# 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 3.520013511180878*${_u_distance}
variable latticeconst_converted equal 3.520013511180878*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52001351118088
Lattice spacing in x,y,z = 3.5200135 3.5200135 3.5200135
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 (35.200135 35.200135 35.200135)
  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 (35.200135 35.200135 35.200135)
  create_atoms CPU = 0.001 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_BelandLuOsetskiy_2016_CoNi__MO_871937946490_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 43614.7102287345    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*${_u_distance})
variable      V0_metal equal 43614.7102287345/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.7102287345*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.7102287345 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_871937946490_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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17655.296   -17655.296    -17796.49    -17796.49       273.15       273.15     43614.71     43614.71     3457.942     3457.942 
    1000   -17503.397   -17503.397   -17645.489   -17645.489    274.88789    274.88789    43886.909    43886.909    637.01742    637.01742 
Loop time of 35.7957 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.414 ns/day, 9.943 hours/ns, 27.936 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    | 35.401     | 35.401     | 35.401     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064301   | 0.064301   | 0.064301   |   0.0 |  0.18
Output  | 0.00014464 | 0.00014464 | 0.00014464 |   0.0 |  0.00
Modify  | 0.28661    | 0.28661    | 0.28661    |   0.0 |  0.80
Other   |            | 0.04355    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17503.397   -17503.397   -17645.489   -17645.489    274.88789    274.88789    43886.909    43886.909    637.01742    637.01742 
    2000   -17513.961   -17513.961   -17647.069   -17647.069     257.5056     257.5056    43921.756    43921.756   -1248.9678   -1248.9678 
Loop time of 37.5721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.300 ns/day, 10.437 hours/ns, 26.616 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    | 37.143     | 37.143     | 37.143     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068806   | 0.068806   | 0.068806   |   0.0 |  0.18
Output  | 0.00014578 | 0.00014578 | 0.00014578 |   0.0 |  0.00
Modify  | 0.30543    | 0.30543    | 0.30543    |   0.0 |  0.81
Other   |            | 0.0548     |            |       |  0.15

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:      900618.0 ave      900618 max      900618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900618
Ave neighs/atom = 225.15450
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17513.961   -17513.961   -17647.069   -17647.069     257.5056     257.5056    43921.756    43921.756   -1248.9678   -1248.9678 
    3000   -17510.484   -17510.484   -17655.046   -17655.046    279.66509    279.66509    43918.202    43918.202    -1108.495    -1108.495 
Loop time of 37.3454 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.314 ns/day, 10.374 hours/ns, 26.777 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    | 36.93      | 36.93      | 36.93      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067387   | 0.067387   | 0.067387   |   0.0 |  0.18
Output  | 0.00013933 | 0.00013933 | 0.00013933 |   0.0 |  0.00
Modify  | 0.29807    | 0.29807    | 0.29807    |   0.0 |  0.80
Other   |            | 0.05021    |            |       |  0.13

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:      900300.0 ave      900300 max      900300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900300
Ave neighs/atom = 225.07500
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17510.484   -17510.484   -17655.046   -17655.046    279.66509    279.66509    43918.202    43918.202    -1108.495    -1108.495 
    4000   -17509.857   -17509.857     -17653.2     -17653.2    277.30685    277.30685    43878.974    43878.974    600.54209    600.54209 
Loop time of 36.8879 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.247 hours/ns, 27.109 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    | 36.49      | 36.49      | 36.49      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065539   | 0.065539   | 0.065539   |   0.0 |  0.18
Output  | 0.00013327 | 0.00013327 | 0.00013327 |   0.0 |  0.00
Modify  | 0.28843    | 0.28843    | 0.28843    |   0.0 |  0.78
Other   |            | 0.04395    |            |       |  0.12

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:      899728.0 ave      899728 max      899728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899728
Ave neighs/atom = 224.93200
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17509.857   -17509.857     -17653.2     -17653.2    277.30685    277.30685    43878.974    43878.974    600.54209    600.54209 
    5000   -17513.449   -17513.449   -17653.981   -17653.981    271.86898    271.86898    43885.588    43885.588    6.1552676    6.1552676 
Loop time of 36.7738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.215 hours/ns, 27.193 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    | 36.378     | 36.378     | 36.378     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065007   | 0.065007   | 0.065007   |   0.0 |  0.18
Output  | 0.00010153 | 0.00010153 | 0.00010153 |   0.0 |  0.00
Modify  | 0.2874     | 0.2874     | 0.2874     |   0.0 |  0.78
Other   |            | 0.04363    |            |       |  0.12

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:      900762.0 ave      900762 max      900762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900762
Ave neighs/atom = 225.19050
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 = 271.617800363183, Press = 390.188701842488
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17513.449   -17513.449   -17653.981   -17653.981    271.86898    271.86898    43885.588    43885.588    6.1552676    6.1552676 
    6000   -17508.747   -17508.747   -17651.652   -17651.652    276.45907    276.45907    43932.271    43932.271   -1526.6754   -1526.6754 
Loop time of 36.5114 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.366 ns/day, 10.142 hours/ns, 27.389 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    | 36.11      | 36.11      | 36.11      |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064272   | 0.064272   | 0.064272   |   0.0 |  0.18
Output  | 0.0001024  | 0.0001024  | 0.0001024  |   0.0 |  0.00
Modify  | 0.29331    | 0.29331    | 0.29331    |   0.0 |  0.80
Other   |            | 0.04406    |            |       |  0.12

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:      900294.0 ave      900294 max      900294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900294
Ave neighs/atom = 225.07350
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 = 272.792148530293, Press = 33.8185674109964
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17508.747   -17508.747   -17651.652   -17651.652    276.45907    276.45907    43932.271    43932.271   -1526.6754   -1526.6754 
    7000   -17514.438   -17514.438   -17654.856   -17654.856      271.649      271.649     43932.81     43932.81   -1898.0152   -1898.0152 
Loop time of 36.6804 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.355 ns/day, 10.189 hours/ns, 27.262 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    | 36.278     | 36.278     | 36.278     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064422   | 0.064422   | 0.064422   |   0.0 |  0.18
Output  | 0.00010315 | 0.00010315 | 0.00010315 |   0.0 |  0.00
Modify  | 0.29444    | 0.29444    | 0.29444    |   0.0 |  0.80
Other   |            | 0.04389    |            |       |  0.12

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:      900210.0 ave      900210 max      900210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900210
Ave neighs/atom = 225.05250
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 = 273.019099292656, Press = -12.1202975298996
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17514.438   -17514.438   -17654.856   -17654.856      271.649      271.649     43932.81     43932.81   -1898.0152   -1898.0152 
    8000   -17510.794   -17510.794   -17651.488   -17651.488    272.18256    272.18256    43872.117    43872.117    833.60079    833.60079 
Loop time of 36.7139 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.353 ns/day, 10.198 hours/ns, 27.238 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    | 36.311     | 36.311     | 36.311     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064525   | 0.064525   | 0.064525   |   0.0 |  0.18
Output  | 7.2922e-05 | 7.2922e-05 | 7.2922e-05 |   0.0 |  0.00
Modify  | 0.29437    | 0.29437    | 0.29437    |   0.0 |  0.80
Other   |            | 0.04431    |            |       |  0.12

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:      900222.0 ave      900222 max      900222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900222
Ave neighs/atom = 225.05550
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 = 272.979468040125, Press = -5.86893829641949
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17510.794   -17510.794   -17651.488   -17651.488    272.18256    272.18256    43872.117    43872.117    833.60079    833.60079 
    9000   -17515.934   -17515.934   -17656.272   -17656.272    271.49294    271.49294    43857.291    43857.291     1133.005     1133.005 
Loop time of 36.8966 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.249 hours/ns, 27.103 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    | 36.484     | 36.484     | 36.484     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065323   | 0.065323   | 0.065323   |   0.0 |  0.18
Output  | 0.00010536 | 0.00010536 | 0.00010536 |   0.0 |  0.00
Modify  | 0.30067    | 0.30067    | 0.30067    |   0.0 |  0.81
Other   |            | 0.04649    |            |       |  0.13

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:      900728.0 ave      900728 max      900728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900728
Ave neighs/atom = 225.18200
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 = 272.702074971908, Press = 7.57567066941869
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17515.934   -17515.934   -17656.272   -17656.272    271.49294    271.49294    43857.291    43857.291     1133.005     1133.005 
   10000   -17508.967   -17508.967   -17651.812   -17651.812    276.34284    276.34284    43893.114    43893.114   -52.901482   -52.901482 
Loop time of 36.6387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.177 hours/ns, 27.294 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    | 36.232     | 36.232     | 36.232     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064935   | 0.064935   | 0.064935   |   0.0 |  0.18
Output  | 7.472e-05  | 7.472e-05  | 7.472e-05  |   0.0 |  0.00
Modify  | 0.29533    | 0.29533    | 0.29533    |   0.0 |  0.81
Other   |            | 0.04592    |            |       |  0.13

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:      900514.0 ave      900514 max      900514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900514
Ave neighs/atom = 225.12850
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 = 272.581993799231, Press = 5.38886781747241
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17508.967   -17508.967   -17651.812   -17651.812    276.34284    276.34284    43893.114    43893.114   -52.901482   -52.901482 
   11000   -17513.922   -17513.922   -17653.228   -17653.228    269.49684    269.49684      43888.6      43888.6   -10.492331   -10.492331 
Loop time of 36.5459 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.152 hours/ns, 27.363 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    | 36.14      | 36.14      | 36.14      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064436   | 0.064436   | 0.064436   |   0.0 |  0.18
Output  | 0.00010807 | 0.00010807 | 0.00010807 |   0.0 |  0.00
Modify  | 0.29516    | 0.29516    | 0.29516    |   0.0 |  0.81
Other   |            | 0.04646    |            |       |  0.13

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:      900544.0 ave      900544 max      900544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900544
Ave neighs/atom = 225.13600
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 = 272.612128828302, Press = 1.7520827059848
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17513.922   -17513.922   -17653.228   -17653.228    269.49684    269.49684      43888.6      43888.6   -10.492331   -10.492331 
   12000   -17510.056   -17510.056   -17655.259   -17655.259    280.90467    280.90467    43883.442    43883.442    214.94208    214.94208 
Loop time of 36.8497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.236 hours/ns, 27.137 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    | 36.438     | 36.438     | 36.438     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065255   | 0.065255   | 0.065255   |   0.0 |  0.18
Output  | 0.00010602 | 0.00010602 | 0.00010602 |   0.0 |  0.00
Modify  | 0.29949    | 0.29949    | 0.29949    |   0.0 |  0.81
Other   |            | 0.04681    |            |       |  0.13

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:      900144.0 ave      900144 max      900144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900144
Ave neighs/atom = 225.03600
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 = 272.666588203313, Press = 2.68555222147826
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17510.056   -17510.056   -17655.259   -17655.259    280.90467    280.90467    43883.442    43883.442    214.94208    214.94208 
   13000   -17511.883   -17511.883   -17653.916   -17653.916    274.77422    274.77422    43883.077    43883.077    409.08065    409.08065 
Loop time of 36.7216 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.353 ns/day, 10.200 hours/ns, 27.232 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    | 36.313     | 36.313     | 36.313     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065283   | 0.065283   | 0.065283   |   0.0 |  0.18
Output  | 7.8928e-05 | 7.8928e-05 | 7.8928e-05 |   0.0 |  0.00
Modify  | 0.29743    | 0.29743    | 0.29743    |   0.0 |  0.81
Other   |            | 0.04582    |            |       |  0.12

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:      900256.0 ave      900256 max      900256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900256
Ave neighs/atom = 225.06400
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 = 272.646953261315, Press = 4.50041915912785
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17511.883   -17511.883   -17653.916   -17653.916    274.77422    274.77422    43883.077    43883.077    409.08065    409.08065 
   14000   -17508.151   -17508.151   -17654.815   -17654.815    283.73056    283.73056    43921.808    43921.808   -1126.6749   -1126.6749 
Loop time of 36.8437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.345 ns/day, 10.234 hours/ns, 27.142 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    | 36.436     | 36.436     | 36.436     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064858   | 0.064858   | 0.064858   |   0.0 |  0.18
Output  | 0.00010605 | 0.00010605 | 0.00010605 |   0.0 |  0.00
Modify  | 0.29663    | 0.29663    | 0.29663    |   0.0 |  0.81
Other   |            | 0.0461     |            |       |  0.13

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:      900102.0 ave      900102 max      900102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900102
Ave neighs/atom = 225.02550
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 = 272.851020930885, Press = 2.80825153092046
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17508.151   -17508.151   -17654.815   -17654.815    283.73056    283.73056    43921.808    43921.808   -1126.6749   -1126.6749 
   15000   -17514.372   -17514.372   -17656.126   -17656.126    274.23368    274.23368    43920.887    43920.887    -1313.341    -1313.341 
Loop time of 36.9706 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.337 ns/day, 10.270 hours/ns, 27.049 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    | 36.556     | 36.556     | 36.556     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066024   | 0.066024   | 0.066024   |   0.0 |  0.18
Output  | 8.6946e-05 | 8.6946e-05 | 8.6946e-05 |   0.0 |  0.00
Modify  | 0.30136    | 0.30136    | 0.30136    |   0.0 |  0.82
Other   |            | 0.04677    |            |       |  0.13

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:      899812.0 ave      899812 max      899812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899812
Ave neighs/atom = 224.95300
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 = 272.823928583118, Press = -1.61340993208471
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17514.372   -17514.372   -17656.126   -17656.126    274.23368    274.23368    43920.887    43920.887    -1313.341    -1313.341 
   16000   -17510.346   -17510.346   -17651.396   -17651.396    272.87143    272.87143    43867.455    43867.455     1043.568     1043.568 
Loop time of 36.1192 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.392 ns/day, 10.033 hours/ns, 27.686 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    | 35.721     | 35.721     | 35.721     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063422   | 0.063422   | 0.063422   |   0.0 |  0.18
Output  | 9.4867e-05 | 9.4867e-05 | 9.4867e-05 |   0.0 |  0.00
Modify  | 0.29095    | 0.29095    | 0.29095    |   0.0 |  0.81
Other   |            | 0.04337    |            |       |  0.12

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:      899740.0 ave      899740 max      899740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899740
Ave neighs/atom = 224.93500
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 = 272.852605759018, Press = -3.57560224588911
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17510.346   -17510.346   -17651.396   -17651.396    272.87143    272.87143    43867.455    43867.455     1043.568     1043.568 
   17000    -17513.16    -17513.16   -17656.108   -17656.108    276.54107    276.54107    43833.918    43833.918    2151.8694    2151.8694 
Loop time of 35.7821 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.939 hours/ns, 27.947 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    | 35.393     | 35.393     | 35.393     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062362   | 0.062362   | 0.062362   |   0.0 |  0.17
Output  | 9.8936e-05 | 9.8936e-05 | 9.8936e-05 |   0.0 |  0.00
Modify  | 0.28502    | 0.28502    | 0.28502    |   0.0 |  0.80
Other   |            | 0.04149    |            |       |  0.12

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:      900476.0 ave      900476 max      900476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900476
Ave neighs/atom = 225.11900
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 = 272.842007469165, Press = 2.46536640348798
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17513.16    -17513.16   -17656.108   -17656.108    276.54107    276.54107    43833.918    43833.918    2151.8694    2151.8694 
   18000   -17509.456   -17509.456    -17650.67    -17650.67    273.18743    273.18743    43887.485    43887.485    293.51547    293.51547 
Loop time of 35.7819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.939 hours/ns, 27.947 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    | 35.392     | 35.392     | 35.392     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062518   | 0.062518   | 0.062518   |   0.0 |  0.17
Output  | 0.00010262 | 0.00010262 | 0.00010262 |   0.0 |  0.00
Modify  | 0.28479    | 0.28479    | 0.28479    |   0.0 |  0.80
Other   |            | 0.0424     |            |       |  0.12

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:      900454.0 ave      900454 max      900454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900454
Ave neighs/atom = 225.11350
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 = 272.850924528138, Press = 2.84366428518328
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17509.456   -17509.456    -17650.67    -17650.67    273.18743    273.18743    43887.485    43887.485    293.51547    293.51547 
   19000   -17513.842   -17513.842   -17653.104   -17653.104    269.41206    269.41206    43896.119    43896.119   -231.41461   -231.41461 
Loop time of 35.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 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    | 35.545     | 35.545     | 35.545     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062743   | 0.062743   | 0.062743   |   0.0 |  0.17
Output  | 9.9527e-05 | 9.9527e-05 | 9.9527e-05 |   0.0 |  0.00
Modify  | 0.28601    | 0.28601    | 0.28601    |   0.0 |  0.80
Other   |            | 0.04225    |            |       |  0.12

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:      900190.0 ave      900190 max      900190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900190
Ave neighs/atom = 225.04750
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 = 272.861065846907, Press = 1.5889821011544
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17513.842   -17513.842   -17653.104   -17653.104    269.41206    269.41206    43896.119    43896.119   -231.41461   -231.41461 
   20000    -17512.49    -17512.49   -17653.952   -17653.952    273.66799    273.66799    43899.451    43899.451   -330.24303   -330.24303 
Loop time of 36.0088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.399 ns/day, 10.002 hours/ns, 27.771 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    | 35.614     | 35.614     | 35.614     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063163   | 0.063163   | 0.063163   |   0.0 |  0.18
Output  | 0.00010249 | 0.00010249 | 0.00010249 |   0.0 |  0.00
Modify  | 0.28903    | 0.28903    | 0.28903    |   0.0 |  0.80
Other   |            | 0.04256    |            |       |  0.12

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:      900264.0 ave      900264 max      900264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900264
Ave neighs/atom = 225.06600
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 = 272.923216955288, Press = 0.912975308390526
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17512.49    -17512.49   -17653.952   -17653.952    273.66799    273.66799    43899.451    43899.451   -330.24303   -330.24303 
   21000   -17509.204   -17509.204   -17650.591   -17650.591    273.52379    273.52379     43904.15     43904.15   -286.43899   -286.43899 
Loop time of 35.8601 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.409 ns/day, 9.961 hours/ns, 27.886 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    | 35.467     | 35.467     | 35.467     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06259    | 0.06259    | 0.06259    |   0.0 |  0.17
Output  | 7.4853e-05 | 7.4853e-05 | 7.4853e-05 |   0.0 |  0.00
Modify  | 0.28764    | 0.28764    | 0.28764    |   0.0 |  0.80
Other   |            | 0.0424     |            |       |  0.12

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:      900106.0 ave      900106 max      900106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900106
Ave neighs/atom = 225.02650
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 = 272.931894024892, Press = 0.253453705117809
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17509.204   -17509.204   -17650.591   -17650.591    273.52379    273.52379     43904.15     43904.15   -286.43899   -286.43899 
   22000   -17512.315   -17512.315   -17653.157   -17653.157    272.46849    272.46849     43895.67     43895.67   -108.40546   -108.40546 
Loop time of 35.8819 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.408 ns/day, 9.967 hours/ns, 27.869 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    | 35.492     | 35.492     | 35.492     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062556   | 0.062556   | 0.062556   |   0.0 |  0.17
Output  | 0.00010157 | 0.00010157 | 0.00010157 |   0.0 |  0.00
Modify  | 0.28587    | 0.28587    | 0.28587    |   0.0 |  0.80
Other   |            | 0.04146    |            |       |  0.12

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:      900182.0 ave      900182 max      900182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900182
Ave neighs/atom = 225.04550
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 = 273.060068141825, Press = -0.622965775472059
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17512.315   -17512.315   -17653.157   -17653.157    272.46849    272.46849     43895.67     43895.67   -108.40546   -108.40546 
   23000    -17506.41    -17506.41    -17650.94    -17650.94    279.60217    279.60217    43861.436    43861.436    1405.4162    1405.4162 
Loop time of 35.6277 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.425 ns/day, 9.897 hours/ns, 28.068 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    | 35.239     | 35.239     | 35.239     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062399   | 0.062399   | 0.062399   |   0.0 |  0.18
Output  | 7.2648e-05 | 7.2648e-05 | 7.2648e-05 |   0.0 |  0.00
Modify  | 0.28396    | 0.28396    | 0.28396    |   0.0 |  0.80
Other   |            | 0.04221    |            |       |  0.12

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:      900216.0 ave      900216 max      900216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900216
Ave neighs/atom = 225.05400
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 = 273.112281942141, Press = -0.720014092829019
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17506.41    -17506.41    -17650.94    -17650.94    279.60217    279.60217    43861.436    43861.436    1405.4162    1405.4162 
   24000   -17511.413   -17511.413   -17653.458   -17653.458    274.79628    274.79628    43832.621    43832.621    2323.3531    2323.3531 
Loop time of 35.6708 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.422 ns/day, 9.909 hours/ns, 28.034 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    | 35.281     | 35.281     | 35.281     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062432   | 0.062432   | 0.062432   |   0.0 |  0.18
Output  | 9.8531e-05 | 9.8531e-05 | 9.8531e-05 |   0.0 |  0.00
Modify  | 0.2853     | 0.2853     | 0.2853     |   0.0 |  0.80
Other   |            | 0.04223    |            |       |  0.12

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:      900756.0 ave      900756 max      900756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900756
Ave neighs/atom = 225.18900
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 = 273.136960724282, Press = 3.1346111189319
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17511.413   -17511.413   -17653.458   -17653.458    274.79628    274.79628    43832.621    43832.621    2323.3531    2323.3531 
   25000   -17510.511   -17510.511   -17650.682   -17650.682    271.17039    271.17039    43906.008    43906.008   -490.57501   -490.57501 
Loop time of 35.5922 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.427 ns/day, 9.887 hours/ns, 28.096 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    | 35.202     | 35.202     | 35.202     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062172   | 0.062172   | 0.062172   |   0.0 |  0.17
Output  | 0.00010156 | 0.00010156 | 0.00010156 |   0.0 |  0.00
Modify  | 0.28558    | 0.28558    | 0.28558    |   0.0 |  0.80
Other   |            | 0.04262    |            |       |  0.12

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:      900786.0 ave      900786 max      900786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900786
Ave neighs/atom = 225.19650
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 = 273.171064567511, Press = 2.77728921119644
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17510.511   -17510.511   -17650.682   -17650.682    271.17039    271.17039    43906.008    43906.008   -490.57501   -490.57501 
   26000    -17510.96    -17510.96   -17651.248   -17651.248    271.39632    271.39632    43915.343    43915.343   -902.82359   -902.82359 
Loop time of 35.8635 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.409 ns/day, 9.962 hours/ns, 27.884 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    | 35.473     | 35.473     | 35.473     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062805   | 0.062805   | 0.062805   |   0.0 |  0.18
Output  | 7.2788e-05 | 7.2788e-05 | 7.2788e-05 |   0.0 |  0.00
Modify  | 0.28503    | 0.28503    | 0.28503    |   0.0 |  0.79
Other   |            | 0.0423     |            |       |  0.12

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:      900428.0 ave      900428 max      900428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900428
Ave neighs/atom = 225.10700
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 = 273.168580622337, Press = 0.548985131422806
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17510.96    -17510.96   -17651.248   -17651.248    271.39632    271.39632    43915.343    43915.343   -902.82359   -902.82359 
   27000   -17514.861   -17514.861   -17652.881   -17652.881    267.00803    267.00803    43901.282    43901.282    -501.8817    -501.8817 
Loop time of 35.6302 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.425 ns/day, 9.897 hours/ns, 28.066 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    | 35.241     | 35.241     | 35.241     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062124   | 0.062124   | 0.062124   |   0.0 |  0.17
Output  | 0.00019561 | 0.00019561 | 0.00019561 |   0.0 |  0.00
Modify  | 0.28478    | 0.28478    | 0.28478    |   0.0 |  0.80
Other   |            | 0.04213    |            |       |  0.12

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:      900346.0 ave      900346 max      900346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900346
Ave neighs/atom = 225.08650
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 = 273.163743007191, Press = -0.637293494916044
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17514.861   -17514.861   -17652.881   -17652.881    267.00803    267.00803    43901.282    43901.282    -501.8817    -501.8817 
   28000   -17511.397   -17511.397    -17655.36    -17655.36    278.50689    278.50689    43870.165    43870.165     740.5664     740.5664 
Loop time of 35.6165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.426 ns/day, 9.893 hours/ns, 28.077 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    | 35.226     | 35.226     | 35.226     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062306   | 0.062306   | 0.062306   |   0.0 |  0.17
Output  | 7.3463e-05 | 7.3463e-05 | 7.3463e-05 |   0.0 |  0.00
Modify  | 0.28666    | 0.28666    | 0.28666    |   0.0 |  0.80
Other   |            | 0.04165    |            |       |  0.12

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:      900226.0 ave      900226 max      900226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900226
Ave neighs/atom = 225.05650
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 = 273.170661658001, Press = -0.53428274906126
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17511.397   -17511.397    -17655.36    -17655.36    278.50689    278.50689    43870.165    43870.165     740.5664     740.5664 
   29000   -17508.118   -17508.118   -17653.477   -17653.477    281.20685    281.20685    43865.771    43865.771    1063.1828    1063.1828 
Loop time of 35.3795 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.442 ns/day, 9.828 hours/ns, 28.265 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    | 34.997     | 34.997     | 34.997     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061681   | 0.061681   | 0.061681   |   0.0 |  0.17
Output  | 9.7458e-05 | 9.7458e-05 | 9.7458e-05 |   0.0 |  0.00
Modify  | 0.28109    | 0.28109    | 0.28109    |   0.0 |  0.79
Other   |            | 0.03925    |            |       |  0.11

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:      900460.0 ave      900460 max      900460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900460
Ave neighs/atom = 225.11500
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 = 273.196485736581, Press = 1.34460214235241
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17508.118   -17508.118   -17653.477   -17653.477    281.20685    281.20685    43865.771    43865.771    1063.1828    1063.1828 
   30000   -17515.329   -17515.329   -17656.309   -17656.309    272.73612    272.73612    43884.857    43884.857    125.78758    125.78758 
Loop time of 35.7414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.417 ns/day, 9.928 hours/ns, 27.979 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    | 35.35      | 35.35      | 35.35      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06268    | 0.06268    | 0.06268    |   0.0 |  0.18
Output  | 9.3432e-05 | 9.3432e-05 | 9.3432e-05 |   0.0 |  0.00
Modify  | 0.28731    | 0.28731    | 0.28731    |   0.0 |  0.80
Other   |            | 0.04097    |            |       |  0.11

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:      900416.0 ave      900416 max      900416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900416
Ave neighs/atom = 225.10400
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 = 273.144575651342, Press = 1.91693063330701
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17515.329   -17515.329   -17656.309   -17656.309    272.73612    272.73612    43884.857    43884.857    125.78758    125.78758 
   31000   -17509.118   -17509.118   -17648.418   -17648.418    269.48557    269.48557    43934.309    43934.309   -1445.6989   -1445.6989 
Loop time of 35.3702 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.443 ns/day, 9.825 hours/ns, 28.272 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    | 34.988     | 34.988     | 34.988     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061611   | 0.061611   | 0.061611   |   0.0 |  0.17
Output  | 0.00020854 | 0.00020854 | 0.00020854 |   0.0 |  0.00
Modify  | 0.28037    | 0.28037    | 0.28037    |   0.0 |  0.79
Other   |            | 0.04024    |            |       |  0.11

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:      900264.0 ave      900264 max      900264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900264
Ave neighs/atom = 225.06600
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 = 273.092790430343, Press = 1.2072226411895
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17509.118   -17509.118   -17648.418   -17648.418    269.48557    269.48557    43934.309    43934.309   -1445.6989   -1445.6989 
   32000   -17513.642   -17513.642     -17652.2     -17652.2    268.05025    268.05025    43925.467    43925.467   -1347.9104   -1347.9104 
Loop time of 35.4035 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.440 ns/day, 9.834 hours/ns, 28.246 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    | 35.024     | 35.024     | 35.024     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061254   | 0.061254   | 0.061254   |   0.0 |  0.17
Output  | 9.3046e-05 | 9.3046e-05 | 9.3046e-05 |   0.0 |  0.00
Modify  | 0.27957    | 0.27957    | 0.27957    |   0.0 |  0.79
Other   |            | 0.039      |            |       |  0.11

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:      900202.0 ave      900202 max      900202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900202
Ave neighs/atom = 225.05050
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 = 273.108595306525, Press = -1.08255395419022
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17513.642   -17513.642     -17652.2     -17652.2    268.05025    268.05025    43925.467    43925.467   -1347.9104   -1347.9104 
   33000   -17510.703   -17510.703    -17650.49    -17650.49    270.42731    270.42731    43864.602    43864.602    1144.3481    1144.3481 
Loop time of 35.3992 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.833 hours/ns, 28.249 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    | 35.02      | 35.02      | 35.02      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061721   | 0.061721   | 0.061721   |   0.0 |  0.17
Output  | 9.3057e-05 | 9.3057e-05 | 9.3057e-05 |   0.0 |  0.00
Modify  | 0.27927    | 0.27927    | 0.27927    |   0.0 |  0.79
Other   |            | 0.03836    |            |       |  0.11

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:      899974.0 ave      899974 max      899974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899974
Ave neighs/atom = 224.99350
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 = 273.104354474107, Press = -0.914478102935065
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17510.703   -17510.703    -17650.49    -17650.49    270.42731    270.42731    43864.602    43864.602    1144.3481    1144.3481 
   34000   -17508.522   -17508.522   -17649.615   -17649.615    272.95439    272.95439    43849.275    43849.275    1912.0522    1912.0522 
Loop time of 35.4146 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.440 ns/day, 9.837 hours/ns, 28.237 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    | 35.034     | 35.034     | 35.034     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06158    | 0.06158    | 0.06158    |   0.0 |  0.17
Output  | 9.9011e-05 | 9.9011e-05 | 9.9011e-05 |   0.0 |  0.00
Modify  | 0.2797     | 0.2797     | 0.2797     |   0.0 |  0.79
Other   |            | 0.0388     |            |       |  0.11

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:      900600.0 ave      900600 max      900600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900600
Ave neighs/atom = 225.15000
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 = 273.123383342622, Press = 1.03965840017584
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17508.522   -17508.522   -17649.615   -17649.615    272.95439    272.95439    43849.275    43849.275    1912.0522    1912.0522 
   35000    -17510.05    -17510.05   -17654.792   -17654.792    280.01282    280.01282    43892.273    43892.273    25.166097    25.166097 
Loop time of 35.3895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.830 hours/ns, 28.257 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    | 35.007     | 35.007     | 35.007     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061979   | 0.061979   | 0.061979   |   0.0 |  0.18
Output  | 9.6547e-05 | 9.6547e-05 | 9.6547e-05 |   0.0 |  0.00
Modify  | 0.28134    | 0.28134    | 0.28134    |   0.0 |  0.79
Other   |            | 0.03928    |            |       |  0.11

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:      900854.0 ave      900854 max      900854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900854
Ave neighs/atom = 225.21350
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 = 273.194301500061, Press = 1.66465120040695
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -17510.05    -17510.05   -17654.792   -17654.792    280.01282    280.01282    43892.273    43892.273    25.166097    25.166097 
   36000   -17511.778   -17511.778   -17652.034   -17652.034    271.33597    271.33597    43913.718    43913.718   -897.48075   -897.48075 
Loop time of 35.4298 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.439 ns/day, 9.842 hours/ns, 28.225 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    | 35.049     | 35.049     | 35.049     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062024   | 0.062024   | 0.062024   |   0.0 |  0.18
Output  | 9.1859e-05 | 9.1859e-05 | 9.1859e-05 |   0.0 |  0.00
Modify  | 0.28041    | 0.28041    | 0.28041    |   0.0 |  0.79
Other   |            | 0.03868    |            |       |  0.11

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:      900176.0 ave      900176 max      900176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900176
Ave neighs/atom = 225.04400
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 = 273.184142217076, Press = 0.662034835850433
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17511.778   -17511.778   -17652.034   -17652.034    271.33597    271.33597    43913.718    43913.718   -897.48075   -897.48075 
   37000   -17510.032   -17510.032   -17650.634   -17650.634    272.00286    272.00286     43897.82     43897.82   -152.39671   -152.39671 
Loop time of 35.3447 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.444 ns/day, 9.818 hours/ns, 28.293 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    | 34.965     | 34.965     | 34.965     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061713   | 0.061713   | 0.061713   |   0.0 |  0.17
Output  | 7.9007e-05 | 7.9007e-05 | 7.9007e-05 |   0.0 |  0.00
Modify  | 0.27971    | 0.27971    | 0.27971    |   0.0 |  0.79
Other   |            | 0.03867    |            |       |  0.11

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:      900236.0 ave      900236 max      900236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900236
Ave neighs/atom = 225.05900
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 = 273.175601793233, Press = 0.222816293955683
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17510.032   -17510.032   -17650.634   -17650.634    272.00286    272.00286     43897.82     43897.82   -152.39671   -152.39671 
   38000   -17515.881   -17515.881   -17653.779   -17653.779    266.77237    266.77237    43891.416    43891.416   -180.52018   -180.52018 
Loop time of 35.3283 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.446 ns/day, 9.813 hours/ns, 28.306 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    | 34.949     | 34.949     | 34.949     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061554   | 0.061554   | 0.061554   |   0.0 |  0.17
Output  | 9.3453e-05 | 9.3453e-05 | 9.3453e-05 |   0.0 |  0.00
Modify  | 0.27919    | 0.27919    | 0.27919    |   0.0 |  0.79
Other   |            | 0.03808    |            |       |  0.11

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:      900386.0 ave      900386 max      900386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900386
Ave neighs/atom = 225.09650
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 = 273.137035327216, Press = 0.424589718680502
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 = 8.5
  ghost atom cutoff = 8.5
  binsize = 4.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17515.881   -17515.881   -17653.779   -17653.779    266.77237    266.77237    43891.416    43891.416   -180.52018   -180.52018 
   39000   -17512.703   -17512.703   -17653.805   -17653.805    272.97105    272.97105    43906.416    43906.416    -656.5572    -656.5572 
Loop time of 35.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.443 ns/day, 9.824 hours/ns, 28.275 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    | 34.989     | 34.989     | 34.989     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061179   | 0.061179   | 0.061179   |   0.0 |  0.17
Output  | 8.516e-05  | 8.516e-05  | 8.516e-05  |   0.0 |  0.00
Modify  | 0.27866    | 0.27866    | 0.27866    |   0.0 |  0.79
Other   |            | 0.03823    |            |       |  0.11

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:      900412.0 ave      900412 max      900412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 900412
Ave neighs/atom = 225.10300
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
43892.5414327789

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0