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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.860341995954514*${_u_distance}
variable latticeconst_converted equal 2.860341995954514*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034199595451
Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420
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 (28.603420 28.603420 28.603420)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23402.0491738959    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0491738959*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0491738959 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_657255834688_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -8526.136    -8526.136   -8601.8833   -8601.8833       293.15       293.15    23402.049    23402.049    3457.2622    3457.2622 
    1000   -8544.4087   -8544.4087   -8616.6067   -8616.6067    279.41337    279.41337    23809.709    23809.709    1228.4504    1228.4504 
Loop time of 13.7578 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.280 ns/day, 3.822 hours/ns, 72.686 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.451     | 13.451     | 13.451     |   0.0 | 97.77
Neigh   | 0.085651   | 0.085651   | 0.085651   |   0.0 |  0.62
Comm    | 0.046058   | 0.046058   | 0.046058   |   0.0 |  0.33
Output  | 0.00026414 | 0.00026414 | 0.00026414 |   0.0 |  0.00
Modify  | 0.1495     | 0.1495     | 0.1495     |   0.0 |  1.09
Other   |            | 0.02493    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      326448.0 ave      326448 max      326448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326448
Ave neighs/atom = 163.22400
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8544.4087   -8544.4087   -8616.6067   -8616.6067    279.41337    279.41337    23809.709    23809.709    1228.4504    1228.4504 
    2000    -8589.958    -8589.958   -8664.2064   -8664.2064    287.34903    287.34903    23646.179    23646.179    138.60756    138.60756 
Loop time of 13.5562 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.767 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    | 13.25      | 13.25      | 13.25      |   0.0 | 97.74
Neigh   | 0.10273    | 0.10273    | 0.10273    |   0.0 |  0.76
Comm    | 0.042572   | 0.042572   | 0.042572   |   0.0 |  0.31
Output  | 9.6036e-05 | 9.6036e-05 | 9.6036e-05 |   0.0 |  0.00
Modify  | 0.13897    | 0.13897    | 0.13897    |   0.0 |  1.03
Other   |            | 0.02175    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5382.00 ave        5382 max        5382 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:      328222.0 ave      328222 max      328222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328222
Ave neighs/atom = 164.11100
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8589.958    -8589.958   -8664.2064   -8664.2064    287.34903    287.34903    23646.179    23646.179    138.60756    138.60756 
    3000   -8587.7877   -8587.7877   -8663.9287   -8663.9287    294.67337    294.67337    23662.179    23662.179    761.94537    761.94537 
Loop time of 13.4192 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.439 ns/day, 3.728 hours/ns, 74.520 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.201     | 13.201     | 13.201     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0549     | 0.0549     | 0.0549     |   0.0 |  0.41
Output  | 0.00017881 | 0.00017881 | 0.00017881 |   0.0 |  0.00
Modify  | 0.14145    | 0.14145    | 0.14145    |   0.0 |  1.05
Other   |            | 0.02201    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5378.00 ave        5378 max        5378 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:      327976.0 ave      327976 max      327976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327976
Ave neighs/atom = 163.98800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8587.7877   -8587.7877   -8663.9287   -8663.9287    294.67337    294.67337    23662.179    23662.179    761.94537    761.94537 
    4000   -8589.8254   -8589.8254   -8664.2679   -8664.2679    288.10017    288.10017     23696.37     23696.37   -3499.2422   -3499.2422 
Loop time of 13.5635 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.370 ns/day, 3.768 hours/ns, 73.727 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    | 13.351     | 13.351     | 13.351     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043147   | 0.043147   | 0.043147   |   0.0 |  0.32
Output  | 0.00012182 | 0.00012182 | 0.00012182 |   0.0 |  0.00
Modify  | 0.14638    | 0.14638    | 0.14638    |   0.0 |  1.08
Other   |            | 0.02318    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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:      327636.0 ave      327636 max      327636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327636
Ave neighs/atom = 163.81800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8589.8254   -8589.8254   -8664.2679   -8664.2679    288.10017    288.10017     23696.37     23696.37   -3499.2422   -3499.2422 
    5000   -8588.6778   -8588.6778   -8664.6868   -8664.6868    294.16297    294.16297    23647.574    23647.574     902.6555     902.6555 
Loop time of 13.4221 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.437 ns/day, 3.728 hours/ns, 74.504 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    | 13.216     | 13.216     | 13.216     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042043   | 0.042043   | 0.042043   |   0.0 |  0.31
Output  | 8.4108e-05 | 8.4108e-05 | 8.4108e-05 |   0.0 |  0.00
Modify  | 0.14211    | 0.14211    | 0.14211    |   0.0 |  1.06
Other   |            | 0.02202    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      327214.0 ave      327214 max      327214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327214
Ave neighs/atom = 163.60700
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 = 295.426964521669, Press = -1047.27874122593
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8588.6778   -8588.6778   -8664.6868   -8664.6868    294.16297    294.16297    23647.574    23647.574     902.6555     902.6555 
    6000    -8589.157    -8589.157    -8665.221    -8665.221    294.37577    294.37577    23681.262    23681.262   -1746.6908   -1746.6908 
Loop time of 13.3864 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.454 ns/day, 3.718 hours/ns, 74.703 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.179     | 13.179     | 13.179     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041754   | 0.041754   | 0.041754   |   0.0 |  0.31
Output  | 9.0874e-05 | 9.0874e-05 | 9.0874e-05 |   0.0 |  0.00
Modify  | 0.14372    | 0.14372    | 0.14372    |   0.0 |  1.07
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      327994.0 ave      327994 max      327994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327994
Ave neighs/atom = 163.99700
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 = 290.933371717579, Press = 38.4824042740283
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8589.157    -8589.157    -8665.221    -8665.221    294.37577    294.37577    23681.262    23681.262   -1746.6908   -1746.6908 
    7000   -8588.6794   -8588.6794   -8664.6963   -8664.6963    294.19323    294.19323    23644.095    23644.095    685.73493    685.73493 
Loop time of 13.3766 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.459 ns/day, 3.716 hours/ns, 74.757 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.167     | 13.167     | 13.167     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042157   | 0.042157   | 0.042157   |   0.0 |  0.32
Output  | 6.3203e-05 | 6.3203e-05 | 6.3203e-05 |   0.0 |  0.00
Modify  | 0.14509    | 0.14509    | 0.14509    |   0.0 |  1.08
Other   |            | 0.02219    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5364.00 ave        5364 max        5364 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:      327136.0 ave      327136 max      327136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327136
Ave neighs/atom = 163.56800
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 = 292.726562689059, Press = -6.26618534842919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8588.6794   -8588.6794   -8664.6963   -8664.6963    294.19323    294.19323    23644.095    23644.095    685.73493    685.73493 
    8000   -8588.2853   -8588.2853   -8663.5977   -8663.5977    291.46664    291.46664    23664.513    23664.513    1447.3109    1447.3109 
Loop time of 13.5288 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.386 ns/day, 3.758 hours/ns, 73.916 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.314     | 13.314     | 13.314     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042181   | 0.042181   | 0.042181   |   0.0 |  0.31
Output  | 9.145e-05  | 9.145e-05  | 9.145e-05  |   0.0 |  0.00
Modify  | 0.14919    | 0.14919    | 0.14919    |   0.0 |  1.10
Other   |            | 0.02295    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      327710.0 ave      327710 max      327710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327710
Ave neighs/atom = 163.85500
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 = 293.059143001379, Press = -1.59933048489856
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8588.2853   -8588.2853   -8663.5977   -8663.5977    291.46664    291.46664    23664.513    23664.513    1447.3109    1447.3109 
    9000   -8588.1585   -8588.1585   -8664.3913   -8664.3913    295.02875    295.02875    23677.274    23677.274   -2671.3796   -2671.3796 
Loop time of 13.4705 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.414 ns/day, 3.742 hours/ns, 74.236 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    | 13.257     | 13.257     | 13.257     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042126   | 0.042126   | 0.042126   |   0.0 |  0.31
Output  | 9.189e-05  | 9.189e-05  | 9.189e-05  |   0.0 |  0.00
Modify  | 0.14864    | 0.14864    | 0.14864    |   0.0 |  1.10
Other   |            | 0.02281    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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:      327292.0 ave      327292 max      327292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327292
Ave neighs/atom = 163.64600
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 = 292.792244594467, Press = -11.4414137447395
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8588.1585   -8588.1585   -8664.3913   -8664.3913    295.02875    295.02875    23677.274    23677.274   -2671.3796   -2671.3796 
   10000   -8591.5554   -8591.5554   -8665.9156   -8665.9156    287.78177    287.78177    23625.222    23625.222    3048.6201    3048.6201 
Loop time of 13.4213 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.438 ns/day, 3.728 hours/ns, 74.508 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    | 13.211     | 13.211     | 13.211     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041809   | 0.041809   | 0.041809   |   0.0 |  0.31
Output  | 0.00017009 | 0.00017009 | 0.00017009 |   0.0 |  0.00
Modify  | 0.14622    | 0.14622    | 0.14622    |   0.0 |  1.09
Other   |            | 0.02195    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      327230.0 ave      327230 max      327230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327230
Ave neighs/atom = 163.61500
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 = 292.690120625327, Press = -8.50701827960087
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8591.5554   -8591.5554   -8665.9156   -8665.9156    287.78177    287.78177    23625.222    23625.222    3048.6201    3048.6201 
   11000   -8586.4421   -8586.4421   -8664.6173   -8664.6173     302.5459     302.5459      23668.3      23668.3    292.02343    292.02343 
Loop time of 13.4243 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.436 ns/day, 3.729 hours/ns, 74.492 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    | 13.214     | 13.214     | 13.214     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041594   | 0.041594   | 0.041594   |   0.0 |  0.31
Output  | 9.0826e-05 | 9.0826e-05 | 9.0826e-05 |   0.0 |  0.00
Modify  | 0.14683    | 0.14683    | 0.14683    |   0.0 |  1.09
Other   |            | 0.02221    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 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:      327968.0 ave      327968 max      327968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327968
Ave neighs/atom = 163.98400
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 = 292.722819124723, Press = -10.1360781942325
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8586.4421   -8586.4421   -8664.6173   -8664.6173     302.5459     302.5459      23668.3      23668.3    292.02343    292.02343 
   12000   -8590.2563   -8590.2563   -8666.3684   -8666.3684    294.56183    294.56183    23627.682    23627.682    1499.5038    1499.5038 
Loop time of 13.3463 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.474 ns/day, 3.707 hours/ns, 74.927 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    | 13.138     | 13.138     | 13.138     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041441   | 0.041441   | 0.041441   |   0.0 |  0.31
Output  | 6.0725e-05 | 6.0725e-05 | 6.0725e-05 |   0.0 |  0.00
Modify  | 0.1452     | 0.1452     | 0.1452     |   0.0 |  1.09
Other   |            | 0.02187    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 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:      327438.0 ave      327438 max      327438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327438
Ave neighs/atom = 163.71900
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 = 292.785721539325, Press = 3.61657920781225
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8590.2563   -8590.2563   -8666.3684   -8666.3684    294.56183    294.56183    23627.682    23627.682    1499.5038    1499.5038 
   13000   -8588.3817   -8588.3817   -8664.9429   -8664.9429    296.29967    296.29967    23690.482    23690.482   -3282.6691   -3282.6691 
Loop time of 13.3728 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.461 ns/day, 3.715 hours/ns, 74.779 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    | 13.164     | 13.164     | 13.164     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041692   | 0.041692   | 0.041692   |   0.0 |  0.31
Output  | 8.8496e-05 | 8.8496e-05 | 8.8496e-05 |   0.0 |  0.00
Modify  | 0.1452     | 0.1452     | 0.1452     |   0.0 |  1.09
Other   |            | 0.02197    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5380.00 ave        5380 max        5380 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:      327924.0 ave      327924 max      327924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327924
Ave neighs/atom = 163.96200
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 = 292.929959977702, Press = -6.64619666526384
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8588.3817   -8588.3817   -8664.9429   -8664.9429    296.29967    296.29967    23690.482    23690.482   -3282.6691   -3282.6691 
   14000   -8590.8133   -8590.8133   -8667.7277   -8667.7277    297.66653    297.66653    23619.331    23619.331    3329.2912    3329.2912 
Loop time of 13.486 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.407 ns/day, 3.746 hours/ns, 74.151 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    | 13.272     | 13.272     | 13.272     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042552   | 0.042552   | 0.042552   |   0.0 |  0.32
Output  | 7.4897e-05 | 7.4897e-05 | 7.4897e-05 |   0.0 |  0.00
Modify  | 0.14853    | 0.14853    | 0.14853    |   0.0 |  1.10
Other   |            | 0.02238    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 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:      326774.0 ave      326774 max      326774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326774
Ave neighs/atom = 163.38700
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 = 292.91687871249, Press = -1.47005439681464
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8590.8133   -8590.8133   -8667.7277   -8667.7277    297.66653    297.66653    23619.331    23619.331    3329.2912    3329.2912 
   15000   -8586.6086   -8586.6086   -8663.9008   -8663.9008    299.12897    299.12897    23694.689    23694.689   -4204.7168   -4204.7168 
Loop time of 13.6339 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.337 ns/day, 3.787 hours/ns, 73.347 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    | 13.415     | 13.415     | 13.415     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042616   | 0.042616   | 0.042616   |   0.0 |  0.31
Output  | 9.5348e-05 | 9.5348e-05 | 9.5348e-05 |   0.0 |  0.00
Modify  | 0.1525     | 0.1525     | 0.1525     |   0.0 |  1.12
Other   |            | 0.0234     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      327880.0 ave      327880 max      327880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327880
Ave neighs/atom = 163.94000
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 = 292.900177619919, Press = -2.23899167177113
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8586.6086   -8586.6086   -8663.9008   -8663.9008    299.12897    299.12897    23694.689    23694.689   -4204.7168   -4204.7168 
   16000   -8590.3634   -8590.3634   -8666.0171   -8666.0171    292.78762    292.78762    23620.785    23620.785    3701.9702    3701.9702 
Loop time of 13.3495 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.472 ns/day, 3.708 hours/ns, 74.909 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    | 13.141     | 13.141     | 13.141     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041672   | 0.041672   | 0.041672   |   0.0 |  0.31
Output  | 6.0767e-05 | 6.0767e-05 | 6.0767e-05 |   0.0 |  0.00
Modify  | 0.14481    | 0.14481    | 0.14481    |   0.0 |  1.08
Other   |            | 0.02182    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5367.00 ave        5367 max        5367 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:      326834.0 ave      326834 max      326834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326834
Ave neighs/atom = 163.41700
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 = 292.702417358957, Press = -0.870353444343216
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8590.3634   -8590.3634   -8666.0171   -8666.0171    292.78762    292.78762    23620.785    23620.785    3701.9702    3701.9702 
   17000   -8589.8995   -8589.8995   -8665.5865   -8665.5865    292.91656    292.91656    23668.438    23668.438   -1856.3897   -1856.3897 
Loop time of 13.3631 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.712 hours/ns, 74.833 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    | 13.155     | 13.155     | 13.155     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04163    | 0.04163    | 0.04163    |   0.0 |  0.31
Output  | 6.2535e-05 | 6.2535e-05 | 6.2535e-05 |   0.0 |  0.00
Modify  | 0.14478    | 0.14478    | 0.14478    |   0.0 |  1.08
Other   |            | 0.02179    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5406.00 ave        5406 max        5406 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:      328274.0 ave      328274 max      328274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328274
Ave neighs/atom = 164.13700
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 = 292.7392877903, Press = -1.93301107823001
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8589.8995   -8589.8995   -8665.5865   -8665.5865    292.91656    292.91656    23668.438    23668.438   -1856.3897   -1856.3897 
   18000   -8582.4454   -8582.4454   -8661.3649   -8661.3649     305.4269     305.4269    23654.304    23654.304    1997.0902    1997.0902 
Loop time of 13.6006 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.353 ns/day, 3.778 hours/ns, 73.526 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    | 13.384     | 13.384     | 13.384     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042569   | 0.042569   | 0.042569   |   0.0 |  0.31
Output  | 8.7424e-05 | 8.7424e-05 | 8.7424e-05 |   0.0 |  0.00
Modify  | 0.15132    | 0.15132    | 0.15132    |   0.0 |  1.11
Other   |            | 0.02288    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5394.00 ave        5394 max        5394 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:      327202.0 ave      327202 max      327202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327202
Ave neighs/atom = 163.60100
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 = 292.870262440917, Press = 2.25244300298262
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8582.4454   -8582.4454   -8661.3649   -8661.3649     305.4269     305.4269    23654.304    23654.304    1997.0902    1997.0902 
   19000   -8591.0124   -8591.0124   -8664.5164   -8664.5164    284.46808    284.46808    23638.769    23638.769    1369.7751    1369.7751 
Loop time of 13.4212 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.438 ns/day, 3.728 hours/ns, 74.509 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    | 13.212     | 13.212     | 13.212     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041624   | 0.041624   | 0.041624   |   0.0 |  0.31
Output  | 6.4335e-05 | 6.4335e-05 | 6.4335e-05 |   0.0 |  0.00
Modify  | 0.14564    | 0.14564    | 0.14564    |   0.0 |  1.09
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5370.00 ave        5370 max        5370 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:      327516.0 ave      327516 max      327516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327516
Ave neighs/atom = 163.75800
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 = 293.045100732492, Press = -2.88849219769365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8591.0124   -8591.0124   -8664.5164   -8664.5164    284.46808    284.46808    23638.769    23638.769    1369.7751    1369.7751 
   20000   -8588.4075   -8588.4075   -8663.4172   -8663.4172    290.29553    290.29553    23695.327    23695.327   -2977.7988   -2977.7988 
Loop time of 13.407 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.444 ns/day, 3.724 hours/ns, 74.588 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    | 13.197     | 13.197     | 13.197     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042146   | 0.042146   | 0.042146   |   0.0 |  0.31
Output  | 6.1542e-05 | 6.1542e-05 | 6.1542e-05 |   0.0 |  0.00
Modify  | 0.14553    | 0.14553    | 0.14553    |   0.0 |  1.09
Other   |            | 0.02184    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327604.0 ave      327604 max      327604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327604
Ave neighs/atom = 163.80200
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 = 293.080739552612, Press = 0.739109488456393
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8588.4075   -8588.4075   -8663.4172   -8663.4172    290.29553    290.29553    23695.327    23695.327   -2977.7988   -2977.7988 
   21000   -8586.1707   -8586.1707   -8663.9844   -8663.9844     301.1472     301.1472    23663.269    23663.269   -449.06442   -449.06442 
Loop time of 13.3599 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.467 ns/day, 3.711 hours/ns, 74.851 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    | 13.15      | 13.15      | 13.15      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042026   | 0.042026   | 0.042026   |   0.0 |  0.31
Output  | 6.2182e-05 | 6.2182e-05 | 6.2182e-05 |   0.0 |  0.00
Modify  | 0.14573    | 0.14573    | 0.14573    |   0.0 |  1.09
Other   |            | 0.02204    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5387.00 ave        5387 max        5387 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:      326974.0 ave      326974 max      326974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326974
Ave neighs/atom = 163.48700
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 = 293.061623628713, Press = -3.25722669725844
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8586.1707   -8586.1707   -8663.9844   -8663.9844     301.1472     301.1472    23663.269    23663.269   -449.06442   -449.06442 
   22000   -8588.0833   -8588.0833   -8664.8561   -8664.8561    297.11861    297.11861    23647.311    23647.311    304.26209    304.26209 
Loop time of 13.38 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.457 ns/day, 3.717 hours/ns, 74.738 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    | 13.172     | 13.172     | 13.172     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041272   | 0.041272   | 0.041272   |   0.0 |  0.31
Output  | 6.088e-05  | 6.088e-05  | 6.088e-05  |   0.0 |  0.00
Modify  | 0.14471    | 0.14471    | 0.14471    |   0.0 |  1.08
Other   |            | 0.02171    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5363.00 ave        5363 max        5363 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:      327432.0 ave      327432 max      327432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327432
Ave neighs/atom = 163.71600
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 = 293.090879313806, Press = -1.57687696120167
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8588.0833   -8588.0833   -8664.8561   -8664.8561    297.11861    297.11861    23647.311    23647.311    304.26209    304.26209 
   23000   -8585.4903   -8585.4903   -8662.2309   -8662.2309    296.99404    296.99404    23685.619    23685.619   -1601.2351   -1601.2351 
Loop time of 13.332 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.481 ns/day, 3.703 hours/ns, 75.007 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    | 13.124     | 13.124     | 13.124     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041739   | 0.041739   | 0.041739   |   0.0 |  0.31
Output  | 8.8668e-05 | 8.8668e-05 | 8.8668e-05 |   0.0 |  0.00
Modify  | 0.14459    | 0.14459    | 0.14459    |   0.0 |  1.08
Other   |            | 0.02162    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5366.00 ave        5366 max        5366 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:      327638.0 ave      327638 max      327638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327638
Ave neighs/atom = 163.81900
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 = 293.093568162776, Press = 1.16175350081385
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8585.4903   -8585.4903   -8662.2309   -8662.2309    296.99404    296.99404    23685.619    23685.619   -1601.2351   -1601.2351 
   24000   -8589.2057   -8589.2057    -8665.833    -8665.833    296.55555    296.55555    23645.871    23645.871    967.96987    967.96987 
Loop time of 13.3448 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.474 ns/day, 3.707 hours/ns, 74.936 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    | 13.137     | 13.137     | 13.137     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04159    | 0.04159    | 0.04159    |   0.0 |  0.31
Output  | 6.6295e-05 | 6.6295e-05 | 6.6295e-05 |   0.0 |  0.00
Modify  | 0.14414    | 0.14414    | 0.14414    |   0.0 |  1.08
Other   |            | 0.02171    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5389.00 ave        5389 max        5389 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:      327070.0 ave      327070 max      327070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327070
Ave neighs/atom = 163.53500
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 = 293.253461978874, Press = -2.70800242461731
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8589.2057   -8589.2057    -8665.833    -8665.833    296.55555    296.55555    23645.871    23645.871    967.96987    967.96987 
   25000   -8586.7923   -8586.7923   -8663.2401   -8663.2401    295.86084    295.86084    23664.669    23664.669   -533.92229   -533.92229 
Loop time of 13.3767 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.459 ns/day, 3.716 hours/ns, 74.757 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    | 13.168     | 13.168     | 13.168     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041446   | 0.041446   | 0.041446   |   0.0 |  0.31
Output  | 6.0433e-05 | 6.0433e-05 | 6.0433e-05 |   0.0 |  0.00
Modify  | 0.14529    | 0.14529    | 0.14529    |   0.0 |  1.09
Other   |            | 0.02166    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5387.00 ave        5387 max        5387 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:      327830.0 ave      327830 max      327830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327830
Ave neighs/atom = 163.91500
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 = 293.262763356113, Press = -0.87254997848633
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8586.7923   -8586.7923   -8663.2401   -8663.2401    295.86084    295.86084    23664.669    23664.669   -533.92229   -533.92229 
   26000   -8588.2823   -8588.2823   -8663.9989   -8663.9989    293.03093    293.03093    23637.312    23637.312    1889.2927    1889.2927 
Loop time of 13.4216 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.437 ns/day, 3.728 hours/ns, 74.507 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    | 13.209     | 13.209     | 13.209     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042031   | 0.042031   | 0.042031   |   0.0 |  0.31
Output  | 0.00035383 | 0.00035383 | 0.00035383 |   0.0 |  0.00
Modify  | 0.14789    | 0.14789    | 0.14789    |   0.0 |  1.10
Other   |            | 0.02223    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      327350.0 ave      327350 max      327350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327350
Ave neighs/atom = 163.67500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.431799309728, Press = -1.26659110909571
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8588.2823   -8588.2823   -8663.9989   -8663.9989    293.03093    293.03093    23637.312    23637.312    1889.2927    1889.2927 
   27000   -8591.6342   -8591.6342   -8666.7645   -8666.7645    290.76183    290.76183    23652.538    23652.538    502.12956    502.12956 
Loop time of 13.4644 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.417 ns/day, 3.740 hours/ns, 74.270 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    | 13.251     | 13.251     | 13.251     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042322   | 0.042322   | 0.042322   |   0.0 |  0.31
Output  | 8.9086e-05 | 8.9086e-05 | 8.9086e-05 |   0.0 |  0.00
Modify  | 0.14844    | 0.14844    | 0.14844    |   0.0 |  1.10
Other   |            | 0.02238    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      327978.0 ave      327978 max      327978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327978
Ave neighs/atom = 163.98900
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 = 293.429052082612, Press = -1.40647709006536
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8591.6342   -8591.6342   -8666.7645   -8666.7645    290.76183    290.76183    23652.538    23652.538    502.12956    502.12956 
   28000   -8592.1901   -8592.1901   -8667.7679   -8667.7679    292.49376    292.49376    23659.903    23659.903   -616.13055   -616.13055 
Loop time of 13.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.444 ns/day, 3.724 hours/ns, 74.582 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    | 13.198     | 13.198     | 13.198     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041578   | 0.041578   | 0.041578   |   0.0 |  0.31
Output  | 6.1434e-05 | 6.1434e-05 | 6.1434e-05 |   0.0 |  0.00
Modify  | 0.14625    | 0.14625    | 0.14625    |   0.0 |  1.09
Other   |            | 0.02188    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5372.00 ave        5372 max        5372 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:      327592.0 ave      327592 max      327592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327592
Ave neighs/atom = 163.79600
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 = 293.356415926509, Press = 2.03550654881839
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8592.1901   -8592.1901   -8667.7679   -8667.7679    292.49376    292.49376    23659.903    23659.903   -616.13055   -616.13055 
   29000   -8589.5389   -8589.5389   -8664.9592   -8664.9592    291.88444    291.88444     23656.95     23656.95    890.30513    890.30513 
Loop time of 13.3419 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.476 ns/day, 3.706 hours/ns, 74.952 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    | 13.134     | 13.134     | 13.134     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041611   | 0.041611   | 0.041611   |   0.0 |  0.31
Output  | 6.2865e-05 | 6.2865e-05 | 6.2865e-05 |   0.0 |  0.00
Modify  | 0.14459    | 0.14459    | 0.14459    |   0.0 |  1.08
Other   |            | 0.02151    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 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:      327500.0 ave      327500 max      327500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327500
Ave neighs/atom = 163.75000
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 = 293.289117080547, Press = -1.17412795137157
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8589.5389   -8589.5389   -8664.9592   -8664.9592    291.88444    291.88444     23656.95     23656.95    890.30513    890.30513 
   30000   -8586.3561   -8586.3561    -8663.884    -8663.884    300.04075    300.04075    23672.752    23672.752    -1124.513    -1124.513 
Loop time of 13.3076 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.493 ns/day, 3.697 hours/ns, 75.145 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    | 13.102     | 13.102     | 13.102     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041122   | 0.041122   | 0.041122   |   0.0 |  0.31
Output  | 6.3245e-05 | 6.3245e-05 | 6.3245e-05 |   0.0 |  0.00
Modify  | 0.14314    | 0.14314    | 0.14314    |   0.0 |  1.08
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5398.00 ave        5398 max        5398 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:      327324.0 ave      327324 max      327324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327324
Ave neighs/atom = 163.66200
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 = 293.255467119148, Press = -0.725524438368134
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8586.3561   -8586.3561    -8663.884    -8663.884    300.04075    300.04075    23672.752    23672.752    -1124.513    -1124.513 
   31000   -8590.8381   -8590.8381   -8664.6921   -8664.6921    285.82248    285.82248    23663.432    23663.432   -347.36277   -347.36277 
Loop time of 13.2933 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.500 ns/day, 3.693 hours/ns, 75.226 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    | 13.087     | 13.087     | 13.087     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041225   | 0.041225   | 0.041225   |   0.0 |  0.31
Output  | 6.0404e-05 | 6.0404e-05 | 6.0404e-05 |   0.0 |  0.00
Modify  | 0.14371    | 0.14371    | 0.14371    |   0.0 |  1.08
Other   |            | 0.02136    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      327284.0 ave      327284 max      327284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327284
Ave neighs/atom = 163.64200
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 = 293.269938043883, Press = -5.00746477109684
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8590.8381   -8590.8381   -8664.6921   -8664.6921    285.82248    285.82248    23663.432    23663.432   -347.36277   -347.36277 
   32000   -8588.7442   -8588.7442   -8664.8842   -8664.8842    294.66993    294.66993    23670.524    23670.524   -1701.2745   -1701.2745 
Loop time of 13.3214 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.486 ns/day, 3.700 hours/ns, 75.067 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    | 13.114     | 13.114     | 13.114     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041446   | 0.041446   | 0.041446   |   0.0 |  0.31
Output  | 9.1928e-05 | 9.1928e-05 | 9.1928e-05 |   0.0 |  0.00
Modify  | 0.14412    | 0.14412    | 0.14412    |   0.0 |  1.08
Other   |            | 0.02173    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5367.00 ave        5367 max        5367 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:      327586.0 ave      327586 max      327586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327586
Ave neighs/atom = 163.79300
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 = 293.260944447759, Press = 1.04651675469582
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8588.7442   -8588.7442   -8664.8842   -8664.8842    294.66993    294.66993    23670.524    23670.524   -1701.2745   -1701.2745 
   33000   -8592.2441   -8592.2441   -8666.2656   -8666.2656     286.4705     286.4705    23646.377    23646.377    864.76997    864.76997 
Loop time of 13.3673 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.464 ns/day, 3.713 hours/ns, 74.809 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    | 13.157     | 13.157     | 13.157     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041774   | 0.041774   | 0.041774   |   0.0 |  0.31
Output  | 8.7374e-05 | 8.7374e-05 | 8.7374e-05 |   0.0 |  0.00
Modify  | 0.14589    | 0.14589    | 0.14589    |   0.0 |  1.09
Other   |            | 0.02221    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5372.00 ave        5372 max        5372 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:      327170.0 ave      327170 max      327170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327170
Ave neighs/atom = 163.58500
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 = 293.177174011148, Press = -1.95551886416794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8592.2441   -8592.2441   -8666.2656   -8666.2656     286.4705     286.4705    23646.377    23646.377    864.76997    864.76997 
   34000   -8588.5322   -8588.5322   -8664.2866   -8664.2866    293.17715    293.17715    23670.277    23670.277   -1283.8159   -1283.8159 
Loop time of 13.4076 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.444 ns/day, 3.724 hours/ns, 74.585 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    | 13.197     | 13.197     | 13.197     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041827   | 0.041827   | 0.041827   |   0.0 |  0.31
Output  | 8.8562e-05 | 8.8562e-05 | 8.8562e-05 |   0.0 |  0.00
Modify  | 0.14655    | 0.14655    | 0.14655    |   0.0 |  1.09
Other   |            | 0.02206    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5369.00 ave        5369 max        5369 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:      327572.0 ave      327572 max      327572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327572
Ave neighs/atom = 163.78600
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 = 293.113380515827, Press = -1.68578861436299
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8588.5322   -8588.5322   -8664.2866   -8664.2866    293.17715    293.17715    23670.277    23670.277   -1283.8159   -1283.8159 
   35000   -8590.2576   -8590.2576   -8666.7115   -8666.7115    295.88454    295.88454    23626.665    23626.665    2616.7227    2616.7227 
Loop time of 13.3905 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.452 ns/day, 3.720 hours/ns, 74.680 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    | 13.18      | 13.18      | 13.18      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04197    | 0.04197    | 0.04197    |   0.0 |  0.31
Output  | 8.8741e-05 | 8.8741e-05 | 8.8741e-05 |   0.0 |  0.00
Modify  | 0.14622    | 0.14622    | 0.14622    |   0.0 |  1.09
Other   |            | 0.02208    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327194.0 ave      327194 max      327194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327194
Ave neighs/atom = 163.59700
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 = 293.088618926615, Press = -1.53266372389486
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8590.2576   -8590.2576   -8666.7115   -8666.7115    295.88454    295.88454    23626.665    23626.665    2616.7227    2616.7227 
   36000   -8587.0912   -8587.0912   -8663.3018   -8663.3018    294.94293    294.94293    23700.397    23700.397   -4747.8237   -4747.8237 
Loop time of 13.2834 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.504 ns/day, 3.690 hours/ns, 75.282 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    | 13.078     | 13.078     | 13.078     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041105   | 0.041105   | 0.041105   |   0.0 |  0.31
Output  | 5.9727e-05 | 5.9727e-05 | 5.9727e-05 |   0.0 |  0.00
Modify  | 0.14313    | 0.14313    | 0.14313    |   0.0 |  1.08
Other   |            | 0.02131    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5395.00 ave        5395 max        5395 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:      327942.0 ave      327942 max      327942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327942
Ave neighs/atom = 163.97100
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 = 293.084491977183, Press = -0.733631439196026
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8587.0912   -8587.0912   -8663.3018   -8663.3018    294.94293    294.94293    23700.397    23700.397   -4747.8237   -4747.8237 
   37000   -8589.3896   -8589.3896   -8663.0712   -8663.0712     285.1554     285.1554    23682.574    23682.574   -225.85918   -225.85918 
Loop time of 13.2548 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.518 ns/day, 3.682 hours/ns, 75.444 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    | 13.049     | 13.049     | 13.049     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041076   | 0.041076   | 0.041076   |   0.0 |  0.31
Output  | 9.1249e-05 | 9.1249e-05 | 9.1249e-05 |   0.0 |  0.00
Modify  | 0.14291    | 0.14291    | 0.14291    |   0.0 |  1.08
Other   |            | 0.02136    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 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:      326594.0 ave      326594 max      326594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326594
Ave neighs/atom = 163.29700
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 = 293.068123940596, Press = -1.96276498696337
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8589.3896   -8589.3896   -8663.0712   -8663.0712     285.1554     285.1554    23682.574    23682.574   -225.85918   -225.85918 
   38000   -8594.0465   -8594.0465   -8667.1343   -8667.1343    282.85713    282.85713    23616.417    23616.417    2636.7981    2636.7981 
Loop time of 13.2693 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.511 ns/day, 3.686 hours/ns, 75.362 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    | 13.063     | 13.063     | 13.063     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041538   | 0.041538   | 0.041538   |   0.0 |  0.31
Output  | 6.3027e-05 | 6.3027e-05 | 6.3027e-05 |   0.0 |  0.00
Modify  | 0.14323    | 0.14323    | 0.14323    |   0.0 |  1.08
Other   |            | 0.02157    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      327148.0 ave      327148 max      327148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327148
Ave neighs/atom = 163.57400
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 = 293.062462800608, Press = 0.521930543590303
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8594.0465   -8594.0465   -8667.1343   -8667.1343    282.85713    282.85713    23616.417    23616.417    2636.7981    2636.7981 
   39000   -8588.0193   -8588.0193   -8663.5972   -8663.5972    292.49403    292.49403    23664.213    23664.213   -69.195141   -69.195141 
Loop time of 13.3292 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.482 ns/day, 3.703 hours/ns, 75.023 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    | 13.12      | 13.12      | 13.12      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041678   | 0.041678   | 0.041678   |   0.0 |  0.31
Output  | 6.1417e-05 | 6.1417e-05 | 6.1417e-05 |   0.0 |  0.00
Modify  | 0.14529    | 0.14529    | 0.14529    |   0.0 |  1.09
Other   |            | 0.0222     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5405.00 ave        5405 max        5405 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:      327828.0 ave      327828 max      327828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327828
Ave neighs/atom = 163.91400
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 = 293.010552577374, Press = -1.75834442828362
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8588.0193   -8588.0193   -8663.5972   -8663.5972    292.49403    292.49403    23664.213    23664.213   -69.195141   -69.195141 
   40000   -8591.0637   -8591.0637   -8665.5764   -8665.5764    288.37155    288.37155    23660.161    23660.161   -1217.3707   -1217.3707 
Loop time of 13.6429 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.333 ns/day, 3.790 hours/ns, 73.298 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    | 13.418     | 13.418     | 13.418     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043814   | 0.043814   | 0.043814   |   0.0 |  0.32
Output  | 0.00022682 | 0.00022682 | 0.00022682 |   0.0 |  0.00
Modify  | 0.15546    | 0.15546    | 0.15546    |   0.0 |  1.14
Other   |            | 0.0258     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5384.00 ave        5384 max        5384 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:      327310.0 ave      327310 max      327310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327310
Ave neighs/atom = 163.65500
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 = 292.966942635295, Press = -0.434112324810559
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8591.0637   -8591.0637   -8665.5764   -8665.5764    288.37155    288.37155    23660.161    23660.161   -1217.3707   -1217.3707 
   41000   -8588.2864   -8588.2864    -8665.871    -8665.871    300.26036    300.26036    23673.319    23673.319   -1857.7401   -1857.7401 
Loop time of 14.0334 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.157 ns/day, 3.898 hours/ns, 71.259 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    | 13.791     | 13.791     | 13.791     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045712   | 0.045712   | 0.045712   |   0.0 |  0.33
Output  | 6.3512e-05 | 6.3512e-05 | 6.3512e-05 |   0.0 |  0.00
Modify  | 0.16794    | 0.16794    | 0.16794    |   0.0 |  1.20
Other   |            | 0.02838    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5378.00 ave        5378 max        5378 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:      327404.0 ave      327404 max      327404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327404
Ave neighs/atom = 163.70200
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 = 292.992142377305, Press = -3.46883862395303
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8588.2864   -8588.2864    -8665.871    -8665.871    300.26036    300.26036    23673.319    23673.319   -1857.7401   -1857.7401 
   42000   -8587.1841   -8587.1841   -8664.7495   -8664.7495    300.18637    300.18637    23650.364    23650.364    1084.1872    1084.1872 
Loop time of 13.9158 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.209 ns/day, 3.866 hours/ns, 71.861 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    | 13.677     | 13.677     | 13.677     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044979   | 0.044979   | 0.044979   |   0.0 |  0.32
Output  | 6.5143e-05 | 6.5143e-05 | 6.5143e-05 |   0.0 |  0.00
Modify  | 0.16518    | 0.16518    | 0.16518    |   0.0 |  1.19
Other   |            | 0.02853    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5354.00 ave        5354 max        5354 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:      327184.0 ave      327184 max      327184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327184
Ave neighs/atom = 163.59200
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23658.4735994306

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0