# 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 2.8667457550764093*${_u_distance}
variable latticeconst_converted equal 2.8667457550764093*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86674575507641
Lattice spacing in x,y,z = 2.8667458 2.8667458 2.8667458
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 (28.667458 28.667458 28.667458)
  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 (28.667458 28.667458 28.667458)
  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_ZhouFosterSills_2018_FeNiCr__MO_036303866285_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 23559.5794763511    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*1*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23559.5794763511*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23559.5794763511 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_036303866285_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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8495.2234   -8495.2234    -8560.635    -8560.635       253.15       253.15    23559.579    23559.579    2965.5399    2965.5399 
    1000   -8429.4292   -8429.4292   -8492.5597   -8492.5597    244.32154    244.32154    23427.593    23427.593    4483.5021    4483.5021 
Loop time of 12.7635 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.769 ns/day, 3.545 hours/ns, 78.349 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    | 12.546     | 12.546     | 12.546     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043188   | 0.043188   | 0.043188   |   0.0 |  0.34
Output  | 0.00033118 | 0.00033118 | 0.00033118 |   0.0 |  0.00
Modify  | 0.14937    | 0.14937    | 0.14937    |   0.0 |  1.17
Other   |            | 0.02458    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8429.4292   -8429.4292   -8492.5597   -8492.5597    244.32154    244.32154    23427.593    23427.593    4483.5021    4483.5021 
    2000   -8427.5617   -8427.5617   -8493.7007   -8493.7007    255.96487    255.96487     23468.57     23468.57     429.3617     429.3617 
Loop time of 12.7134 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.796 ns/day, 3.532 hours/ns, 78.657 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.497     | 12.497     | 12.497     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041765   | 0.041765   | 0.041765   |   0.0 |  0.33
Output  | 0.0001185  | 0.0001185  | 0.0001185  |   0.0 |  0.00
Modify  | 0.14353    | 0.14353    | 0.14353    |   0.0 |  1.13
Other   |            | 0.03097    |            |       |  0.24

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8427.5617   -8427.5617   -8493.7007   -8493.7007    255.96487    255.96487     23468.57     23468.57     429.3617     429.3617 
    3000   -8431.1219   -8431.1219   -8497.5251   -8497.5251    256.98722    256.98722    23480.431    23480.431   -343.29684   -343.29684 
Loop time of 12.542 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.889 ns/day, 3.484 hours/ns, 79.732 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    | 12.337     | 12.337     | 12.337     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041614   | 0.041614   | 0.041614   |   0.0 |  0.33
Output  | 0.00012268 | 0.00012268 | 0.00012268 |   0.0 |  0.00
Modify  | 0.14212    | 0.14212    | 0.14212    |   0.0 |  1.13
Other   |            | 0.02159    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8431.1219   -8431.1219   -8497.5251   -8497.5251    256.98722    256.98722    23480.431    23480.431   -343.29684   -343.29684 
    4000   -8426.9217   -8426.9217   -8494.2361   -8494.2361    260.51335    260.51335    23493.175    23493.175   -1787.3206   -1787.3206 
Loop time of 12.5697 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.874 ns/day, 3.492 hours/ns, 79.556 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    | 12.364     | 12.364     | 12.364     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041505   | 0.041505   | 0.041505   |   0.0 |  0.33
Output  | 0.00012021 | 0.00012021 | 0.00012021 |   0.0 |  0.00
Modify  | 0.14212    | 0.14212    | 0.14212    |   0.0 |  1.13
Other   |            | 0.02167    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8426.9217   -8426.9217   -8494.2361   -8494.2361    260.51335    260.51335    23493.175    23493.175   -1787.3206   -1787.3206 
    5000   -8431.3098   -8431.3098   -8494.9267   -8494.9267    246.20398    246.20398    23466.933    23466.933    391.90658    391.90658 
Loop time of 12.5545 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.882 ns/day, 3.487 hours/ns, 79.653 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    | 12.349     | 12.349     | 12.349     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041336   | 0.041336   | 0.041336   |   0.0 |  0.33
Output  | 0.00017059 | 0.00017059 | 0.00017059 |   0.0 |  0.00
Modify  | 0.14185    | 0.14185    | 0.14185    |   0.0 |  1.13
Other   |            | 0.02212    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 250.090253188478, Press = -47.2458338920746
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8431.3098   -8431.3098   -8494.9267   -8494.9267    246.20398    246.20398    23466.933    23466.933    391.90658    391.90658 
    6000   -8428.3443   -8428.3443   -8492.9678   -8492.9678     250.0998     250.0998    23434.023    23434.023    4114.3675    4114.3675 
Loop time of 12.5673 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.875 ns/day, 3.491 hours/ns, 79.571 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    | 12.359     | 12.359     | 12.359     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04146    | 0.04146    | 0.04146    |   0.0 |  0.33
Output  | 8.747e-05  | 8.747e-05  | 8.747e-05  |   0.0 |  0.00
Modify  | 0.14562    | 0.14562    | 0.14562    |   0.0 |  1.16
Other   |            | 0.0216     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 252.370634546832, Press = -32.3286787589833
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8428.3443   -8428.3443   -8492.9678   -8492.9678     250.0998     250.0998    23434.023    23434.023    4114.3675    4114.3675 
    7000   -8428.9179   -8428.9179   -8493.2197   -8493.2197    248.85454    248.85454    23506.744    23506.744   -3081.5131   -3081.5131 
Loop time of 12.5955 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.860 ns/day, 3.499 hours/ns, 79.393 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    | 12.386     | 12.386     | 12.386     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041566   | 0.041566   | 0.041566   |   0.0 |  0.33
Output  | 9.8114e-05 | 9.8114e-05 | 9.8114e-05 |   0.0 |  0.00
Modify  | 0.14647    | 0.14647    | 0.14647    |   0.0 |  1.16
Other   |            | 0.02186    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 251.475353047362, Press = 2.53726766131791
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8428.9179   -8428.9179   -8493.2197   -8493.2197    248.85454    248.85454    23506.744    23506.744   -3081.5131   -3081.5131 
    8000   -8431.4102   -8431.4102   -8495.2894   -8495.2894    247.21912    247.21912    23458.431    23458.431    1271.8382    1271.8382 
Loop time of 12.587 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.864 ns/day, 3.496 hours/ns, 79.447 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    | 12.379     | 12.379     | 12.379     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041234   | 0.041234   | 0.041234   |   0.0 |  0.33
Output  | 8.8771e-05 | 8.8771e-05 | 8.8771e-05 |   0.0 |  0.00
Modify  | 0.14489    | 0.14489    | 0.14489    |   0.0 |  1.15
Other   |            | 0.02142    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 251.710872383318, Press = -1.88034202701214
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8431.4102   -8431.4102   -8495.2894   -8495.2894    247.21912    247.21912    23458.431    23458.431    1271.8382    1271.8382 
    9000    -8428.564    -8428.564   -8494.8253   -8494.8253    256.43824    256.43824     23456.28     23456.28    684.85408    684.85408 
Loop time of 12.5075 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.908 ns/day, 3.474 hours/ns, 79.952 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    | 12.302     | 12.302     | 12.302     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040837   | 0.040837   | 0.040837   |   0.0 |  0.33
Output  | 8.9698e-05 | 8.9698e-05 | 8.9698e-05 |   0.0 |  0.00
Modify  | 0.14367    | 0.14367    | 0.14367    |   0.0 |  1.15
Other   |            | 0.02119    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 252.171712644065, Press = -1.28801966454078
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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    -8428.564    -8428.564   -8494.8253   -8494.8253    256.43824    256.43824     23456.28     23456.28    684.85408    684.85408 
   10000   -8428.4966   -8428.4966   -8494.4333   -8494.4333    255.18207    255.18207    23466.662    23466.662   -206.78408   -206.78408 
Loop time of 12.6168 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.848 ns/day, 3.505 hours/ns, 79.259 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    | 12.406     | 12.406     | 12.406     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041648   | 0.041648   | 0.041648   |   0.0 |  0.33
Output  | 7.8943e-05 | 7.8943e-05 | 7.8943e-05 |   0.0 |  0.00
Modify  | 0.14709    | 0.14709    | 0.14709    |   0.0 |  1.17
Other   |            | 0.02182    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 252.57605628801, Press = -0.0731460737309542
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8428.4966   -8428.4966   -8494.4333   -8494.4333    255.18207    255.18207    23466.662    23466.662   -206.78408   -206.78408 
   11000   -8427.5956   -8427.5956   -8493.0338   -8493.0338    253.25261    253.25261    23454.015    23454.015    1495.2981    1495.2981 
Loop time of 12.6875 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.810 ns/day, 3.524 hours/ns, 78.818 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    | 12.474     | 12.474     | 12.474     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042061   | 0.042061   | 0.042061   |   0.0 |  0.33
Output  | 9.8348e-05 | 9.8348e-05 | 9.8348e-05 |   0.0 |  0.00
Modify  | 0.1493     | 0.1493     | 0.1493     |   0.0 |  1.18
Other   |            | 0.02241    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 253.096084077945, Press = -7.204501131956
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8427.5956   -8427.5956   -8493.0338   -8493.0338    253.25261    253.25261    23454.015    23454.015    1495.2981    1495.2981 
   12000   -8428.7775   -8428.7775    -8493.649    -8493.649    251.05968    251.05968    23490.044    23490.044    -1907.012    -1907.012 
Loop time of 12.6735 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.817 ns/day, 3.520 hours/ns, 78.905 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    | 12.461     | 12.461     | 12.461     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041929   | 0.041929   | 0.041929   |   0.0 |  0.33
Output  | 8.1449e-05 | 8.1449e-05 | 8.1449e-05 |   0.0 |  0.00
Modify  | 0.14821    | 0.14821    | 0.14821    |   0.0 |  1.17
Other   |            | 0.0221     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 253.102903829975, Press = 3.59719519567823
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8428.7775   -8428.7775    -8493.649    -8493.649    251.05968    251.05968    23490.044    23490.044    -1907.012    -1907.012 
   13000   -8428.2334   -8428.2334   -8495.0138   -8495.0138    258.44695    258.44695    23460.612    23460.612    942.98705    942.98705 
Loop time of 12.7403 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.782 ns/day, 3.539 hours/ns, 78.491 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    | 12.526     | 12.526     | 12.526     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042317   | 0.042317   | 0.042317   |   0.0 |  0.33
Output  | 8.4724e-05 | 8.4724e-05 | 8.4724e-05 |   0.0 |  0.00
Modify  | 0.15001    | 0.15001    | 0.15001    |   0.0 |  1.18
Other   |            | 0.02239    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 253.365090300831, Press = 1.07751559182683
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8428.2334   -8428.2334   -8495.0138   -8495.0138    258.44695    258.44695    23460.612    23460.612    942.98705    942.98705 
   14000   -8430.8559   -8430.8559   -8496.4393   -8496.4393    253.81454    253.81454     23491.31     23491.31    -1670.509    -1670.509 
Loop time of 12.5994 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.857 ns/day, 3.500 hours/ns, 79.369 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    | 12.389     | 12.389     | 12.389     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04154    | 0.04154    | 0.04154    |   0.0 |  0.33
Output  | 8.9962e-05 | 8.9962e-05 | 8.9962e-05 |   0.0 |  0.00
Modify  | 0.14677    | 0.14677    | 0.14677    |   0.0 |  1.16
Other   |            | 0.02179    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 253.222443718556, Press = -1.24129785605588
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8430.8559   -8430.8559   -8496.4393   -8496.4393    253.81454    253.81454     23491.31     23491.31    -1670.509    -1670.509 
   15000   -8429.3653   -8429.3653   -8495.3474   -8495.3474    255.35764    255.35764    23466.601    23466.601    903.83085    903.83085 
Loop time of 12.5078 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.908 ns/day, 3.474 hours/ns, 79.950 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    | 12.301     | 12.301     | 12.301     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041117   | 0.041117   | 0.041117   |   0.0 |  0.33
Output  | 8.9232e-05 | 8.9232e-05 | 8.9232e-05 |   0.0 |  0.00
Modify  | 0.14447    | 0.14447    | 0.14447    |   0.0 |  1.16
Other   |            | 0.02124    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 253.14128091339, Press = -5.87797551996522
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8429.3653   -8429.3653   -8495.3474   -8495.3474    255.35764    255.35764    23466.601    23466.601    903.83085    903.83085 
   16000    -8431.061    -8431.061   -8495.0187   -8495.0187    247.52288    247.52288    23482.663    23482.663   -966.33952   -966.33952 
Loop time of 12.5055 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.909 ns/day, 3.474 hours/ns, 79.965 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    | 12.298     | 12.298     | 12.298     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041095   | 0.041095   | 0.041095   |   0.0 |  0.33
Output  | 8.0578e-05 | 8.0578e-05 | 8.0578e-05 |   0.0 |  0.00
Modify  | 0.14471    | 0.14471    | 0.14471    |   0.0 |  1.16
Other   |            | 0.02138    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.96337780326, Press = -1.69309004230576
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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    -8431.061    -8431.061   -8495.0187   -8495.0187    247.52288    247.52288    23482.663    23482.663   -966.33952   -966.33952 
   17000   -8427.8486   -8427.8486   -8494.1002   -8494.1002    256.40033    256.40033    23451.416    23451.416    2012.5467    2012.5467 
Loop time of 12.5876 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.864 ns/day, 3.497 hours/ns, 79.443 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    | 12.379     | 12.379     | 12.379     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041347   | 0.041347   | 0.041347   |   0.0 |  0.33
Output  | 6.3777e-05 | 6.3777e-05 | 6.3777e-05 |   0.0 |  0.00
Modify  | 0.14576    | 0.14576    | 0.14576    |   0.0 |  1.16
Other   |            | 0.02157    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.881566334041, Press = -6.44045804470408
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8427.8486   -8427.8486   -8494.1002   -8494.1002    256.40033    256.40033    23451.416    23451.416    2012.5467    2012.5467 
   18000   -8431.0923   -8431.0923   -8495.4053   -8495.4053    248.89823    248.89823    23478.431    23478.431   -1094.6782   -1094.6782 
Loop time of 12.6049 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.854 ns/day, 3.501 hours/ns, 79.334 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    | 12.394     | 12.394     | 12.394     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041516   | 0.041516   | 0.041516   |   0.0 |  0.33
Output  | 8.4451e-05 | 8.4451e-05 | 8.4451e-05 |   0.0 |  0.00
Modify  | 0.14717    | 0.14717    | 0.14717    |   0.0 |  1.17
Other   |            | 0.02179    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 252.787947551986, Press = -1.72067886023666
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8431.0923   -8431.0923   -8495.4053   -8495.4053    248.89823    248.89823    23478.431    23478.431   -1094.6782   -1094.6782 
   19000   -8428.0593   -8428.0593   -8492.6875   -8492.6875    250.11793    250.11793    23494.987    23494.987   -2104.2046   -2104.2046 
Loop time of 12.5628 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.877 ns/day, 3.490 hours/ns, 79.600 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    | 12.355     | 12.355     | 12.355     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041268   | 0.041268   | 0.041268   |   0.0 |  0.33
Output  | 9.1541e-05 | 9.1541e-05 | 9.1541e-05 |   0.0 |  0.00
Modify  | 0.14478    | 0.14478    | 0.14478    |   0.0 |  1.15
Other   |            | 0.02135    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 252.843707570969, Press = 0.486421887611531
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8428.0593   -8428.0593   -8492.6875   -8492.6875    250.11793    250.11793    23494.987    23494.987   -2104.2046   -2104.2046 
   20000   -8426.3195   -8426.3195    -8491.612    -8491.612    252.68861    252.68861    23452.438    23452.438    2141.9468    2141.9468 
Loop time of 12.4864 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.920 ns/day, 3.468 hours/ns, 80.087 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    | 12.281     | 12.281     | 12.281     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040844   | 0.040844   | 0.040844   |   0.0 |  0.33
Output  | 8.4955e-05 | 8.4955e-05 | 8.4955e-05 |   0.0 |  0.00
Modify  | 0.14376    | 0.14376    | 0.14376    |   0.0 |  1.15
Other   |            | 0.02122    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 252.826009312909, Press = -2.53423322600833
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8426.3195   -8426.3195    -8491.612    -8491.612    252.68861    252.68861    23452.438    23452.438    2141.9468    2141.9468 
   21000   -8429.2941   -8429.2941   -8494.8476   -8494.8476    253.69901    253.69901    23475.132    23475.132     82.80322     82.80322 
Loop time of 12.5609 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.878 ns/day, 3.489 hours/ns, 79.612 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    | 12.352     | 12.352     | 12.352     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041401   | 0.041401   | 0.041401   |   0.0 |  0.33
Output  | 6.3516e-05 | 6.3516e-05 | 6.3516e-05 |   0.0 |  0.00
Modify  | 0.14541    | 0.14541    | 0.14541    |   0.0 |  1.16
Other   |            | 0.02166    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 252.990158638263, Press = -1.97931996292086
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8429.2941   -8429.2941   -8494.8476   -8494.8476    253.69901    253.69901    23475.132    23475.132     82.80322     82.80322 
   22000   -8427.0062   -8427.0062   -8492.8211   -8492.8211    254.71061    254.71061    23446.928    23446.928     2234.368     2234.368 
Loop time of 12.8153 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.742 ns/day, 3.560 hours/ns, 78.031 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    | 12.598     | 12.598     | 12.598     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042582   | 0.042582   | 0.042582   |   0.0 |  0.33
Output  | 9.0111e-05 | 9.0111e-05 | 9.0111e-05 |   0.0 |  0.00
Modify  | 0.15195    | 0.15195    | 0.15195    |   0.0 |  1.19
Other   |            | 0.0225     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.009794287069, Press = -3.00171029410001
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8427.0062   -8427.0062   -8492.8211   -8492.8211    254.71061    254.71061    23446.928    23446.928     2234.368     2234.368 
   23000   -8430.1558   -8430.1558   -8495.9531   -8495.9531    254.64242    254.64242    23476.869    23476.869   -564.15986   -564.15986 
Loop time of 12.7792 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.761 ns/day, 3.550 hours/ns, 78.252 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    | 12.564     | 12.564     | 12.564     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042035   | 0.042035   | 0.042035   |   0.0 |  0.33
Output  | 8.598e-05  | 8.598e-05  | 8.598e-05  |   0.0 |  0.00
Modify  | 0.15057    | 0.15057    | 0.15057    |   0.0 |  1.18
Other   |            | 0.0224     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 253.156393946907, Press = -0.377751788392821
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8430.1558   -8430.1558   -8495.9531   -8495.9531    254.64242    254.64242    23476.869    23476.869   -564.15986   -564.15986 
   24000   -8426.2512   -8426.2512   -8493.6771   -8493.6771    260.94493    260.94493     23458.94     23458.94    1526.4683    1526.4683 
Loop time of 12.6008 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.857 ns/day, 3.500 hours/ns, 79.360 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    | 12.392     | 12.392     | 12.392     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04079    | 0.04079    | 0.04079    |   0.0 |  0.32
Output  | 9.032e-05  | 9.032e-05  | 9.032e-05  |   0.0 |  0.00
Modify  | 0.1458     | 0.1458     | 0.1458     |   0.0 |  1.16
Other   |            | 0.02222    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.217509515623, Press = -2.76631364768363
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      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   -8426.2512   -8426.2512   -8493.6771   -8493.6771    260.94493    260.94493     23458.94     23458.94    1526.4683    1526.4683 
   25000    -8429.524    -8429.524   -8494.6768   -8494.6768    252.14802    252.14802    23459.393    23459.393    1538.3365    1538.3365 
Loop time of 12.4328 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.949 ns/day, 3.454 hours/ns, 80.432 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    | 12.23      | 12.23      | 12.23      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040216   | 0.040216   | 0.040216   |   0.0 |  0.32
Output  | 8.6981e-05 | 8.6981e-05 | 8.6981e-05 |   0.0 |  0.00
Modify  | 0.14151    | 0.14151    | 0.14151    |   0.0 |  1.14
Other   |            | 0.02072    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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
23472.9004391467

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0