# 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 2.860342010855675*${_u_distance}
variable latticeconst_converted equal 2.860342010855675*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034201085568
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 = 0.002 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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_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 23402.0495396402    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0495396402/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0495396402/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0495396402/(1*1*${_u_distance})
variable      V0_metal equal 23402.0495396402/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0495396402*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0495396402 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_803527979660_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8536.4716   -8536.4716   -8601.8833   -8601.8833       253.15       253.15     23402.05     23402.05    2985.4931    2985.4931 
    1000   -8563.8821   -8563.8821   -8627.1257   -8627.1257    244.75924    244.75924    23793.932    23793.932   -863.64765   -863.64765 
Loop time of 30.9749 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.789 ns/day, 8.604 hours/ns, 32.284 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    | 30.27      | 30.27      | 30.27      |   0.0 | 97.72
Neigh   | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.47
Comm    | 0.1304     | 0.1304     | 0.1304     |   0.0 |  0.42
Output  | 0.00020158 | 0.00020158 | 0.00020158 |   0.0 |  0.00
Modify  | 0.36324    | 0.36324    | 0.36324    |   0.0 |  1.17
Other   |            | 0.06415    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5408.00 ave        5408 max        5408 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:      327020.0 ave      327020 max      327020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327020
Ave neighs/atom = 163.51000
Neighbor list builds = 3
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   -8563.8821   -8563.8821   -8627.1257   -8627.1257    244.75924    244.75924    23793.932    23793.932   -863.64765   -863.64765 
    2000    -8613.057    -8613.057   -8676.0825   -8676.0825    243.91521    243.91521    23633.333    23633.333   -239.61385   -239.61385 
Loop time of 31.6687 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.728 ns/day, 8.797 hours/ns, 31.577 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    | 30.978     | 30.978     | 30.978     |   0.0 | 97.82
Neigh   | 0.1436     | 0.1436     | 0.1436     |   0.0 |  0.45
Comm    | 0.12747    | 0.12747    | 0.12747    |   0.0 |  0.40
Output  | 0.00024201 | 0.00024201 | 0.00024201 |   0.0 |  0.00
Modify  | 0.35566    | 0.35566    | 0.35566    |   0.0 |  1.12
Other   |            | 0.06356    |            |       |  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:      328230.0 ave      328230 max      328230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328230
Ave neighs/atom = 164.11500
Neighbor list builds = 3
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    -8613.057    -8613.057   -8676.0825   -8676.0825    243.91521    243.91521    23633.333    23633.333   -239.61385   -239.61385 
    3000   -8605.0259   -8605.0259   -8672.6278   -8672.6278    261.62634    261.62634    23645.773    23645.773   -1724.2682   -1724.2682 
Loop time of 31.4137 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.726 hours/ns, 31.833 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    | 30.863     | 30.863     | 30.863     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12755    | 0.12755    | 0.12755    |   0.0 |  0.41
Output  | 0.00019734 | 0.00019734 | 0.00019734 |   0.0 |  0.00
Modify  | 0.35881    | 0.35881    | 0.35881    |   0.0 |  1.14
Other   |            | 0.06387    |            |       |  0.20

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:      328678.0 ave      328678 max      328678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328678
Ave neighs/atom = 164.33900
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   -8605.0259   -8605.0259   -8672.6278   -8672.6278    261.62634    261.62634    23645.773    23645.773   -1724.2682   -1724.2682 
    4000    -8609.666    -8609.666   -8674.3855   -8674.3855    250.47119    250.47119    23648.607    23648.607   -721.83634   -721.83634 
Loop time of 30.9919 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.788 ns/day, 8.609 hours/ns, 32.267 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    | 30.451     | 30.451     | 30.451     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12518    | 0.12518    | 0.12518    |   0.0 |  0.40
Output  | 0.00018381 | 0.00018381 | 0.00018381 |   0.0 |  0.00
Modify  | 0.35166    | 0.35166    | 0.35166    |   0.0 |  1.13
Other   |            | 0.06363    |            |       |  0.21

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:      328294.0 ave      328294 max      328294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328294
Ave neighs/atom = 164.14700
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    -8609.666    -8609.666   -8674.3855   -8674.3855    250.47119    250.47119    23648.607    23648.607   -721.83634   -721.83634 
    5000   -8610.9227   -8610.9227   -8675.9281   -8675.9281    251.57746    251.57746    23627.925    23627.925   -291.84103   -291.84103 
Loop time of 31.4423 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.748 ns/day, 8.734 hours/ns, 31.804 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    | 30.893     | 30.893     | 30.893     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12489    | 0.12489    | 0.12489    |   0.0 |  0.40
Output  | 0.00015979 | 0.00015979 | 0.00015979 |   0.0 |  0.00
Modify  | 0.36044    | 0.36044    | 0.36044    |   0.0 |  1.15
Other   |            | 0.06393    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      327770.0 ave      327770 max      327770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327770
Ave neighs/atom = 163.88500
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 = 248.976822847272, Press = -429.170165114571
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   -8610.9227   -8610.9227   -8675.9281   -8675.9281    251.57746    251.57746    23627.925    23627.925   -291.84103   -291.84103 
    6000   -8608.7531   -8608.7531   -8675.3163   -8675.3163    257.60643    257.60643    23630.992    23630.992     264.2677     264.2677 
Loop time of 31.0379 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.784 ns/day, 8.622 hours/ns, 32.219 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    | 30.475     | 30.475     | 30.475     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12503    | 0.12503    | 0.12503    |   0.0 |  0.40
Output  | 0.00015524 | 0.00015524 | 0.00015524 |   0.0 |  0.00
Modify  | 0.37453    | 0.37453    | 0.37453    |   0.0 |  1.21
Other   |            | 0.06324    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 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:      328178.0 ave      328178 max      328178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328178
Ave neighs/atom = 164.08900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.466812926946, Press = 9.28896681228209
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   -8608.7531   -8608.7531   -8675.3163   -8675.3163    257.60643    257.60643    23630.992    23630.992     264.2677     264.2677 
    7000   -8606.3464   -8606.3464   -8674.7443   -8674.7443    264.70721    264.70721    23626.759    23626.759    985.42073    985.42073 
Loop time of 32.2514 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.679 ns/day, 8.959 hours/ns, 31.006 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    | 31.661     | 31.661     | 31.661     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13016    | 0.13016    | 0.13016    |   0.0 |  0.40
Output  | 0.00015647 | 0.00015647 | 0.00015647 |   0.0 |  0.00
Modify  | 0.39583    | 0.39583    | 0.39583    |   0.0 |  1.23
Other   |            | 0.06429    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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:      327948.0 ave      327948 max      327948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327948
Ave neighs/atom = 163.97400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.881667247148, Press = -7.91564174733135
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   -8606.3464   -8606.3464   -8674.7443   -8674.7443    264.70721    264.70721    23626.759    23626.759    985.42073    985.42073 
    8000   -8610.3106   -8610.3106   -8674.2721   -8674.2721    247.53755    247.53755    23611.343    23611.343    2138.2223    2138.2223 
Loop time of 31.8502 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.847 hours/ns, 31.397 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    | 31.273     | 31.273     | 31.273     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12808    | 0.12808    | 0.12808    |   0.0 |  0.40
Output  | 0.00019844 | 0.00019844 | 0.00019844 |   0.0 |  0.00
Modify  | 0.38503    | 0.38503    | 0.38503    |   0.0 |  1.21
Other   |            | 0.06389    |            |       |  0.20

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:      328176.0 ave      328176 max      328176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328176
Ave neighs/atom = 164.08800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.803281700627, Press = -0.990985219563244
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   -8610.3106   -8610.3106   -8674.2721   -8674.2721    247.53755    247.53755    23611.343    23611.343    2138.2223    2138.2223 
    9000   -8611.1315   -8611.1315   -8675.9258   -8675.9258    250.76085    250.76085    23609.531    23609.531    1943.6126    1943.6126 
Loop time of 32.4865 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.660 ns/day, 9.024 hours/ns, 30.782 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    | 31.903     | 31.903     | 31.903     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12988    | 0.12988    | 0.12988    |   0.0 |  0.40
Output  | 0.00018534 | 0.00018534 | 0.00018534 |   0.0 |  0.00
Modify  | 0.38969    | 0.38969    | 0.38969    |   0.0 |  1.20
Other   |            | 0.06346    |            |       |  0.20

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:      328440.0 ave      328440 max      328440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328440
Ave neighs/atom = 164.22000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.045951617299, Press = 8.87126098428838
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   -8611.1315   -8611.1315   -8675.9258   -8675.9258    250.76085    250.76085    23609.531    23609.531    1943.6126    1943.6126 
   10000   -8611.2518   -8611.2518   -8675.5119   -8675.5119    248.69321    248.69321    23618.448    23618.448    1598.6259    1598.6259 
Loop time of 31.4146 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.726 hours/ns, 31.832 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    | 30.844     | 30.844     | 30.844     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.40
Output  | 0.00015033 | 0.00015033 | 0.00015033 |   0.0 |  0.00
Modify  | 0.37948    | 0.37948    | 0.37948    |   0.0 |  1.21
Other   |            | 0.0641     |            |       |  0.20

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:      328214.0 ave      328214 max      328214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328214
Ave neighs/atom = 164.10700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.975034456576, Press = 5.77414755327136
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   -8611.2518   -8611.2518   -8675.5119   -8675.5119    248.69321    248.69321    23618.448    23618.448    1598.6259    1598.6259 
   11000   -8607.2383   -8607.2383   -8673.3383   -8673.3383    255.81372    255.81372      23631.1      23631.1   -458.47441   -458.47441 
Loop time of 32.5628 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.653 ns/day, 9.045 hours/ns, 30.710 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    | 31.969     | 31.969     | 31.969     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1311     | 0.1311     | 0.1311     |   0.0 |  0.40
Output  | 0.00015255 | 0.00015255 | 0.00015255 |   0.0 |  0.00
Modify  | 0.39855    | 0.39855    | 0.39855    |   0.0 |  1.22
Other   |            | 0.06441    |            |       |  0.20

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:      327888.0 ave      327888 max      327888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327888
Ave neighs/atom = 163.94400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993820933309, Press = -0.876114505189394
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   -8607.2383   -8607.2383   -8673.3383   -8673.3383    255.81372    255.81372      23631.1      23631.1   -458.47441   -458.47441 
   12000   -8611.7759   -8611.7759   -8675.9402   -8675.9402    248.32226    248.32226    23639.951    23639.951   -1835.3113   -1835.3113 
Loop time of 31.933 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.706 ns/day, 8.870 hours/ns, 31.316 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    | 31.346     | 31.346     | 31.346     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13292    | 0.13292    | 0.13292    |   0.0 |  0.42
Output  | 0.00019938 | 0.00019938 | 0.00019938 |   0.0 |  0.00
Modify  | 0.3897     | 0.3897     | 0.3897     |   0.0 |  1.22
Other   |            | 0.06379    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5397.00 ave        5397 max        5397 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:      327738.0 ave      327738 max      327738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327738
Ave neighs/atom = 163.86900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.899698535193, Press = -12.3480320278892
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   -8611.7759   -8611.7759   -8675.9402   -8675.9402    248.32226    248.32226    23639.951    23639.951   -1835.3113   -1835.3113 
   13000   -8608.9011   -8608.9011   -8675.5089   -8675.5089    257.77913    257.77913    23637.229    23637.229   -1422.8377   -1422.8377 
Loop time of 31.719 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.724 ns/day, 8.811 hours/ns, 31.527 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    | 31.143     | 31.143     | 31.143     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.40
Output  | 0.00015734 | 0.00015734 | 0.00015734 |   0.0 |  0.00
Modify  | 0.38398    | 0.38398    | 0.38398    |   0.0 |  1.21
Other   |            | 0.06443    |            |       |  0.20

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:      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 = 252.846333917964, Press = -6.34880416291373
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   -8608.9011   -8608.9011   -8675.5089   -8675.5089    257.77913    257.77913    23637.229    23637.229   -1422.8377   -1422.8377 
   14000   -8609.8725   -8609.8725   -8674.8646   -8674.8646     251.5261     251.5261    23628.111    23628.111   -1079.1648   -1079.1648 
Loop time of 31.4182 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.727 hours/ns, 31.829 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    | 30.849     | 30.849     | 30.849     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12626    | 0.12626    | 0.12626    |   0.0 |  0.40
Output  | 0.00024095 | 0.00024095 | 0.00024095 |   0.0 |  0.00
Modify  | 0.37896    | 0.37896    | 0.37896    |   0.0 |  1.21
Other   |            | 0.06399    |            |       |  0.20

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:      327778.0 ave      327778 max      327778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327778
Ave neighs/atom = 163.88900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.654494195284, Press = -5.16340300418788
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   -8609.8725   -8609.8725   -8674.8646   -8674.8646     251.5261     251.5261    23628.111    23628.111   -1079.1648   -1079.1648 
   15000   -8607.0015   -8607.0015   -8671.8469   -8671.8469     250.9582     250.9582    23668.433    23668.433    -3014.712    -3014.712 
Loop time of 31.7033 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.725 ns/day, 8.806 hours/ns, 31.542 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    | 31.126     | 31.126     | 31.126     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12838    | 0.12838    | 0.12838    |   0.0 |  0.40
Output  | 0.00015487 | 0.00015487 | 0.00015487 |   0.0 |  0.00
Modify  | 0.38503    | 0.38503    | 0.38503    |   0.0 |  1.21
Other   |            | 0.064      |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5383.00 ave        5383 max        5383 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:      327818.0 ave      327818 max      327818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327818
Ave neighs/atom = 163.90900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.810739262389, Press = -14.8843362657125
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   -8607.0015   -8607.0015   -8671.8469   -8671.8469     250.9582     250.9582    23668.433    23668.433    -3014.712    -3014.712 
   16000   -8612.0952   -8612.0952   -8677.3361   -8677.3361    252.48905    252.48905    23627.288    23627.288   -1433.9902   -1433.9902 
Loop time of 32.3615 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.670 ns/day, 8.989 hours/ns, 30.901 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    | 31.767     | 31.767     | 31.767     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13109    | 0.13109    | 0.13109    |   0.0 |  0.41
Output  | 0.00015451 | 0.00015451 | 0.00015451 |   0.0 |  0.00
Modify  | 0.39965    | 0.39965    | 0.39965    |   0.0 |  1.23
Other   |            | 0.06403    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      327374.0 ave      327374 max      327374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327374
Ave neighs/atom = 163.68700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.759512061082, Press = -6.31836844541655
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   -8612.0952   -8612.0952   -8677.3361   -8677.3361    252.48905    252.48905    23627.288    23627.288   -1433.9902   -1433.9902 
   17000   -8607.5421   -8607.5421   -8672.9506   -8672.9506    253.13738    253.13738    23656.345    23656.345   -654.54712   -654.54712 
Loop time of 31.6262 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.732 ns/day, 8.785 hours/ns, 31.619 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    | 31.053     | 31.053     | 31.053     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12702    | 0.12702    | 0.12702    |   0.0 |  0.40
Output  | 0.00015612 | 0.00015612 | 0.00015612 |   0.0 |  0.00
Modify  | 0.38231    | 0.38231    | 0.38231    |   0.0 |  1.21
Other   |            | 0.06411    |            |       |  0.20

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:      328008.0 ave      328008 max      328008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328008
Ave neighs/atom = 164.00400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.677410660257, Press = -2.01368384278912
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   -8607.5421   -8607.5421   -8672.9506   -8672.9506    253.13738    253.13738    23656.345    23656.345   -654.54712   -654.54712 
   18000   -8610.6039   -8610.6039   -8675.6076   -8675.6076    251.57084    251.57084    23610.876    23610.876    907.91456    907.91456 
Loop time of 31.2499 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.765 ns/day, 8.681 hours/ns, 32.000 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.682     | 30.682     | 30.682     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12639    | 0.12639    | 0.12639    |   0.0 |  0.40
Output  | 0.00019029 | 0.00019029 | 0.00019029 |   0.0 |  0.00
Modify  | 0.37714    | 0.37714    | 0.37714    |   0.0 |  1.21
Other   |            | 0.06383    |            |       |  0.20

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:      327356.0 ave      327356 max      327356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327356
Ave neighs/atom = 163.67800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.542202795256, Press = -0.953573284642021
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   -8610.6039   -8610.6039   -8675.6076   -8675.6076    251.57084    251.57084    23610.876    23610.876    907.91456    907.91456 
   19000   -8608.8104   -8608.8104   -8675.1286   -8675.1286    256.65817    256.65817    23617.155    23617.155    1576.5371    1576.5371 
Loop time of 32.417 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.665 ns/day, 9.005 hours/ns, 30.848 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    | 31.827     | 31.827     | 31.827     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12952    | 0.12952    | 0.12952    |   0.0 |  0.40
Output  | 0.00015473 | 0.00015473 | 0.00015473 |   0.0 |  0.00
Modify  | 0.39606    | 0.39606    | 0.39606    |   0.0 |  1.22
Other   |            | 0.0647     |            |       |  0.20

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:      328410.0 ave      328410 max      328410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328410
Ave neighs/atom = 164.20500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.546331764516, Press = -4.81854774601321
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   -8608.8104   -8608.8104   -8675.1286   -8675.1286    256.65817    256.65817    23617.155    23617.155    1576.5371    1576.5371 
   20000   -8608.6712   -8608.6712   -8673.4738   -8673.4738    250.79287    250.79287    23578.482    23578.482    5399.8778    5399.8778 
Loop time of 31.5121 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.742 ns/day, 8.753 hours/ns, 31.734 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    | 30.944     | 30.944     | 30.944     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12666    | 0.12666    | 0.12666    |   0.0 |  0.40
Output  | 0.00015516 | 0.00015516 | 0.00015516 |   0.0 |  0.00
Modify  | 0.37836    | 0.37836    | 0.37836    |   0.0 |  1.20
Other   |            | 0.0631     |            |       |  0.20

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:      328046.0 ave      328046 max      328046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328046
Ave neighs/atom = 164.02300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.563149238946, Press = -3.53000470258341
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   -8608.6712   -8608.6712   -8673.4738   -8673.4738    250.79287    250.79287    23578.482    23578.482    5399.8778    5399.8778 
   21000   -8608.9969   -8608.9969   -8673.6978   -8673.6978    250.39906    250.39906    23608.642    23608.642    2313.1544    2313.1544 
Loop time of 31.3051 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.760 ns/day, 8.696 hours/ns, 31.944 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    | 30.736     | 30.736     | 30.736     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12646    | 0.12646    | 0.12646    |   0.0 |  0.40
Output  | 0.00015733 | 0.00015733 | 0.00015733 |   0.0 |  0.00
Modify  | 0.37818    | 0.37818    | 0.37818    |   0.0 |  1.21
Other   |            | 0.06426    |            |       |  0.21

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:      328776.0 ave      328776 max      328776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328776
Ave neighs/atom = 164.38800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.662746524944, Press = 0.501755409961834
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   -8608.9969   -8608.9969   -8673.6978   -8673.6978    250.39906    250.39906    23608.642    23608.642    2313.1544    2313.1544 
   22000   -8606.6079   -8606.6079    -8674.352    -8674.352    262.17647    262.17647    23625.161    23625.161    1279.2664    1279.2664 
Loop time of 31.737 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.722 ns/day, 8.816 hours/ns, 31.509 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    | 31.166     | 31.166     | 31.166     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12633    | 0.12633    | 0.12633    |   0.0 |  0.40
Output  | 0.00015967 | 0.00015967 | 0.00015967 |   0.0 |  0.00
Modify  | 0.38095    | 0.38095    | 0.38095    |   0.0 |  1.20
Other   |            | 0.06354    |            |       |  0.20

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:      328196.0 ave      328196 max      328196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328196
Ave neighs/atom = 164.09800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.653874584537, Press = 4.62100510385407
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   -8606.6079   -8606.6079    -8674.352    -8674.352    262.17647    262.17647    23625.161    23625.161    1279.2664    1279.2664 
   23000   -8608.5799   -8608.5799   -8675.0018   -8675.0018    257.05967    257.05967    23640.109    23640.109   -2192.9945   -2192.9945 
Loop time of 32.4896 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.659 ns/day, 9.025 hours/ns, 30.779 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.9       | 31.9       | 31.9       |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13013    | 0.13013    | 0.13013    |   0.0 |  0.40
Output  | 0.00015428 | 0.00015428 | 0.00015428 |   0.0 |  0.00
Modify  | 0.39505    | 0.39505    | 0.39505    |   0.0 |  1.22
Other   |            | 0.06395    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5400.00 ave        5400 max        5400 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:      328070.0 ave      328070 max      328070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328070
Ave neighs/atom = 164.03500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.673222519577, Press = 0.0779306202260499
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   -8608.5799   -8608.5799   -8675.0018   -8675.0018    257.05967    257.05967    23640.109    23640.109   -2192.9945   -2192.9945 
   24000   -8609.6573   -8609.6573   -8674.3358   -8674.3358    250.31259    250.31259    23603.123    23603.123    2170.3287    2170.3287 
Loop time of 31.4753 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.745 ns/day, 8.743 hours/ns, 31.771 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    | 30.904     | 30.904     | 30.904     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12674    | 0.12674    | 0.12674    |   0.0 |  0.40
Output  | 0.00015079 | 0.00015079 | 0.00015079 |   0.0 |  0.00
Modify  | 0.38008    | 0.38008    | 0.38008    |   0.0 |  1.21
Other   |            | 0.064      |            |       |  0.20

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:      327734.0 ave      327734 max      327734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327734
Ave neighs/atom = 163.86700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.811743273134, Press = -2.7526311878132
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   -8609.6573   -8609.6573   -8674.3358   -8674.3358    250.31259    250.31259    23603.123    23603.123    2170.3287    2170.3287 
   25000    -8606.304    -8606.304   -8673.1482   -8673.1482    258.69412    258.69412    23628.915    23628.915    229.17269    229.17269 
Loop time of 31.9227 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.707 ns/day, 8.867 hours/ns, 31.326 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    | 31.35      | 31.35      | 31.35      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12743    | 0.12743    | 0.12743    |   0.0 |  0.40
Output  | 0.00019237 | 0.00019237 | 0.00019237 |   0.0 |  0.00
Modify  | 0.38173    | 0.38173    | 0.38173    |   0.0 |  1.20
Other   |            | 0.06383    |            |       |  0.20

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:      328246.0 ave      328246 max      328246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328246
Ave neighs/atom = 164.12300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.893585617277, Press = -0.175544457836662
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    -8606.304    -8606.304   -8673.1482   -8673.1482    258.69412    258.69412    23628.915    23628.915    229.17269    229.17269 
   26000   -8609.4784   -8609.4784     -8675.14     -8675.14    254.11721    254.11721    23650.028    23650.028   -3518.6254   -3518.6254 
Loop time of 31.6204 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.732 ns/day, 8.783 hours/ns, 31.625 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.049     | 31.049     | 31.049     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12736    | 0.12736    | 0.12736    |   0.0 |  0.40
Output  | 0.00046806 | 0.00046806 | 0.00046806 |   0.0 |  0.00
Modify  | 0.3803     | 0.3803     | 0.3803     |   0.0 |  1.20
Other   |            | 0.06316    |            |       |  0.20

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:      328070.0 ave      328070 max      328070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 328070
Ave neighs/atom = 164.03500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.955354855213, Press = -0.22310315871325
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   -8609.4784   -8609.4784     -8675.14     -8675.14    254.11721    254.11721    23650.028    23650.028   -3518.6254   -3518.6254 
   27000   -8610.2694   -8610.2694   -8673.9192   -8673.9192    246.33143    246.33143    23669.526    23669.526   -3563.9877   -3563.9877 
Loop time of 31.5946 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 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    | 31.019     | 31.019     | 31.019     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12804    | 0.12804    | 0.12804    |   0.0 |  0.41
Output  | 0.0001982  | 0.0001982  | 0.0001982  |   0.0 |  0.00
Modify  | 0.38294    | 0.38294    | 0.38294    |   0.0 |  1.21
Other   |            | 0.06404    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5377.00 ave        5377 max        5377 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:      327562.0 ave      327562 max      327562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327562
Ave neighs/atom = 163.78100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.058672743705, Press = -1.6665218594319
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   -8610.2694   -8610.2694   -8673.9192   -8673.9192    246.33143    246.33143    23669.526    23669.526   -3563.9877   -3563.9877 
   28000   -8605.7391   -8605.7391   -8672.4148   -8672.4148    258.04176    258.04176    23639.157    23639.157   -472.85349   -472.85349 
Loop time of 31.2829 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.762 ns/day, 8.690 hours/ns, 31.966 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    | 30.706     | 30.706     | 30.706     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12757    | 0.12757    | 0.12757    |   0.0 |  0.41
Output  | 0.00015657 | 0.00015657 | 0.00015657 |   0.0 |  0.00
Modify  | 0.38435    | 0.38435    | 0.38435    |   0.0 |  1.23
Other   |            | 0.06445    |            |       |  0.21

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:      327354.0 ave      327354 max      327354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327354
Ave neighs/atom = 163.67700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.099392630525, Press = -1.27982672767603
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   -8605.7391   -8605.7391   -8672.4148   -8672.4148    258.04176    258.04176    23639.157    23639.157   -472.85349   -472.85349 
   29000   -8609.4996   -8609.4996   -8675.8087   -8675.8087    256.62327    256.62327    23636.244    23636.244   -360.52764   -360.52764 
Loop time of 31.3465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.756 ns/day, 8.707 hours/ns, 31.902 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    | 30.783     | 30.783     | 30.783     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12579    | 0.12579    | 0.12579    |   0.0 |  0.40
Output  | 0.00015653 | 0.00015653 | 0.00015653 |   0.0 |  0.00
Modify  | 0.37455    | 0.37455    | 0.37455    |   0.0 |  1.19
Other   |            | 0.06279    |            |       |  0.20

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:      327724.0 ave      327724 max      327724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327724
Ave neighs/atom = 163.86200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23628.9960836868

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0