616    309.18616    48120.693    48120.693   -1887.7305   -1887.7305 
   16000   -13831.952   -13831.952   -13996.425   -13996.425    318.18444    318.18444    48011.592    48011.592    1031.2447    1031.2447 
Loop time of 63.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.701 hours/ns, 15.692 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    | 62.714     | 62.714     | 62.714     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20086    | 0.20086    | 0.20086    |   0.0 |  0.32
Output  | 0.00022786 | 0.00022786 | 0.00022786 |   0.0 |  0.00
Modify  | 0.70573    | 0.70573    | 0.70573    |   0.0 |  1.11
Other   |            | 0.1042     |            |       |  0.16

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:      672180.0 ave      672180 max      672180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672180
Ave neighs/atom = 168.04500
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 = 312.914328909334, Press = -1.84093466389569
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13831.952   -13831.952   -13996.425   -13996.425    318.18444    318.18444    48011.592    48011.592    1031.2447    1031.2447 
   17000   -13836.937   -13836.937   -13995.517   -13995.517    306.78337    306.78337    48044.699    48044.699    157.52287    157.52287 
Loop time of 62.4704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 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    | 61.486     | 61.486     | 61.486     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19582    | 0.19582    | 0.19582    |   0.0 |  0.31
Output  | 0.00017776 | 0.00017776 | 0.00017776 |   0.0 |  0.00
Modify  | 0.68562    | 0.68562    | 0.68562    |   0.0 |  1.10
Other   |            | 0.1032     |            |       |  0.17

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:      674610.0 ave      674610 max      674610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674610
Ave neighs/atom = 168.65250
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 = 313.019810939939, Press = 3.95248026321431
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13836.937   -13836.937   -13995.517   -13995.517    306.78337    306.78337    48044.699    48044.699    157.52287    157.52287 
   18000   -13833.482   -13833.482   -13992.551   -13992.551    307.72967    307.72967    48095.874    48095.874   -1113.0626   -1113.0626 
Loop time of 62.558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.377 hours/ns, 15.985 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    | 61.57      | 61.57      | 61.57      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19515    | 0.19515    | 0.19515    |   0.0 |  0.31
Output  | 0.0002231  | 0.0002231  | 0.0002231  |   0.0 |  0.00
Modify  | 0.68835    | 0.68835    | 0.68835    |   0.0 |  1.10
Other   |            | 0.1039     |            |       |  0.17

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:      674044.0 ave      674044 max      674044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 674044
Ave neighs/atom = 168.51100
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 = 313.090758019811, Press = -0.352448906725617
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13833.482   -13833.482   -13992.551   -13992.551    307.72967    307.72967    48095.874    48095.874   -1113.0626   -1113.0626 
   19000   -13835.162   -13835.162   -13995.923   -13995.923    311.00228    311.00228    48060.305    48060.305   -296.56818   -296.56818 
Loop time of 63.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.509 hours/ns, 15.865 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    | 62.033     | 62.033     | 62.033     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19844    | 0.19844    | 0.19844    |   0.0 |  0.31
Output  | 0.00018221 | 0.00018221 | 0.00018221 |   0.0 |  0.00
Modify  | 0.69772    | 0.69772    | 0.69772    |   0.0 |  1.11
Other   |            | 0.104      |            |       |  0.16

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:      672716.0 ave      672716 max      672716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672716
Ave neighs/atom = 168.17900
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 = 313.061065655203, Press = -4.07346422214667
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13835.162   -13835.162   -13995.923   -13995.923    311.00228    311.00228    48060.305    48060.305   -296.56818   -296.56818 
   20000   -13829.308   -13829.308   -13994.767   -13994.767    320.09072    320.09072     47977.12     47977.12    2219.7436    2219.7436 
Loop time of 63.2191 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.561 hours/ns, 15.818 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    | 62.222     | 62.222     | 62.222     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19683    | 0.19683    | 0.19683    |   0.0 |  0.31
Output  | 0.00017571 | 0.00017571 | 0.00017571 |   0.0 |  0.00
Modify  | 0.69565    | 0.69565    | 0.69565    |   0.0 |  1.10
Other   |            | 0.104      |            |       |  0.16

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:      673670.0 ave      673670 max      673670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 673670
Ave neighs/atom = 168.41750
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
48044.3124691069

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0