# 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 2.7947813645005226*${_u_distance}
variable latticeconst_converted equal 2.7947813645005226*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.79478136450052
Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814
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 (27.947814 27.947814 27.947814)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 21829.4863178415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*1*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 21829.4863178415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 21829.4863178415 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8223.5721   -8223.5721   -8288.9838   -8288.9838       253.15       253.15    21829.486    21829.486    3200.6052    3200.6052 
    1000    -8193.497    -8193.497     -8259.42     -8259.42    255.12853    255.12853    22304.048    22304.048    -239.2986    -239.2986 
Loop time of 31.0096 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.786 ns/day, 8.614 hours/ns, 32.248 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.376     | 30.376     | 30.376     |   0.0 | 97.96
Neigh   | 0.096001   | 0.096001   | 0.096001   |   0.0 |  0.31
Comm    | 0.12764    | 0.12764    | 0.12764    |   0.0 |  0.41
Output  | 0.00024376 | 0.00024376 | 0.00024376 |   0.0 |  0.00
Modify  | 0.34502    | 0.34502    | 0.34502    |   0.0 |  1.11
Other   |            | 0.06485    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5483.00 ave        5483 max        5483 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:      341858.0 ave      341858 max      341858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341858
Ave neighs/atom = 170.92900
Neighbor list builds = 2
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8193.497    -8193.497     -8259.42     -8259.42    255.12853    255.12853    22304.048    22304.048    -239.2986    -239.2986 
    2000     -8205.55     -8205.55   -8273.6252   -8273.6252    263.45831    263.45831    22255.945    22255.945   -48.905677   -48.905677 
Loop time of 32.2239 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.681 ns/day, 8.951 hours/ns, 31.033 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    | 31.636     | 31.636     | 31.636     |   0.0 | 98.17
Neigh   | 0.04755    | 0.04755    | 0.04755    |   0.0 |  0.15
Comm    | 0.12714    | 0.12714    | 0.12714    |   0.0 |  0.39
Output  | 0.00019385 | 0.00019385 | 0.00019385 |   0.0 |  0.00
Modify  | 0.34818    | 0.34818    | 0.34818    |   0.0 |  1.08
Other   |            | 0.06509    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5482.00 ave        5482 max        5482 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:      346000.0 ave      346000 max      346000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346000
Ave neighs/atom = 173.00000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -8205.55     -8205.55   -8273.6252   -8273.6252    263.45831    263.45831    22255.945    22255.945   -48.905677   -48.905677 
    3000   -8210.1948   -8210.1948   -8278.0008   -8278.0008    262.41606    262.41606    22213.834    22213.834    2164.8769    2164.8769 
Loop time of 32.9345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.623 ns/day, 9.148 hours/ns, 30.363 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    | 32.337     | 32.337     | 32.337     |   0.0 | 98.18
Neigh   | 0.04861    | 0.04861    | 0.04861    |   0.0 |  0.15
Comm    | 0.12997    | 0.12997    | 0.12997    |   0.0 |  0.39
Output  | 0.00019385 | 0.00019385 | 0.00019385 |   0.0 |  0.00
Modify  | 0.35378    | 0.35378    | 0.35378    |   0.0 |  1.07
Other   |            | 0.06543    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350068.0 ave      350068 max      350068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350068
Ave neighs/atom = 175.03400
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8210.1948   -8210.1948   -8278.0008   -8278.0008    262.41606    262.41606    22213.834    22213.834    2164.8769    2164.8769 
    4000   -8215.5202   -8215.5202   -8282.4882   -8282.4882    259.17316    259.17316    22228.661    22228.661   -761.69462   -761.69462 
Loop time of 32.4526 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.662 ns/day, 9.015 hours/ns, 30.814 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    | 31.912     | 31.912     | 31.912     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.40
Output  | 0.00022865 | 0.00022865 | 0.00022865 |   0.0 |  0.00
Modify  | 0.34608    | 0.34608    | 0.34608    |   0.0 |  1.07
Other   |            | 0.06577    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350696.0 ave      350696 max      350696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350696
Ave neighs/atom = 175.34800
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8215.5202   -8215.5202   -8282.4882   -8282.4882    259.17316    259.17316    22228.661    22228.661   -761.69462   -761.69462 
    5000   -8213.7423   -8213.7423   -8279.4283   -8279.4283    254.21162    254.21162    22239.053    22239.053   -534.87704   -534.87704 
Loop time of 33.0419 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.615 ns/day, 9.178 hours/ns, 30.265 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    | 32.488     | 32.488     | 32.488     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12971    | 0.12971    | 0.12971    |   0.0 |  0.39
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.358      | 0.358      | 0.358      |   0.0 |  1.08
Other   |            | 0.06575    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5542.00 ave        5542 max        5542 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:      350978.0 ave      350978 max      350978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350978
Ave neighs/atom = 175.48900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.348090088526, Press = 639.395424701002
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8213.7423   -8213.7423   -8279.4283   -8279.4283    254.21162    254.21162    22239.053    22239.053   -534.87704   -534.87704 
    6000   -8216.8812   -8216.8812   -8282.6802   -8282.6802    254.64877    254.64877    22204.609    22204.609    1382.2767    1382.2767 
Loop time of 33.1176 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.609 ns/day, 9.199 hours/ns, 30.195 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    | 32.551     | 32.551     | 32.551     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12905    | 0.12905    | 0.12905    |   0.0 |  0.39
Output  | 0.00015625 | 0.00015625 | 0.00015625 |   0.0 |  0.00
Modify  | 0.37245    | 0.37245    | 0.37245    |   0.0 |  1.12
Other   |            | 0.06508    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350676.0 ave      350676 max      350676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350676
Ave neighs/atom = 175.33800
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 = 252.97331654927, Press = -18.648794420285
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8216.8812   -8216.8812   -8282.6802   -8282.6802    254.64877    254.64877    22204.609    22204.609    1382.2767    1382.2767 
    7000   -8215.8261   -8215.8261   -8281.2807   -8281.2807    253.31583    253.31583    22271.432    22271.432   -3312.8335   -3312.8335 
Loop time of 33.4128 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.586 ns/day, 9.281 hours/ns, 29.929 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    | 32.84      | 32.84      | 32.84      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13036    | 0.13036    | 0.13036    |   0.0 |  0.39
Output  | 0.00019425 | 0.00019425 | 0.00019425 |   0.0 |  0.00
Modify  | 0.37711    | 0.37711    | 0.37711    |   0.0 |  1.13
Other   |            | 0.0655     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      351272.0 ave      351272 max      351272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351272
Ave neighs/atom = 175.63600
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 = 254.035161395612, Press = 2.46967612095328
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8215.8261   -8215.8261   -8281.2807   -8281.2807    253.31583    253.31583    22271.432    22271.432   -3312.8335   -3312.8335 
    8000   -8213.8947   -8213.8947   -8280.1445   -8280.1445     256.3936     256.3936    22214.434    22214.434    1095.5249    1095.5249 
Loop time of 34.2779 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.521 ns/day, 9.522 hours/ns, 29.173 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    | 33.684     | 33.684     | 33.684     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.39
Output  | 0.00015442 | 0.00015442 | 0.00015442 |   0.0 |  0.00
Modify  | 0.39381    | 0.39381    | 0.39381    |   0.0 |  1.15
Other   |            | 0.0659     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350266.0 ave      350266 max      350266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350266
Ave neighs/atom = 175.13300
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 = 254.108241763109, Press = 9.07089726623425
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8213.8947   -8213.8947   -8280.1445   -8280.1445     256.3936     256.3936    22214.434    22214.434    1095.5249    1095.5249 
    9000   -8216.3149   -8216.3149   -8280.6826   -8280.6826    249.10966    249.10966    22229.269    22229.269   -114.67654   -114.67654 
Loop time of 33.1951 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.603 ns/day, 9.221 hours/ns, 30.125 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    | 32.623     | 32.623     | 32.623     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13117    | 0.13117    | 0.13117    |   0.0 |  0.40
Output  | 0.00015367 | 0.00015367 | 0.00015367 |   0.0 |  0.00
Modify  | 0.37556    | 0.37556    | 0.37556    |   0.0 |  1.13
Other   |            | 0.06546    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      351308.0 ave      351308 max      351308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351308
Ave neighs/atom = 175.65400
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 = 254.043068220574, Press = 11.0358240772714
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8216.3149   -8216.3149   -8280.6826   -8280.6826    249.10966    249.10966    22229.269    22229.269   -114.67654   -114.67654 
   10000   -8214.8827   -8214.8827   -8280.3957   -8280.3957    253.54205    253.54205    22225.282    22225.282     313.2845     313.2845 
Loop time of 33.272 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.597 ns/day, 9.242 hours/ns, 30.055 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    | 32.701     | 32.701     | 32.701     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12914    | 0.12914    | 0.12914    |   0.0 |  0.39
Output  | 0.00015239 | 0.00015239 | 0.00015239 |   0.0 |  0.00
Modify  | 0.3757     | 0.3757     | 0.3757     |   0.0 |  1.13
Other   |            | 0.06576    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5537.00 ave        5537 max        5537 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:      351282.0 ave      351282 max      351282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351282
Ave neighs/atom = 175.64100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.259837558241, Press = 2.41860273839614
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8214.8827   -8214.8827   -8280.3957   -8280.3957    253.54205    253.54205    22225.282    22225.282     313.2845     313.2845 
   11000   -8217.0186   -8217.0186   -8281.8306   -8281.8306    250.82908    250.82908     22188.16     22188.16    3151.1983    3151.1983 
Loop time of 33.1802 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.604 ns/day, 9.217 hours/ns, 30.138 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    | 32.612     | 32.612     | 32.612     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12988    | 0.12988    | 0.12988    |   0.0 |  0.39
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.37297    | 0.37297    | 0.37297    |   0.0 |  1.12
Other   |            | 0.06542    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      351192.0 ave      351192 max      351192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351192
Ave neighs/atom = 175.59600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.176432545825, Press = 4.92002391937688
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8217.0186   -8217.0186   -8281.8306   -8281.8306    250.82908    250.82908     22188.16     22188.16    3151.1983    3151.1983 
   12000   -8213.2641   -8213.2641   -8278.8111   -8278.8111    253.67385    253.67385    22255.832    22255.832   -1286.1642   -1286.1642 
Loop time of 33.3181 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.593 ns/day, 9.255 hours/ns, 30.014 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    | 32.743     | 32.743     | 32.743     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1313     | 0.1313     | 0.1313     |   0.0 |  0.39
Output  | 0.00019515 | 0.00019515 | 0.00019515 |   0.0 |  0.00
Modify  | 0.37755    | 0.37755    | 0.37755    |   0.0 |  1.13
Other   |            | 0.06628    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      351712.0 ave      351712 max      351712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351712
Ave neighs/atom = 175.85600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.039710651718, Press = -4.73589144151732
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8213.2641   -8213.2641   -8278.8111   -8278.8111    253.67385    253.67385    22255.832    22255.832   -1286.1642   -1286.1642 
   13000   -8215.8529   -8215.8529    -8282.043    -8282.043    256.16259    256.16259    22225.952    22225.952    243.96991    243.96991 
Loop time of 33.8637 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.551 ns/day, 9.407 hours/ns, 29.530 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    | 33.277     | 33.277     | 33.277     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13173    | 0.13173    | 0.13173    |   0.0 |  0.39
Output  | 0.00019288 | 0.00019288 | 0.00019288 |   0.0 |  0.00
Modify  | 0.38909    | 0.38909    | 0.38909    |   0.0 |  1.15
Other   |            | 0.06572    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      350800.0 ave      350800 max      350800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350800
Ave neighs/atom = 175.40000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.259289480786, Press = 7.58095249191213
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8215.8529   -8215.8529    -8282.043    -8282.043    256.16259    256.16259    22225.952    22225.952    243.96991    243.96991 
   14000   -8211.8248   -8211.8248   -8279.8482   -8279.8482    263.25771    263.25771    22240.616    22240.616   -563.64494   -563.64494 
Loop time of 32.9489 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.622 ns/day, 9.152 hours/ns, 30.350 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    | 32.386     | 32.386     | 32.386     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12772    | 0.12772    | 0.12772    |   0.0 |  0.39
Output  | 0.00015122 | 0.00015122 | 0.00015122 |   0.0 |  0.00
Modify  | 0.37056    | 0.37056    | 0.37056    |   0.0 |  1.12
Other   |            | 0.06476    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5539.00 ave        5539 max        5539 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:      351350.0 ave      351350 max      351350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351350
Ave neighs/atom = 175.67500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.39493900281, Press = 2.76376436446324
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8211.8248   -8211.8248   -8279.8482   -8279.8482    263.25771    263.25771    22240.616    22240.616   -563.64494   -563.64494 
   15000   -8215.7939   -8215.7939   -8280.8171   -8280.8171    251.64646    251.64646    22246.228    22246.228   -944.60202   -944.60202 
Loop time of 33.8003 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.556 ns/day, 9.389 hours/ns, 29.586 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    | 33.212     | 33.212     | 33.212     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13289    | 0.13289    | 0.13289    |   0.0 |  0.39
Output  | 0.00015579 | 0.00015579 | 0.00015579 |   0.0 |  0.00
Modify  | 0.389      | 0.389      | 0.389      |   0.0 |  1.15
Other   |            | 0.0658     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      350756.0 ave      350756 max      350756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350756
Ave neighs/atom = 175.37800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.481211599527, Press = 3.28969547045786
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8215.7939   -8215.7939   -8280.8171   -8280.8171    251.64646    251.64646    22246.228    22246.228   -944.60202   -944.60202 
   16000   -8212.5961   -8212.5961    -8278.757    -8278.757    256.04974    256.04974    22239.909    22239.909   -151.32437   -151.32437 
Loop time of 33.2205 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.601 ns/day, 9.228 hours/ns, 30.102 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    | 32.646     | 32.646     | 32.646     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13038    | 0.13038    | 0.13038    |   0.0 |  0.39
Output  | 0.00019358 | 0.00019358 | 0.00019358 |   0.0 |  0.00
Modify  | 0.37782    | 0.37782    | 0.37782    |   0.0 |  1.14
Other   |            | 0.06587    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      351102.0 ave      351102 max      351102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351102
Ave neighs/atom = 175.55100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.561984337897, Press = 0.00894737312797088
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8212.5961   -8212.5961    -8278.757    -8278.757    256.04974    256.04974    22239.909    22239.909   -151.32437   -151.32437 
   17000   -8215.8538   -8215.8538   -8280.3024   -8280.3024    249.42301    249.42301    22222.177    22222.177    1065.5499    1065.5499 
Loop time of 33.8259 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.554 ns/day, 9.396 hours/ns, 29.563 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    | 33.239     | 33.239     | 33.239     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13349    | 0.13349    | 0.13349    |   0.0 |  0.39
Output  | 0.00018696 | 0.00018696 | 0.00018696 |   0.0 |  0.00
Modify  | 0.38727    | 0.38727    | 0.38727    |   0.0 |  1.14
Other   |            | 0.06604    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      351014.0 ave      351014 max      351014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351014
Ave neighs/atom = 175.50700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.597095730562, Press = 1.46331965866585
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8215.8538   -8215.8538   -8280.3024   -8280.3024    249.42301    249.42301    22222.177    22222.177    1065.5499    1065.5499 
   18000    -8214.511    -8214.511   -8281.4264   -8281.4264    258.96945    258.96945    22213.563    22213.563    1398.7423    1398.7423 
Loop time of 33.9522 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.545 ns/day, 9.431 hours/ns, 29.453 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    | 33.364     | 33.364     | 33.364     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1341     | 0.1341     | 0.1341     |   0.0 |  0.39
Output  | 0.00015618 | 0.00015618 | 0.00015618 |   0.0 |  0.00
Modify  | 0.38763    | 0.38763    | 0.38763    |   0.0 |  1.14
Other   |            | 0.06581    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5554.00 ave        5554 max        5554 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:      351484.0 ave      351484 max      351484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351484
Ave neighs/atom = 175.74200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.803095596045, Press = 0.889819232967096
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8214.511    -8214.511   -8281.4264   -8281.4264    258.96945    258.96945    22213.563    22213.563    1398.7423    1398.7423 
   19000   -8214.1361   -8214.1361    -8278.413    -8278.413    248.75821    248.75821    22237.941    22237.941    128.50259    128.50259 
Loop time of 33.7168 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.563 ns/day, 9.366 hours/ns, 29.659 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    | 33.133     | 33.133     | 33.133     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13209    | 0.13209    | 0.13209    |   0.0 |  0.39
Output  | 0.00015522 | 0.00015522 | 0.00015522 |   0.0 |  0.00
Modify  | 0.3856     | 0.3856     | 0.3856     |   0.0 |  1.14
Other   |            | 0.06637    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      351554.0 ave      351554 max      351554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351554
Ave neighs/atom = 175.77700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.748040445858, Press = 2.05081438842014
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8214.1361   -8214.1361    -8278.413    -8278.413    248.75821    248.75821    22237.941    22237.941    128.50259    128.50259 
   20000   -8215.3641   -8215.3641   -8281.9175   -8281.9175    257.56839    257.56839    22233.078    22233.078    -897.5106    -897.5106 
Loop time of 32.864 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.629 ns/day, 9.129 hours/ns, 30.428 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    | 32.299     | 32.299     | 32.299     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1291     | 0.1291     | 0.1291     |   0.0 |  0.39
Output  | 0.00016584 | 0.00016584 | 0.00016584 |   0.0 |  0.00
Modify  | 0.36995    | 0.36995    | 0.36995    |   0.0 |  1.13
Other   |            | 0.06608    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5544.00 ave        5544 max        5544 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:      351112.0 ave      351112 max      351112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351112
Ave neighs/atom = 175.55600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.70185968829, Press = -1.42803607502762
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8215.3641   -8215.3641   -8281.9175   -8281.9175    257.56839    257.56839    22233.078    22233.078    -897.5106    -897.5106 
   21000   -8213.1664   -8213.1664   -8278.6015   -8278.6015    253.24065    253.24065    22265.782    22265.782   -2384.3418   -2384.3418 
Loop time of 33.1444 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.607 ns/day, 9.207 hours/ns, 30.171 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    | 32.575     | 32.575     | 32.575     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13058    | 0.13058    | 0.13058    |   0.0 |  0.39
Output  | 0.00016626 | 0.00016626 | 0.00016626 |   0.0 |  0.00
Modify  | 0.37351    | 0.37351    | 0.37351    |   0.0 |  1.13
Other   |            | 0.06547    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5540.00 ave        5540 max        5540 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:      351340.0 ave      351340 max      351340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351340
Ave neighs/atom = 175.67000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.66068826337, Press = 0.461392124303284
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8213.1664   -8213.1664   -8278.6015   -8278.6015    253.24065    253.24065    22265.782    22265.782   -2384.3418   -2384.3418 
   22000   -8216.7979   -8216.7979    -8281.566    -8281.566    250.65928    250.65928    22195.443    22195.443    2422.2588    2422.2588 
Loop time of 33.4059 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.586 ns/day, 9.279 hours/ns, 29.935 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    | 32.83      | 32.83      | 32.83      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13111    | 0.13111    | 0.13111    |   0.0 |  0.39
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.37836    | 0.37836    | 0.37836    |   0.0 |  1.13
Other   |            | 0.06607    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350744.0 ave      350744 max      350744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350744
Ave neighs/atom = 175.37200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.625625754819, Press = 3.85621110041526
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8216.7979   -8216.7979    -8281.566    -8281.566    250.65928    250.65928    22195.443    22195.443    2422.2588    2422.2588 
   23000   -8212.5955   -8212.5955   -8279.2256   -8279.2256     257.8656     257.8656    22254.649    22254.649   -1516.5088   -1516.5088 
Loop time of 33.3663 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.589 ns/day, 9.268 hours/ns, 29.970 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.793     | 32.793     | 32.793     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12977    | 0.12977    | 0.12977    |   0.0 |  0.39
Output  | 0.00015369 | 0.00015369 | 0.00015369 |   0.0 |  0.00
Modify  | 0.37661    | 0.37661    | 0.37661    |   0.0 |  1.13
Other   |            | 0.06633    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      352046.0 ave      352046 max      352046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352046
Ave neighs/atom = 176.02300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.614131319716, Press = 0.803023728024935
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8212.5955   -8212.5955   -8279.2256   -8279.2256     257.8656     257.8656    22254.649    22254.649   -1516.5088   -1516.5088 
   24000   -8216.2624   -8216.2624   -8280.5861   -8280.5861    248.93949    248.93949     22231.88     22231.88   -6.4897989   -6.4897989 
Loop time of 33.7628 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.559 ns/day, 9.379 hours/ns, 29.618 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    | 33.18      | 33.18      | 33.18      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13291    | 0.13291    | 0.13291    |   0.0 |  0.39
Output  | 0.00015154 | 0.00015154 | 0.00015154 |   0.0 |  0.00
Modify  | 0.38401    | 0.38401    | 0.38401    |   0.0 |  1.14
Other   |            | 0.06605    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5545.00 ave        5545 max        5545 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:      350738.0 ave      350738 max      350738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350738
Ave neighs/atom = 175.36900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.714577175082, Press = 1.48967838948029
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8216.2624   -8216.2624   -8280.5861   -8280.5861    248.93949    248.93949     22231.88     22231.88   -6.4897989   -6.4897989 
   25000   -8213.7698   -8213.7698   -8278.6662   -8278.6662    251.15547    251.15547     22243.46     22243.46   -376.65084   -376.65084 
Loop time of 33.4123 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.586 ns/day, 9.281 hours/ns, 29.929 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    | 32.839     | 32.839     | 32.839     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1305     | 0.1305     | 0.1305     |   0.0 |  0.39
Output  | 0.00015326 | 0.00015326 | 0.00015326 |   0.0 |  0.00
Modify  | 0.37689    | 0.37689    | 0.37689    |   0.0 |  1.13
Other   |            | 0.06557    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5529.00 ave        5529 max        5529 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:      351076.0 ave      351076 max      351076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351076
Ave neighs/atom = 175.53800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.677373953434, Press = 0.32216233777411
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8213.7698   -8213.7698   -8278.6662   -8278.6662    251.15547    251.15547     22243.46     22243.46   -376.65084   -376.65084 
   26000   -8218.7291   -8218.7291   -8281.4859   -8281.4859    242.87526    242.87526    22217.933    22217.933    938.34251    938.34251 
Loop time of 32.99 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.619 ns/day, 9.164 hours/ns, 30.312 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    | 32.418     | 32.418     | 32.418     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13071    | 0.13071    | 0.13071    |   0.0 |  0.40
Output  | 0.00042737 | 0.00042737 | 0.00042737 |   0.0 |  0.00
Modify  | 0.37606    | 0.37606    | 0.37606    |   0.0 |  1.14
Other   |            | 0.06517    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350996.0 ave      350996 max      350996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350996
Ave neighs/atom = 175.49800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.606764244633, Press = 0.462854839325115
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8218.7291   -8218.7291   -8281.4859   -8281.4859    242.87526    242.87526    22217.933    22217.933    938.34251    938.34251 
   27000   -8214.0146   -8214.0146    -8278.018    -8278.018    247.69974    247.69974     22245.59     22245.59   -426.09011   -426.09011 
Loop time of 33.3234 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.593 ns/day, 9.256 hours/ns, 30.009 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    | 32.752     | 32.752     | 32.752     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13033    | 0.13033    | 0.13033    |   0.0 |  0.39
Output  | 0.00015862 | 0.00015862 | 0.00015862 |   0.0 |  0.00
Modify  | 0.37425    | 0.37425    | 0.37425    |   0.0 |  1.12
Other   |            | 0.06615    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      351742.0 ave      351742 max      351742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351742
Ave neighs/atom = 175.87100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.521042381317, Press = 2.0056514347105
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8214.0146   -8214.0146    -8278.018    -8278.018    247.69974    247.69974     22245.59     22245.59   -426.09011   -426.09011 
   28000   -8217.5162   -8217.5162   -8282.7375   -8282.7375    252.41318    252.41318    22193.435    22193.435     2381.536     2381.536 
Loop time of 33.647 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.568 ns/day, 9.346 hours/ns, 29.720 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    | 33.067     | 33.067     | 33.067     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13148    | 0.13148    | 0.13148    |   0.0 |  0.39
Output  | 0.000154   | 0.000154   | 0.000154   |   0.0 |  0.00
Modify  | 0.38208    | 0.38208    | 0.38208    |   0.0 |  1.14
Other   |            | 0.06603    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350884.0 ave      350884 max      350884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350884
Ave neighs/atom = 175.44200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.459768561702, Press = 0.0897769505508876
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8217.5162   -8217.5162   -8282.7375   -8282.7375    252.41318    252.41318    22193.435    22193.435     2381.536     2381.536 
   29000   -8214.4699   -8214.4699   -8279.7592   -8279.7592    252.67652    252.67652    22248.758    22248.758   -815.61324   -815.61324 
Loop time of 34.6389 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.494 ns/day, 9.622 hours/ns, 28.869 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    | 34.032     | 34.032     | 34.032     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13636    | 0.13636    | 0.13636    |   0.0 |  0.39
Output  | 0.00015981 | 0.00015981 | 0.00015981 |   0.0 |  0.00
Modify  | 0.40303    | 0.40303    | 0.40303    |   0.0 |  1.16
Other   |            | 0.06721    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      351590.0 ave      351590 max      351590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351590
Ave neighs/atom = 175.79500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.43879698616, Press = 2.10204311125321
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8214.4699   -8214.4699   -8279.7592   -8279.7592    252.67652    252.67652    22248.758    22248.758   -815.61324   -815.61324 
   30000    -8218.183    -8218.183   -8282.4858   -8282.4858    248.85835    248.85835    22204.816    22204.816    1405.3267    1405.3267 
Loop time of 32.7657 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.637 ns/day, 9.102 hours/ns, 30.520 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    | 32.203     | 32.203     | 32.203     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.39
Output  | 0.00015378 | 0.00015378 | 0.00015378 |   0.0 |  0.00
Modify  | 0.369      | 0.369      | 0.369      |   0.0 |  1.13
Other   |            | 0.0652     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5544.00 ave        5544 max        5544 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:      351034.0 ave      351034 max      351034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351034
Ave neighs/atom = 175.51700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.343131047771, Press = -0.554710647724687
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -8218.183    -8218.183   -8282.4858   -8282.4858    248.85835    248.85835    22204.816    22204.816    1405.3267    1405.3267 
   31000   -8216.7762   -8216.7762   -8281.0714   -8281.0714    248.82895    248.82895    22269.084    22269.084   -3328.9814   -3328.9814 
Loop time of 33.0724 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.612 ns/day, 9.187 hours/ns, 30.237 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    | 32.501     | 32.501     | 32.501     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13032    | 0.13032    | 0.13032    |   0.0 |  0.39
Output  | 0.00025506 | 0.00025506 | 0.00025506 |   0.0 |  0.00
Modify  | 0.37502    | 0.37502    | 0.37502    |   0.0 |  1.13
Other   |            | 0.06601    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      351560.0 ave      351560 max      351560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351560
Ave neighs/atom = 175.78000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.304544595899, Press = -0.562843962842694
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8216.7762   -8216.7762   -8281.0714   -8281.0714    248.82895    248.82895    22269.084    22269.084   -3328.9814   -3328.9814 
   32000    -8214.484    -8214.484     -8279.75     -8279.75    252.58602    252.58602      22182.8      22182.8    4422.2247    4422.2247 
Loop time of 33.4169 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.586 ns/day, 9.282 hours/ns, 29.925 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    | 32.837     | 32.837     | 32.837     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13177    | 0.13177    | 0.13177    |   0.0 |  0.39
Output  | 0.00015645 | 0.00015645 | 0.00015645 |   0.0 |  0.00
Modify  | 0.38175    | 0.38175    | 0.38175    |   0.0 |  1.14
Other   |            | 0.06639    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350402.0 ave      350402 max      350402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350402
Ave neighs/atom = 175.20100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.278423551268, Press = 3.24127676956647
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -8214.484    -8214.484     -8279.75     -8279.75    252.58602    252.58602      22182.8      22182.8    4422.2247    4422.2247 
   33000   -8215.5198   -8215.5198   -8281.2779   -8281.2779    254.49031    254.49031    22250.492    22250.492   -1889.4268   -1889.4268 
Loop time of 33.463 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.582 ns/day, 9.295 hours/ns, 29.884 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    | 32.886     | 32.886     | 32.886     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13073    | 0.13073    | 0.13073    |   0.0 |  0.39
Output  | 0.00015599 | 0.00015599 | 0.00015599 |   0.0 |  0.00
Modify  | 0.38027    | 0.38027    | 0.38027    |   0.0 |  1.14
Other   |            | 0.06617    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5537.00 ave        5537 max        5537 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:      352000.0 ave      352000 max      352000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352000
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 = 253.363432046094, Press = -0.174171492364979
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8215.5198   -8215.5198   -8281.2779   -8281.2779    254.49031    254.49031    22250.492    22250.492   -1889.4268   -1889.4268 
   34000   -8214.6036   -8214.6036   -8281.5073   -8281.5073    258.92434    258.92434    22241.732    22241.732   -1106.4507   -1106.4507 
Loop time of 33.3314 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.592 ns/day, 9.259 hours/ns, 30.002 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    | 32.757     | 32.757     | 32.757     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13159    | 0.13159    | 0.13159    |   0.0 |  0.39
Output  | 0.00015165 | 0.00015165 | 0.00015165 |   0.0 |  0.00
Modify  | 0.37659    | 0.37659    | 0.37659    |   0.0 |  1.13
Other   |            | 0.0664     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      350970.0 ave      350970 max      350970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350970
Ave neighs/atom = 175.48500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.356955461176, Press = 2.23674175441238
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8214.6036   -8214.6036   -8281.5073   -8281.5073    258.92434    258.92434    22241.732    22241.732   -1106.4507   -1106.4507 
   35000   -8216.7497   -8216.7497   -8281.6996   -8281.6996    251.36289    251.36289    22201.291    22201.291    2335.7825    2335.7825 
Loop time of 32.9012 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.626 ns/day, 9.139 hours/ns, 30.394 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    | 32.334     | 32.334     | 32.334     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12963    | 0.12963    | 0.12963    |   0.0 |  0.39
Output  | 0.00015216 | 0.00015216 | 0.00015216 |   0.0 |  0.00
Modify  | 0.37118    | 0.37118    | 0.37118    |   0.0 |  1.13
Other   |            | 0.06574    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      350908.0 ave      350908 max      350908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350908
Ave neighs/atom = 175.45400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.310047175751, Press = -0.436739195284194
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8216.7497   -8216.7497   -8281.6996   -8281.6996    251.36289    251.36289    22201.291    22201.291    2335.7825    2335.7825 
   36000    -8216.531    -8216.531   -8280.2509   -8280.2509    246.60241    246.60241    22260.978    22260.978   -2374.7546   -2374.7546 
Loop time of 33.098 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.610 ns/day, 9.194 hours/ns, 30.213 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    | 32.527     | 32.527     | 32.527     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13079    | 0.13079    | 0.13079    |   0.0 |  0.40
Output  | 0.00015409 | 0.00015409 | 0.00015409 |   0.0 |  0.00
Modify  | 0.37489    | 0.37489    | 0.37489    |   0.0 |  1.13
Other   |            | 0.0655     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      351520.0 ave      351520 max      351520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351520
Ave neighs/atom = 175.76000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.248944810913, Press = 1.01199429508964
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -8216.531    -8216.531   -8280.2509   -8280.2509    246.60241    246.60241    22260.978    22260.978   -2374.7546   -2374.7546 
   37000   -8212.8619   -8212.8619   -8279.8788   -8279.8788    259.36247    259.36247    22192.492    22192.492    3572.2626    3572.2626 
Loop time of 32.6576 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.646 ns/day, 9.072 hours/ns, 30.621 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    | 32.096     | 32.096     | 32.096     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12875    | 0.12875    | 0.12875    |   0.0 |  0.39
Output  | 0.00015371 | 0.00015371 | 0.00015371 |   0.0 |  0.00
Modify  | 0.36731    | 0.36731    | 0.36731    |   0.0 |  1.12
Other   |            | 0.06584    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5548.00 ave        5548 max        5548 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:      350390.0 ave      350390 max      350390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350390
Ave neighs/atom = 175.19500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.263922365888, Press = 1.9995600277293
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8212.8619   -8212.8619   -8279.8788   -8279.8788    259.36247    259.36247    22192.492    22192.492    3572.2626    3572.2626 
   38000   -8215.6477   -8215.6477    -8281.733    -8281.733    255.75671    255.75671    22247.742    22247.742   -1495.0802   -1495.0802 
Loop time of 32.9236 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.624 ns/day, 9.145 hours/ns, 30.373 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    | 32.355     | 32.355     | 32.355     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12926    | 0.12926    | 0.12926    |   0.0 |  0.39
Output  | 0.00015601 | 0.00015601 | 0.00015601 |   0.0 |  0.00
Modify  | 0.37347    | 0.37347    | 0.37347    |   0.0 |  1.13
Other   |            | 0.06553    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      351894.0 ave      351894 max      351894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351894
Ave neighs/atom = 175.94700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
22230.4560229777

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0