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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.519999980926514*${_u_distance}
variable latticeconst_converted equal 3.519999980926514*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998092651
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
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 (35.200000 35.200000 35.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

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


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2072910155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2072910155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2072910155 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_266134052596_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.207    43614.207    3457.9479    3457.9479 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63398    274.63398    43886.692    43886.692    622.41329    622.41329 
Loop time of 128.589 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.719 hours/ns, 7.777 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    | 127.45     | 127.45     | 127.45     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22283    | 0.22283    | 0.22283    |   0.0 |  0.17
Output  | 0.00022688 | 0.00022688 | 0.00022688 |   0.0 |  0.00
Modify  | 0.80215    | 0.80215    | 0.80215    |   0.0 |  0.62
Other   |            | 0.1115     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63398    274.63398    43886.692    43886.692    622.41329    622.41329 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80814    257.80814    43921.746    43921.746   -1276.5115   -1276.5115 
Loop time of 123.234 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.232 hours/ns, 8.115 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.14     | 122.14     | 122.14     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21711    | 0.21711    | 0.21711    |   0.0 |  0.18
Output  | 0.00021362 | 0.00021362 | 0.00021362 |   0.0 |  0.00
Modify  | 0.7643     | 0.7643     | 0.7643     |   0.0 |  0.62
Other   |            | 0.1111     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8410.00 ave        8410 max        8410 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:      976080.0 ave      976080 max      976080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976080
Ave neighs/atom = 244.02000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80814    257.80814    43921.746    43921.746   -1276.5115   -1276.5115 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07495    280.07495    43916.994    43916.994   -1099.0815   -1099.0815 
Loop time of 113.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.440 hours/ns, 8.835 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.19     | 112.19     | 112.19     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20161    | 0.20161    | 0.20161    |   0.0 |  0.18
Output  | 0.00025869 | 0.00025869 | 0.00025869 |   0.0 |  0.00
Modify  | 0.68672    | 0.68672    | 0.68672    |   0.0 |  0.61
Other   |            | 0.106      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8357.00 ave        8357 max        8357 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:      975686.0 ave      975686 max      975686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975686
Ave neighs/atom = 243.92150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07495    280.07495    43916.994    43916.994   -1099.0815   -1099.0815 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16884    276.16884    43877.865    43877.865     644.5678     644.5678 
Loop time of 128.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.660 hours/ns, 7.790 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.3      | 127.3      | 127.3      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21734    | 0.21734    | 0.21734    |   0.0 |  0.17
Output  | 0.00026737 | 0.00026737 | 0.00026737 |   0.0 |  0.00
Modify  | 0.7516     | 0.7516     | 0.7516     |   0.0 |  0.59
Other   |            | 0.1053     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8363.00 ave        8363 max        8363 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:      976604.0 ave      976604 max      976604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976604
Ave neighs/atom = 244.15100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16884    276.16884    43877.865    43877.865     644.5678     644.5678 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00742    272.00742    43886.088    43886.088   -41.246165   -41.246165 
Loop time of 112.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.276 hours/ns, 8.881 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.66     | 111.66     | 111.66     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19388    | 0.19388    | 0.19388    |   0.0 |  0.17
Output  | 0.00017603 | 0.00017603 | 0.00017603 |   0.0 |  0.00
Modify  | 0.64419    | 0.64419    | 0.64419    |   0.0 |  0.57
Other   |            | 0.1006     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8343.00 ave        8343 max        8343 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:      976340.0 ave      976340 max      976340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976340
Ave neighs/atom = 244.08500
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 = 271.580421646043, Press = 394.875682055469
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00742    272.00742    43886.088    43886.088   -41.246165   -41.246165 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61181    275.61181    43932.612    43932.612   -1568.9898   -1568.9898 
Loop time of 106.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.599 hours/ns, 9.385 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.6      | 105.6      | 105.6      |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1911     | 0.1911     | 0.1911     |   0.0 |  0.18
Output  | 0.00017682 | 0.00017682 | 0.00017682 |   0.0 |  0.00
Modify  | 0.66064    | 0.66064    | 0.66064    |   0.0 |  0.62
Other   |            | 0.1022     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8402.00 ave        8402 max        8402 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:      976716.0 ave      976716 max      976716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976716
Ave neighs/atom = 244.17900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.786675489587, Press = 31.9545394574051
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61181    275.61181    43932.612    43932.612   -1568.9898   -1568.9898 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06512    271.06512    43928.865    43928.865   -1756.5219   -1756.5219 
Loop time of 106.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.586 hours/ns, 9.389 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.56     | 105.56     | 105.56     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19048    | 0.19048    | 0.19048    |   0.0 |  0.18
Output  | 0.00017777 | 0.00017777 | 0.00017777 |   0.0 |  0.00
Modify  | 0.65958    | 0.65958    | 0.65958    |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8355.00 ave        8355 max        8355 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:      975312.0 ave      975312 max      975312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975312
Ave neighs/atom = 243.82800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.014963961815, Press = -13.1226778532394
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06512    271.06512    43928.865    43928.865   -1756.5219   -1756.5219 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88397    272.88397    43868.295    43868.295    949.82274    949.82274 
Loop time of 106.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.589 hours/ns, 9.388 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.57     | 105.57     | 105.57     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19135    | 0.19135    | 0.19135    |   0.0 |  0.18
Output  | 0.00017619 | 0.00017619 | 0.00017619 |   0.0 |  0.00
Modify  | 0.66       | 0.66       | 0.66       |   0.0 |  0.62
Other   |            | 0.1009     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8380.00 ave        8380 max        8380 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:      975478.0 ave      975478 max      975478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975478
Ave neighs/atom = 243.86950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.979831806118, Press = -4.94092219830518
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88397    272.88397    43868.295    43868.295    949.82274    949.82274 
    9000   -17519.153   -17519.153   -17659.419   -17659.419    271.35459    271.35459    43857.662    43857.662    1111.3177    1111.3177 
Loop time of 126.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.682 ns/day, 35.206 hours/ns, 7.890 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.78     | 125.78     | 125.78     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19948    | 0.19948    | 0.19948    |   0.0 |  0.16
Output  | 0.00018247 | 0.00018247 | 0.00018247 |   0.0 |  0.00
Modify  | 0.66997    | 0.66997    | 0.66997    |   0.0 |  0.53
Other   |            | 0.09642    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8355.00 ave        8355 max        8355 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:      976598.0 ave      976598 max      976598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976598
Ave neighs/atom = 244.14950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.704472328805, Press = 8.15047533988944
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17519.153   -17519.153   -17659.419   -17659.419    271.35459    271.35459    43857.662    43857.662    1111.3177    1111.3177 
   10000   -17513.506   -17513.506   -17655.601   -17655.601    274.89288    274.89288    43891.751    43891.751   -65.024561   -65.024561 
Loop time of 128.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.673 ns/day, 35.676 hours/ns, 7.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.47     | 127.47     | 127.47     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20272    | 0.20272    | 0.20272    |   0.0 |  0.16
Output  | 0.00018128 | 0.00018128 | 0.00018128 |   0.0 |  0.00
Modify  | 0.66863    | 0.66863    | 0.66863    |   0.0 |  0.52
Other   |            | 0.09604    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8381.00 ave        8381 max        8381 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:      977200.0 ave      977200 max      977200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977200
Ave neighs/atom = 244.30000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.509075131851, Press = 5.69542701150008
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17513.506   -17513.506   -17655.601   -17655.601    274.89288    274.89288    43891.751    43891.751   -65.024561   -65.024561 
   11000    -17517.31    -17517.31   -17656.648   -17656.648    269.55957    269.55957    43888.785    43888.785   -26.651074   -26.651074 
Loop time of 128.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.587 hours/ns, 7.806 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.14     | 127.14     | 127.14     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20291    | 0.20291    | 0.20291    |   0.0 |  0.16
Output  | 0.00018213 | 0.00018213 | 0.00018213 |   0.0 |  0.00
Modify  | 0.67177    | 0.67177    | 0.67177    |   0.0 |  0.52
Other   |            | 0.09514    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8389.00 ave        8389 max        8389 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:      976380.0 ave      976380 max      976380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976380
Ave neighs/atom = 244.09500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.470245209809, Press = 2.29814929858399
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17517.31    -17517.31   -17656.648   -17656.648    269.55957    269.55957    43888.785    43888.785   -26.651074   -26.651074 
   12000   -17513.322   -17513.322   -17658.353   -17658.353    280.57158    280.57158    43885.572    43885.572    125.12799    125.12799 
Loop time of 127.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.488 hours/ns, 7.827 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.79     | 126.79     | 126.79     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1998     | 0.1998     | 0.1998     |   0.0 |  0.16
Output  | 0.00018201 | 0.00018201 | 0.00018201 |   0.0 |  0.00
Modify  | 0.67167    | 0.67167    | 0.67167    |   0.0 |  0.53
Other   |            | 0.09532    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8352.00 ave        8352 max        8352 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:      976498.0 ave      976498 max      976498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976498
Ave neighs/atom = 244.12450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.297156757236, Press = 2.68692263722261
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17513.322   -17513.322   -17658.353   -17658.353    280.57158    280.57158    43885.572    43885.572    125.12799    125.12799 
   13000   -17513.905   -17513.905    -17657.15    -17657.15    277.11551    277.11551    43881.977    43881.977    486.98499    486.98499 
Loop time of 127.964 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.546 hours/ns, 7.815 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.99     | 126.99     | 126.99     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20332    | 0.20332    | 0.20332    |   0.0 |  0.16
Output  | 0.00018582 | 0.00018582 | 0.00018582 |   0.0 |  0.00
Modify  | 0.67369    | 0.67369    | 0.67369    |   0.0 |  0.53
Other   |            | 0.0954     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8433.00 ave        8433 max        8433 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:      976874.0 ave      976874 max      976874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976874
Ave neighs/atom = 244.21850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.363426717181, Press = 4.25894648707399
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17513.905   -17513.905    -17657.15    -17657.15    277.11551    277.11551    43881.977    43881.977    486.98499    486.98499 
   14000   -17513.483   -17513.483   -17658.328   -17658.328    280.21179    280.21179    43912.373    43912.373   -808.16547   -808.16547 
Loop time of 142.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.696 hours/ns, 6.998 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.69     | 141.69     | 141.69     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23081    | 0.23081    | 0.23081    |   0.0 |  0.16
Output  | 0.00018159 | 0.00018159 | 0.00018159 |   0.0 |  0.00
Modify  | 0.87174    | 0.87174    | 0.87174    |   0.0 |  0.61
Other   |            | 0.1082     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8297.00 ave        8297 max        8297 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:      976990.0 ave      976990 max      976990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976990
Ave neighs/atom = 244.24750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.491870883379, Press = 3.15978211521077
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17513.483   -17513.483   -17658.328   -17658.328    280.21179    280.21179    43912.373    43912.373   -808.16547   -808.16547 
   15000    -17512.68    -17512.68   -17656.535   -17656.535    278.29688    278.29688    43927.665    43927.665   -1375.7188   -1375.7188 
Loop time of 130.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.244 hours/ns, 7.664 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.48     | 129.48     | 129.48     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20476    | 0.20476    | 0.20476    |   0.0 |  0.16
Output  | 0.00018306 | 0.00018306 | 0.00018306 |   0.0 |  0.00
Modify  | 0.69121    | 0.69121    | 0.69121    |   0.0 |  0.53
Other   |            | 0.09884    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8381.00 ave        8381 max        8381 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:      976742.0 ave      976742 max      976742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976742
Ave neighs/atom = 244.18550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.73300688413, Press = -1.04158905285913
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17512.68    -17512.68   -17656.535   -17656.535    278.29688    278.29688    43927.665    43927.665   -1375.7188   -1375.7188 
   16000   -17513.532   -17513.532   -17654.322   -17654.322    272.36839    272.36839     43870.55     43870.55    930.28916    930.28916 
Loop time of 138.486 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.468 hours/ns, 7.221 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    | 137.39     | 137.39     | 137.39     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21677    | 0.21677    | 0.21677    |   0.0 |  0.16
Output  | 0.00022134 | 0.00022134 | 0.00022134 |   0.0 |  0.00
Modify  | 0.77302    | 0.77302    | 0.77302    |   0.0 |  0.56
Other   |            | 0.102      |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8333.00 ave        8333 max        8333 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:      976224.0 ave      976224 max      976224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976224
Ave neighs/atom = 244.05600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.857078689625, Press = -3.88267382971636
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17513.532   -17513.532   -17654.322   -17654.322    272.36839    272.36839     43870.55     43870.55    930.28916    930.28916 
   17000    -17514.47    -17514.47    -17658.76    -17658.76     279.1388     279.1388     43831.87     43831.87    2293.9404    2293.9404 
Loop time of 114.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.759 hours/ns, 8.746 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    | 113.35     | 113.35     | 113.35     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19716    | 0.19716    | 0.19716    |   0.0 |  0.17
Output  | 0.00017784 | 0.00017784 | 0.00017784 |   0.0 |  0.00
Modify  | 0.68475    | 0.68475    | 0.68475    |   0.0 |  0.60
Other   |            | 0.1005     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8356.00 ave        8356 max        8356 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:      977230.0 ave      977230 max      977230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977230
Ave neighs/atom = 244.30750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.91894631368, Press = 2.26565373416825
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17514.47    -17514.47    -17658.76    -17658.76     279.1388     279.1388     43831.87     43831.87    2293.9404    2293.9404 
   18000   -17509.675   -17509.675   -17651.362   -17651.362    274.10187    274.10187    43887.235    43887.235    442.80809    442.80809 
Loop time of 129.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.063 hours/ns, 7.703 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.81     | 128.81     | 128.81     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20853    | 0.20853    | 0.20853    |   0.0 |  0.16
Output  | 0.00018374 | 0.00018374 | 0.00018374 |   0.0 |  0.00
Modify  | 0.70849    | 0.70849    | 0.70849    |   0.0 |  0.55
Other   |            | 0.09916    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8382.00 ave        8382 max        8382 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:      978276.0 ave      978276 max      978276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 978276
Ave neighs/atom = 244.56900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.037784823857, Press = 2.7688855960503
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17509.675   -17509.675   -17651.362   -17651.362    274.10187    274.10187    43887.235    43887.235    442.80809    442.80809 
   19000   -17517.129   -17517.129   -17656.469   -17656.469    269.56112    269.56112    43896.953    43896.953   -269.64155   -269.64155 
Loop time of 126.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.218 hours/ns, 7.887 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.81     | 125.81     | 125.81     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2021     | 0.2021     | 0.2021     |   0.0 |  0.16
Output  | 0.00018011 | 0.00018011 | 0.00018011 |   0.0 |  0.00
Modify  | 0.6747     | 0.6747     | 0.6747     |   0.0 |  0.53
Other   |            | 0.09642    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8365.00 ave        8365 max        8365 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:      976550.0 ave      976550 max      976550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976550
Ave neighs/atom = 244.13750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.014344675422, Press = 1.98344587248163
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17517.129   -17517.129   -17656.469   -17656.469    269.56112    269.56112    43896.953    43896.953   -269.64155   -269.64155 
   20000   -17513.895   -17513.895   -17654.967   -17654.967    272.91223    272.91223    43911.205    43911.205   -706.46698   -706.46698 
Loop time of 135.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.620 hours/ns, 7.384 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.3      | 134.3      | 134.3      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22309    | 0.22309    | 0.22309    |   0.0 |  0.16
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.80242    | 0.80242    | 0.80242    |   0.0 |  0.59
Other   |            | 0.1041     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8365.00 ave        8365 max        8365 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:      976554.0 ave      976554 max      976554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976554
Ave neighs/atom = 244.13850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.890663364285, Press = 1.27169325220286
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17513.895   -17513.895   -17654.967   -17654.967    272.91223    272.91223    43911.205    43911.205   -706.46698   -706.46698 
   21000   -17517.643   -17517.643    -17656.51    -17656.51    268.64785    268.64785    43905.634    43905.634   -583.84667   -583.84667 
Loop time of 109.694 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.471 hours/ns, 9.116 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    | 108.73     | 108.73     | 108.73     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19489    | 0.19489    | 0.19489    |   0.0 |  0.18
Output  | 0.00030177 | 0.00030177 | 0.00030177 |   0.0 |  0.00
Modify  | 0.67057    | 0.67057    | 0.67057    |   0.0 |  0.61
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8351.00 ave        8351 max        8351 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:      976270.0 ave      976270 max      976270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976270
Ave neighs/atom = 244.06750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.865594541915, Press = 0.0136377872159298
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17517.643   -17517.643    -17656.51    -17656.51    268.64785    268.64785    43905.634    43905.634   -583.84667   -583.84667 
   22000   -17511.054   -17511.054   -17652.824   -17652.824    274.26312    274.26312    43897.512    43897.512     22.47616     22.47616 
Loop time of 109.691 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.470 hours/ns, 9.117 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    | 108.72     | 108.72     | 108.72     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19588    | 0.19588    | 0.19588    |   0.0 |  0.18
Output  | 0.00017977 | 0.00017977 | 0.00017977 |   0.0 |  0.00
Modify  | 0.6696     | 0.6696     | 0.6696     |   0.0 |  0.61
Other   |            | 0.1035     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8368.00 ave        8368 max        8368 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:      976256.0 ave      976256 max      976256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976256
Ave neighs/atom = 244.06400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.85115993961, Press = -1.23780392625292
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17511.054   -17511.054   -17652.824   -17652.824    274.26312    274.26312    43897.512    43897.512     22.47616     22.47616 
   23000   -17516.739   -17516.739   -17657.649   -17657.649    272.59968    272.59968    43841.417    43841.417    1919.1809    1919.1809 
Loop time of 109.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.447 hours/ns, 9.123 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    | 108.64     | 108.64     | 108.64     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19461    | 0.19461    | 0.19461    |   0.0 |  0.18
Output  | 0.00018275 | 0.00018275 | 0.00018275 |   0.0 |  0.00
Modify  | 0.67083    | 0.67083    | 0.67083    |   0.0 |  0.61
Other   |            | 0.102      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8341.00 ave        8341 max        8341 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:      976262.0 ave      976262 max      976262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976262
Ave neighs/atom = 244.06550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.904259928814, Press = -0.310958700749105
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17516.739   -17516.739   -17657.649   -17657.649    272.59968    272.59968    43841.417    43841.417    1919.1809    1919.1809 
   24000    -17512.21    -17512.21    -17654.83    -17654.83    275.90749    275.90749    43854.574    43854.574    1546.8819    1546.8819 
Loop time of 109.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.479 hours/ns, 9.114 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    | 108.76     | 108.76     | 108.76     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19619    | 0.19619    | 0.19619    |   0.0 |  0.18
Output  | 0.00017818 | 0.00017818 | 0.00017818 |   0.0 |  0.00
Modify  | 0.67025    | 0.67025    | 0.67025    |   0.0 |  0.61
Other   |            | 0.103      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8376.00 ave        8376 max        8376 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:      977572.0 ave      977572 max      977572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977572
Ave neighs/atom = 244.39300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.96822537291, Press = 3.28048689603731
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17512.21    -17512.21    -17654.83    -17654.83    275.90749    275.90749    43854.574    43854.574    1546.8819    1546.8819 
   25000   -17511.937   -17511.937   -17652.433   -17652.433    271.79956    271.79956    43906.626    43906.626    -432.5974    -432.5974 
Loop time of 109.636 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.454 hours/ns, 9.121 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    | 108.67     | 108.67     | 108.67     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19645    | 0.19645    | 0.19645    |   0.0 |  0.18
Output  | 0.00017789 | 0.00017789 | 0.00017789 |   0.0 |  0.00
Modify  | 0.67029    | 0.67029    | 0.67029    |   0.0 |  0.61
Other   |            | 0.1021     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8363.00 ave        8363 max        8363 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:      977046.0 ave      977046 max      977046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977046
Ave neighs/atom = 244.26150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.959901478623, Press = 1.73395763452622
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17511.937   -17511.937   -17652.433   -17652.433    271.79956    271.79956    43906.626    43906.626    -432.5974    -432.5974 
   26000    -17515.91    -17515.91   -17654.892   -17654.892    268.87068    268.87068     43900.45     43900.45   -385.21675   -385.21675 
Loop time of 109.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.503 hours/ns, 9.107 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    | 108.84     | 108.84     | 108.84     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19606    | 0.19606    | 0.19606    |   0.0 |  0.18
Output  | 0.00017622 | 0.00017622 | 0.00017622 |   0.0 |  0.00
Modify  | 0.67079    | 0.67079    | 0.67079    |   0.0 |  0.61
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8411.00 ave        8411 max        8411 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:      975810.0 ave      975810 max      975810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975810
Ave neighs/atom = 243.95250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.042650823859, Press = 0.289128987331856
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17515.91    -17515.91   -17654.892   -17654.892    268.87068    268.87068     43900.45     43900.45   -385.21675   -385.21675 
   27000   -17511.255   -17511.255   -17652.276   -17652.276      272.815      272.815     43897.37     43897.37   -71.424483   -71.424483 
Loop time of 107.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.973 hours/ns, 9.267 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.94     | 106.94     | 106.94     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19344    | 0.19344    | 0.19344    |   0.0 |  0.18
Output  | 0.00017721 | 0.00017721 | 0.00017721 |   0.0 |  0.00
Modify  | 0.666      | 0.666      | 0.666      |   0.0 |  0.62
Other   |            | 0.101      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8361.00 ave        8361 max        8361 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:      975962.0 ave      975962 max      975962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975962
Ave neighs/atom = 243.99050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.088283192712, Press = -0.398262795497132
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17511.255   -17511.255   -17652.276   -17652.276      272.815      272.815     43897.37     43897.37   -71.424483   -71.424483 
   28000   -17518.452   -17518.452   -17659.438   -17659.438    272.74628    272.74628    43851.614    43851.614    1369.1888    1369.1888 
Loop time of 107.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.978 hours/ns, 9.266 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.96     | 106.96     | 106.96     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19159    | 0.19159    | 0.19159    |   0.0 |  0.18
Output  | 0.0001755  | 0.0001755  | 0.0001755  |   0.0 |  0.00
Modify  | 0.66664    | 0.66664    | 0.66664    |   0.0 |  0.62
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8337.00 ave        8337 max        8337 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:      976242.0 ave      976242 max      976242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976242
Ave neighs/atom = 244.06050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43891.7840813852

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0