# 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 2.85487599670887*${_u_distance}
variable latticeconst_converted equal 2.85487599670887*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85487599670887
Lattice spacing in x,y,z = 2.8548760 2.8548760 2.8548760
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 (28.548760 28.548760 28.548760)
  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 (28.548760 28.548760 28.548760)
  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_Wen_2021_FeH__MO_634187028437_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 23268.1442449223    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*1*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23268.1442449223*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23268.1442449223 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_634187028437_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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7944.7136   -7944.7136   -8030.7966   -8030.7966       333.15       333.15    23268.144    23268.144    3951.5813    3951.5813 
    1000   -7853.9052   -7853.9052    -7933.226    -7933.226    306.97963    306.97963    23425.152    23425.152   -1420.3163   -1420.3163 
Loop time of 12.6498 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.830 ns/day, 3.514 hours/ns, 79.053 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    | 12.405     | 12.405     | 12.405     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048163   | 0.048163   | 0.048163   |   0.0 |  0.38
Output  | 0.00021506 | 0.00021506 | 0.00021506 |   0.0 |  0.00
Modify  | 0.1653     | 0.1653     | 0.1653     |   0.0 |  1.31
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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7853.9052   -7853.9052    -7933.226    -7933.226    306.97963    306.97963    23425.152    23425.152   -1420.3163   -1420.3163 
    2000   -7853.6981   -7853.6981   -7940.3573   -7940.3573    335.38034    335.38034    23387.159    23387.159    692.69765    692.69765 
Loop time of 12.3157 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.015 ns/day, 3.421 hours/ns, 81.197 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.093     | 12.093     | 12.093     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043661   | 0.043661   | 0.043661   |   0.0 |  0.35
Output  | 0.00011644 | 0.00011644 | 0.00011644 |   0.0 |  0.00
Modify  | 0.15141    | 0.15141    | 0.15141    |   0.0 |  1.23
Other   |            | 0.0272     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5423.00 ave        5423 max        5423 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:      278484.0 ave      278484 max      278484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278484
Ave neighs/atom = 139.24200
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7853.6981   -7853.6981   -7940.3573   -7940.3573    335.38034    335.38034    23387.159    23387.159    692.69765    692.69765 
    3000    -7854.458    -7854.458   -7939.5925   -7939.5925    329.47938    329.47938    23407.151    23407.151   -594.56237   -594.56237 
Loop time of 12.4901 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.917 ns/day, 3.469 hours/ns, 80.064 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    | 12.261     | 12.261     | 12.261     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045601   | 0.045601   | 0.045601   |   0.0 |  0.37
Output  | 0.00012477 | 0.00012477 | 0.00012477 |   0.0 |  0.00
Modify  | 0.15512    | 0.15512    | 0.15512    |   0.0 |  1.24
Other   |            | 0.0281     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 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:      277788.0 ave      277788 max      277788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277788
Ave neighs/atom = 138.89400
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7854.458    -7854.458   -7939.5925   -7939.5925    329.47938    329.47938    23407.151    23407.151   -594.56237   -594.56237 
    4000   -7853.3242   -7853.3242   -7940.9464   -7940.9464    339.10665    339.10665    23401.134    23401.134    98.776683    98.776683 
Loop time of 12.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.924 ns/day, 3.466 hours/ns, 80.141 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    | 12.255     | 12.255     | 12.255     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044048   | 0.044048   | 0.044048   |   0.0 |  0.35
Output  | 0.0001146  | 0.0001146  | 0.0001146  |   0.0 |  0.00
Modify  | 0.15371    | 0.15371    | 0.15371    |   0.0 |  1.23
Other   |            | 0.02535    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 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:      278048.0 ave      278048 max      278048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278048
Ave neighs/atom = 139.02400
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7853.3242   -7853.3242   -7940.9464   -7940.9464    339.10665    339.10665    23401.134    23401.134    98.776683    98.776683 
    5000   -7854.8382   -7854.8382   -7940.7883   -7940.7883    332.63572    332.63572    23417.456    23417.456   -846.39975   -846.39975 
Loop time of 12.4263 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.953 ns/day, 3.452 hours/ns, 80.474 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    | 12.202     | 12.202     | 12.202     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044197   | 0.044197   | 0.044197   |   0.0 |  0.36
Output  | 0.00021615 | 0.00021615 | 0.00021615 |   0.0 |  0.00
Modify  | 0.15375    | 0.15375    | 0.15375    |   0.0 |  1.24
Other   |            | 0.0262     |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 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:      277780.0 ave      277780 max      277780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277780
Ave neighs/atom = 138.89000
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 = 333.666112141729, Press = -181.752088263367
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7854.8382   -7854.8382   -7940.7883   -7940.7883    332.63572    332.63572    23417.456    23417.456   -846.39975   -846.39975 
    6000   -7852.3591   -7852.3591   -7939.7909   -7939.7909    338.36973    338.36973    23413.956    23413.956   -822.25082   -822.25082 
Loop time of 12.3799 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.979 ns/day, 3.439 hours/ns, 80.776 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    | 12.149     | 12.149     | 12.149     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04445    | 0.04445    | 0.04445    |   0.0 |  0.36
Output  | 9.2223e-05 | 9.2223e-05 | 9.2223e-05 |   0.0 |  0.00
Modify  | 0.15869    | 0.15869    | 0.15869    |   0.0 |  1.28
Other   |            | 0.02721    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 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:      277326.0 ave      277326 max      277326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277326
Ave neighs/atom = 138.66300
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 = 332.59287111098, Press = 15.8179776375594
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7852.3591   -7852.3591   -7939.7909   -7939.7909    338.36973    338.36973    23413.956    23413.956   -822.25082   -822.25082 
    7000   -7855.7594   -7855.7594   -7940.3375   -7940.3375    327.32613    327.32613    23387.154    23387.154    1228.5059    1228.5059 
Loop time of 12.2683 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.043 ns/day, 3.408 hours/ns, 81.511 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    | 12.044     | 12.044     | 12.044     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043313   | 0.043313   | 0.043313   |   0.0 |  0.35
Output  | 0.00010237 | 0.00010237 | 0.00010237 |   0.0 |  0.00
Modify  | 0.15517    | 0.15517    | 0.15517    |   0.0 |  1.26
Other   |            | 0.02553    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      277988.0 ave      277988 max      277988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277988
Ave neighs/atom = 138.99400
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 = 331.753395021541, Press = -18.1728212398314
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7855.7594   -7855.7594   -7940.3375   -7940.3375    327.32613    327.32613    23387.154    23387.154    1228.5059    1228.5059 
    8000   -7853.7505   -7853.7505   -7939.8062   -7939.8062    333.04447    333.04447    23429.013    23429.013   -1664.3761   -1664.3761 
Loop time of 12.1546 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.108 ns/day, 3.376 hours/ns, 82.273 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    | 11.937     | 11.937     | 11.937     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042215   | 0.042215   | 0.042215   |   0.0 |  0.35
Output  | 0.00011398 | 0.00011398 | 0.00011398 |   0.0 |  0.00
Modify  | 0.15125    | 0.15125    | 0.15125    |   0.0 |  1.24
Other   |            | 0.02443    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      277848.0 ave      277848 max      277848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277848
Ave neighs/atom = 138.92400
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 = 332.301881699303, Press = 13.7330421554784
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7853.7505   -7853.7505   -7939.8062   -7939.8062    333.04447    333.04447    23429.013    23429.013   -1664.3761   -1664.3761 
    9000   -7855.3514   -7855.3514   -7941.8964   -7941.8964    334.93831    334.93831    23367.894    23367.894    2434.2808    2434.2808 
Loop time of 12.1303 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.123 ns/day, 3.370 hours/ns, 82.438 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    | 11.911     | 11.911     | 11.911     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042414   | 0.042414   | 0.042414   |   0.0 |  0.35
Output  | 8.3971e-05 | 8.3971e-05 | 8.3971e-05 |   0.0 |  0.00
Modify  | 0.15213    | 0.15213    | 0.15213    |   0.0 |  1.25
Other   |            | 0.02462    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 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:      277858.0 ave      277858 max      277858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277858
Ave neighs/atom = 138.92900
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 = 332.246888849274, Press = 0.492710498310046
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7855.3514   -7855.3514   -7941.8964   -7941.8964    334.93831    334.93831    23367.894    23367.894    2434.2808    2434.2808 
   10000   -7852.5494   -7852.5494   -7938.8646   -7938.8646    334.04877    334.04877    23460.445    23460.445   -3723.3724   -3723.3724 
Loop time of 12.247 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.055 ns/day, 3.402 hours/ns, 81.653 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    | 12.025     | 12.025     | 12.025     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042741   | 0.042741   | 0.042741   |   0.0 |  0.35
Output  | 9.0001e-05 | 9.0001e-05 | 9.0001e-05 |   0.0 |  0.00
Modify  | 0.1539     | 0.1539     | 0.1539     |   0.0 |  1.26
Other   |            | 0.02509    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 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:      277712.0 ave      277712 max      277712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277712
Ave neighs/atom = 138.85600
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 = 332.159783678616, Press = -10.5916978920486
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7852.5494   -7852.5494   -7938.8646   -7938.8646    334.04877    334.04877    23460.445    23460.445   -3723.3724   -3723.3724 
   11000   -7857.1221   -7857.1221   -7942.1083   -7942.1083    328.90555    328.90555    23364.312    23364.312    2798.5889    2798.5889 
Loop time of 12.2996 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.025 ns/day, 3.417 hours/ns, 81.303 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.075     | 12.075     | 12.075     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04311    | 0.04311    | 0.04311    |   0.0 |  0.35
Output  | 5.473e-05  | 5.473e-05  | 5.473e-05  |   0.0 |  0.00
Modify  | 0.15576    | 0.15576    | 0.15576    |   0.0 |  1.27
Other   |            | 0.02525    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 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:      277304.0 ave      277304 max      277304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277304
Ave neighs/atom = 138.65200
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 = 332.010667480146, Press = 15.6370778024867
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7857.1221   -7857.1221   -7942.1083   -7942.1083    328.90555    328.90555    23364.312    23364.312    2798.5889    2798.5889 
   12000   -7852.0906   -7852.0906    -7940.773    -7940.773    343.20992    343.20992     23404.92     23404.92    132.17818    132.17818 
Loop time of 12.4742 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.926 ns/day, 3.465 hours/ns, 80.165 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    | 12.244     | 12.244     | 12.244     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044164   | 0.044164   | 0.044164   |   0.0 |  0.35
Output  | 0.00010298 | 0.00010298 | 0.00010298 |   0.0 |  0.00
Modify  | 0.16014    | 0.16014    | 0.16014    |   0.0 |  1.28
Other   |            | 0.02615    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 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:      278172.0 ave      278172 max      278172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278172
Ave neighs/atom = 139.08600
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 = 332.042109310572, Press = -5.46457312370638
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7852.0906   -7852.0906    -7940.773    -7940.773    343.20992    343.20992     23404.92     23404.92    132.17818    132.17818 
   13000   -7856.1326   -7856.1326   -7938.8186   -7938.8186    320.00313    320.00313    23400.361    23400.361    278.66377    278.66377 
Loop time of 12.6456 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.832 ns/day, 3.513 hours/ns, 79.079 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    | 12.41      | 12.41      | 12.41      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045159   | 0.045159   | 0.045159   |   0.0 |  0.36
Output  | 6.9302e-05 | 6.9302e-05 | 6.9302e-05 |   0.0 |  0.00
Modify  | 0.16401    | 0.16401    | 0.16401    |   0.0 |  1.30
Other   |            | 0.0264     |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 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:      277718.0 ave      277718 max      277718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277718
Ave neighs/atom = 138.85900
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 = 332.282073062737, Press = 3.2781493966453
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7856.1326   -7856.1326   -7938.8186   -7938.8186    320.00313    320.00313    23400.361    23400.361    278.66377    278.66377 
   14000   -7848.1082   -7848.1082   -7933.7625   -7933.7625    331.49075    331.49075    23403.378    23403.378    581.00825    581.00825 
Loop time of 12.4334 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.949 ns/day, 3.454 hours/ns, 80.429 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    | 12.203     | 12.203     | 12.203     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043694   | 0.043694   | 0.043694   |   0.0 |  0.35
Output  | 8.1357e-05 | 8.1357e-05 | 8.1357e-05 |   0.0 |  0.00
Modify  | 0.16016    | 0.16016    | 0.16016    |   0.0 |  1.29
Other   |            | 0.0264     |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5420.00 ave        5420 max        5420 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:      277748.0 ave      277748 max      277748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277748
Ave neighs/atom = 138.87400
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 = 332.52040190319, Press = -3.65524313651628
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7848.1082   -7848.1082   -7933.7625   -7933.7625    331.49075    331.49075    23403.378    23403.378    581.00825    581.00825 
   15000    -7856.766    -7856.766   -7940.3028   -7940.3028    323.29584    323.29584    23426.563    23426.563    -1497.082    -1497.082 
Loop time of 12.4074 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.964 ns/day, 3.446 hours/ns, 80.597 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    | 12.179     | 12.179     | 12.179     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04379    | 0.04379    | 0.04379    |   0.0 |  0.35
Output  | 0.00033306 | 0.00033306 | 0.00033306 |   0.0 |  0.00
Modify  | 0.15867    | 0.15867    | 0.15867    |   0.0 |  1.28
Other   |            | 0.02606    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 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:      278258.0 ave      278258 max      278258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278258
Ave neighs/atom = 139.12900
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 = 332.74909188802, Press = 4.77174051920133
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7856.766    -7856.766   -7940.3028   -7940.3028    323.29584    323.29584    23426.563    23426.563    -1497.082    -1497.082 
   16000   -7852.4644   -7852.4644   -7940.8431   -7940.8431    342.03467    342.03467    23362.139    23362.139     2758.016     2758.016 
Loop time of 12.1702 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.099 ns/day, 3.381 hours/ns, 82.168 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    | 11.949     | 11.949     | 11.949     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04235    | 0.04235    | 0.04235    |   0.0 |  0.35
Output  | 8.516e-05  | 8.516e-05  | 8.516e-05  |   0.0 |  0.00
Modify  | 0.15325    | 0.15325    | 0.15325    |   0.0 |  1.26
Other   |            | 0.02516    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 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:      277454.0 ave      277454 max      277454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277454
Ave neighs/atom = 138.72700
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 = 332.76767591383, Press = -3.90675566579239
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7852.4644   -7852.4644   -7940.8431   -7940.8431    342.03467    342.03467    23362.139    23362.139     2758.016     2758.016 
   17000   -7855.1262   -7855.1262   -7940.4405   -7940.4405    330.17538    330.17538    23435.159    23435.159   -1981.2469   -1981.2469 
Loop time of 12.1801 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.094 ns/day, 3.383 hours/ns, 82.101 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    | 11.961     | 11.961     | 11.961     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042468   | 0.042468   | 0.042468   |   0.0 |  0.35
Output  | 9.4572e-05 | 9.4572e-05 | 9.4572e-05 |   0.0 |  0.00
Modify  | 0.15199    | 0.15199    | 0.15199    |   0.0 |  1.25
Other   |            | 0.02467    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 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:      278116.0 ave      278116 max      278116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278116
Ave neighs/atom = 139.05800
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 = 332.954420155515, Press = 0.682519997660612
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7855.1262   -7855.1262   -7940.4405   -7940.4405    330.17538    330.17538    23435.159    23435.159   -1981.2469   -1981.2469 
   18000   -7850.7414   -7850.7414   -7937.0803   -7937.0803    334.14078    334.14078    23377.276    23377.276    2096.8805    2096.8805 
Loop time of 12.0647 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.161 ns/day, 3.351 hours/ns, 82.886 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.848     | 11.848     | 11.848     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041817   | 0.041817   | 0.041817   |   0.0 |  0.35
Output  | 8.4656e-05 | 8.4656e-05 | 8.4656e-05 |   0.0 |  0.00
Modify  | 0.15035    | 0.15035    | 0.15035    |   0.0 |  1.25
Other   |            | 0.02415    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 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:      277628.0 ave      277628 max      277628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277628
Ave neighs/atom = 138.81400
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 = 333.108421747126, Press = -0.659219529333798
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7850.7414   -7850.7414   -7937.0803   -7937.0803    334.14078    334.14078    23377.276    23377.276    2096.8805    2096.8805 
   19000   -7855.2669   -7855.2669   -7941.2043   -7941.2043    332.58652    332.58652    23421.179    23421.179   -1131.6157   -1131.6157 
Loop time of 12.1192 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.129 ns/day, 3.366 hours/ns, 82.514 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    | 11.902     | 11.902     | 11.902     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041907   | 0.041907   | 0.041907   |   0.0 |  0.35
Output  | 8.2429e-05 | 8.2429e-05 | 8.2429e-05 |   0.0 |  0.00
Modify  | 0.15086    | 0.15086    | 0.15086    |   0.0 |  1.24
Other   |            | 0.02412    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 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:      278412.0 ave      278412 max      278412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278412
Ave neighs/atom = 139.20600
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 = 333.123351444113, Press = 1.4868975528358
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7855.2669   -7855.2669   -7941.2043   -7941.2043    332.58652    332.58652    23421.179    23421.179   -1131.6157   -1131.6157 
   20000   -7850.6961   -7850.6961   -7937.6243   -7937.6243    336.42101    336.42101    23404.956    23404.956    494.05406    494.05406 
Loop time of 11.9672 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.220 ns/day, 3.324 hours/ns, 83.561 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    | 11.755     | 11.755     | 11.755     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041178   | 0.041178   | 0.041178   |   0.0 |  0.34
Output  | 8.6454e-05 | 8.6454e-05 | 8.6454e-05 |   0.0 |  0.00
Modify  | 0.1471     | 0.1471     | 0.1471     |   0.0 |  1.23
Other   |            | 0.02349    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 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:      277430.0 ave      277430 max      277430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277430
Ave neighs/atom = 138.71500
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 = 333.234472467256, Press = 1.16965661836353
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7850.6961   -7850.6961   -7937.6243   -7937.6243    336.42101    336.42101    23404.956    23404.956    494.05406    494.05406 
   21000   -7855.8127   -7855.8127   -7941.9383   -7941.9383     333.3152     333.3152    23422.478    23422.478   -1105.3526   -1105.3526 
Loop time of 12.0274 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.184 ns/day, 3.341 hours/ns, 83.143 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    | 11.813     | 11.813     | 11.813     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041918   | 0.041918   | 0.041918   |   0.0 |  0.35
Output  | 5.4238e-05 | 5.4238e-05 | 5.4238e-05 |   0.0 |  0.00
Modify  | 0.14894    | 0.14894    | 0.14894    |   0.0 |  1.24
Other   |            | 0.02394    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5423.00 ave        5423 max        5423 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:      278042.0 ave      278042 max      278042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278042
Ave neighs/atom = 139.02100
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 = 333.22322972275, Press = -0.977682456739756
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7855.8127   -7855.8127   -7941.9383   -7941.9383     333.3152     333.3152    23422.478    23422.478   -1105.3526   -1105.3526 
   22000   -7846.2073   -7846.2073   -7937.0894   -7937.0894    351.72305    351.72305    23387.221    23387.221    1806.6128    1806.6128 
Loop time of 12.103 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.139 ns/day, 3.362 hours/ns, 82.624 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    | 11.887     | 11.887     | 11.887     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041781   | 0.041781   | 0.041781   |   0.0 |  0.35
Output  | 8.0222e-05 | 8.0222e-05 | 8.0222e-05 |   0.0 |  0.00
Modify  | 0.15003    | 0.15003    | 0.15003    |   0.0 |  1.24
Other   |            | 0.02402    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 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:      277596.0 ave      277596 max      277596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277596
Ave neighs/atom = 138.79800
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 = 333.341445780613, Press = -0.552668877089675
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7846.2073   -7846.2073   -7937.0894   -7937.0894    351.72305    351.72305    23387.221    23387.221    1806.6128    1806.6128 
   23000   -7854.4437   -7854.4437   -7938.0403   -7938.0403    323.52733    323.52733    23458.354    23458.354   -3344.5639   -3344.5639 
Loop time of 11.9805 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.212 ns/day, 3.328 hours/ns, 83.469 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    | 11.769     | 11.769     | 11.769     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041086   | 0.041086   | 0.041086   |   0.0 |  0.34
Output  | 5.558e-05  | 5.558e-05  | 5.558e-05  |   0.0 |  0.00
Modify  | 0.14701    | 0.14701    | 0.14701    |   0.0 |  1.23
Other   |            | 0.02305    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 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:      278238.0 ave      278238 max      278238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278238
Ave neighs/atom = 139.11900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.466293197964, Press = -0.209901830982695
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7854.4437   -7854.4437   -7938.0403   -7938.0403    323.52733    323.52733    23458.354    23458.354   -3344.5639   -3344.5639 
   24000   -7848.1235   -7848.1235   -7936.7442   -7936.7442    342.97156    342.97156    23343.901    23343.901    4828.2438    4828.2438 
Loop time of 12.1113 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.134 ns/day, 3.364 hours/ns, 82.567 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    | 11.893     | 11.893     | 11.893     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041987   | 0.041987   | 0.041987   |   0.0 |  0.35
Output  | 5.6297e-05 | 5.6297e-05 | 5.6297e-05 |   0.0 |  0.00
Modify  | 0.15163    | 0.15163    | 0.15163    |   0.0 |  1.25
Other   |            | 0.02451    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 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:      277510.0 ave      277510 max      277510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277510
Ave neighs/atom = 138.75500
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 = 333.514852395702, Press = 4.71336766496248
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7848.1235   -7848.1235   -7936.7442   -7936.7442    342.97156    342.97156    23343.901    23343.901    4828.2438    4828.2438 
   25000   -7854.5078   -7854.5078   -7938.7752   -7938.7752    326.12379    326.12379    23444.115    23444.115   -2586.7343   -2586.7343 
Loop time of 12.1992 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.082 ns/day, 3.389 hours/ns, 81.973 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    | 11.979     | 11.979     | 11.979     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042664   | 0.042664   | 0.042664   |   0.0 |  0.35
Output  | 8.6882e-05 | 8.6882e-05 | 8.6882e-05 |   0.0 |  0.00
Modify  | 0.15297    | 0.15297    | 0.15297    |   0.0 |  1.25
Other   |            | 0.02476    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      278424.0 ave      278424 max      278424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278424
Ave neighs/atom = 139.21200
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 = 333.625110255411, Press = -2.77597781857678
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7854.5078   -7854.5078   -7938.7752   -7938.7752    326.12379    326.12379    23444.115    23444.115   -2586.7343   -2586.7343 
   26000   -7853.5885   -7853.5885   -7939.8609   -7939.8609    333.88279    333.88279     23380.63     23380.63    1989.0017    1989.0017 
Loop time of 12.1801 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.094 ns/day, 3.383 hours/ns, 82.101 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    | 11.959     | 11.959     | 11.959     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042492   | 0.042492   | 0.042492   |   0.0 |  0.35
Output  | 8.9529e-05 | 8.9529e-05 | 8.9529e-05 |   0.0 |  0.00
Modify  | 0.15331    | 0.15331    | 0.15331    |   0.0 |  1.26
Other   |            | 0.02481    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      277482.0 ave      277482 max      277482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277482
Ave neighs/atom = 138.74100
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 = 333.588734774883, Press = 2.49158651177351
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7853.5885   -7853.5885   -7939.8609   -7939.8609    333.88279    333.88279     23380.63     23380.63    1989.0017    1989.0017 
   27000   -7858.4696   -7858.4696    -7939.709    -7939.709    314.40475    314.40475    23415.494    23415.494   -547.97687   -547.97687 
Loop time of 12.1816 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.093 ns/day, 3.384 hours/ns, 82.091 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    | 11.962     | 11.962     | 11.962     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042401   | 0.042401   | 0.042401   |   0.0 |  0.35
Output  | 5.6227e-05 | 5.6227e-05 | 5.6227e-05 |   0.0 |  0.00
Modify  | 0.15254    | 0.15254    | 0.15254    |   0.0 |  1.25
Other   |            | 0.02468    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5424.00 ave        5424 max        5424 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:      278074.0 ave      278074 max      278074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278074
Ave neighs/atom = 139.03700
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 = 333.484861707208, Press = -0.26867482606478
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7858.4696   -7858.4696    -7939.709    -7939.709    314.40475    314.40475    23415.494    23415.494   -547.97687   -547.97687 
   28000   -7855.7271   -7855.7271     -7943.24     -7943.24    338.68404    338.68404    23395.781    23395.781    686.81875    686.81875 
Loop time of 12.3616 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.989 ns/day, 3.434 hours/ns, 80.896 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    | 12.133     | 12.133     | 12.133     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043673   | 0.043673   | 0.043673   |   0.0 |  0.35
Output  | 5.6393e-05 | 5.6393e-05 | 5.6393e-05 |   0.0 |  0.00
Modify  | 0.15876    | 0.15876    | 0.15876    |   0.0 |  1.28
Other   |            | 0.02623    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 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:      277364.0 ave      277364 max      277364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277364
Ave neighs/atom = 138.68200
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 = 333.398562609026, Press = 2.0090901522778
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7855.7271   -7855.7271     -7943.24     -7943.24    338.68404    338.68404    23395.781    23395.781    686.81875    686.81875 
   29000   -7849.4529   -7849.4529   -7937.2411   -7937.2411    339.74925    339.74925    23396.155    23396.155    1017.3631    1017.3631 
Loop time of 12.0886 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.147 ns/day, 3.358 hours/ns, 82.723 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    | 11.871     | 11.871     | 11.871     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04236    | 0.04236    | 0.04236    |   0.0 |  0.35
Output  | 6.6085e-05 | 6.6085e-05 | 6.6085e-05 |   0.0 |  0.00
Modify  | 0.15127    | 0.15127    | 0.15127    |   0.0 |  1.25
Other   |            | 0.02426    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 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:      277476.0 ave      277476 max      277476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277476
Ave neighs/atom = 138.73800
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 = 333.452003707965, Press = -4.24960738042047
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7849.4529   -7849.4529   -7937.2411   -7937.2411    339.74925    339.74925    23396.155    23396.155    1017.3631    1017.3631 
   30000   -7853.9544   -7853.9544    -7939.672    -7939.672    331.73624    331.73624    23431.973    23431.973   -1867.8397   -1867.8397 
Loop time of 12.2601 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.047 ns/day, 3.406 hours/ns, 81.566 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    | 12.035     | 12.035     | 12.035     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043417   | 0.043417   | 0.043417   |   0.0 |  0.35
Output  | 8.0871e-05 | 8.0871e-05 | 8.0871e-05 |   0.0 |  0.00
Modify  | 0.1563     | 0.1563     | 0.1563     |   0.0 |  1.27
Other   |            | 0.02543    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 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:      277782.0 ave      277782 max      277782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277782
Ave neighs/atom = 138.89100
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 = 333.510893315986, Press = 6.15797940585168
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7853.9544   -7853.9544    -7939.672    -7939.672    331.73624    331.73624    23431.973    23431.973   -1867.8397   -1867.8397 
   31000   -7854.9475   -7854.9475   -7942.2506   -7942.2506    337.87218    337.87218    23392.322    23392.322    598.65454    598.65454 
Loop time of 12.0902 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.146 ns/day, 3.358 hours/ns, 82.712 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    | 11.874     | 11.874     | 11.874     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041951   | 0.041951   | 0.041951   |   0.0 |  0.35
Output  | 5.6506e-05 | 5.6506e-05 | 5.6506e-05 |   0.0 |  0.00
Modify  | 0.15039    | 0.15039    | 0.15039    |   0.0 |  1.24
Other   |            | 0.02406    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 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:      277498.0 ave      277498 max      277498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277498
Ave neighs/atom = 138.74900
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 = 333.488283936452, Press = -1.42414921528929
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7854.9475   -7854.9475   -7942.2506   -7942.2506    337.87218    337.87218    23392.322    23392.322    598.65454    598.65454 
   32000    -7852.402    -7852.402   -7942.2141   -7942.2141    347.58195    347.58195    23421.883    23421.883   -1055.7161   -1055.7161 
Loop time of 12.0803 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.152 ns/day, 3.356 hours/ns, 82.779 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.862     | 11.862     | 11.862     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042485   | 0.042485   | 0.042485   |   0.0 |  0.35
Output  | 5.7456e-05 | 5.7456e-05 | 5.7456e-05 |   0.0 |  0.00
Modify  | 0.15092    | 0.15092    | 0.15092    |   0.0 |  1.25
Other   |            | 0.02437    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 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:      277614.0 ave      277614 max      277614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277614
Ave neighs/atom = 138.80700
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 = 333.356001741413, Press = 2.17287870063342
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -7852.402    -7852.402   -7942.2141   -7942.2141    347.58195    347.58195    23421.883    23421.883   -1055.7161   -1055.7161 
   33000   -7855.9762   -7855.9762   -7941.7996   -7941.7996    332.14522    332.14522    23375.537    23375.537    1984.9764    1984.9764 
Loop time of 12.014 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.192 ns/day, 3.337 hours/ns, 83.236 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.799     | 11.799     | 11.799     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041433   | 0.041433   | 0.041433   |   0.0 |  0.34
Output  | 5.404e-05  | 5.404e-05  | 5.404e-05  |   0.0 |  0.00
Modify  | 0.14969    | 0.14969    | 0.14969    |   0.0 |  1.25
Other   |            | 0.02394    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 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:      277278.0 ave      277278 max      277278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277278
Ave neighs/atom = 138.63900
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 = 333.33378212228, Press = -0.607287842130524
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7855.9762   -7855.9762   -7941.7996   -7941.7996    332.14522    332.14522    23375.537    23375.537    1984.9764    1984.9764 
   34000   -7850.5863   -7850.5863   -7935.4835   -7935.4835    328.56085    328.56085    23443.023    23443.023    -2509.088    -2509.088 
Loop time of 11.9492 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.231 ns/day, 3.319 hours/ns, 83.688 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    | 11.738     | 11.738     | 11.738     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041012   | 0.041012   | 0.041012   |   0.0 |  0.34
Output  | 5.4135e-05 | 5.4135e-05 | 5.4135e-05 |   0.0 |  0.00
Modify  | 0.14657    | 0.14657    | 0.14657    |   0.0 |  1.23
Other   |            | 0.0232     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 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:      277708.0 ave      277708 max      277708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277708
Ave neighs/atom = 138.85400
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 = 333.365366917115, Press = 0.492683208517254
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7850.5863   -7850.5863   -7935.4835   -7935.4835    328.56085    328.56085    23443.023    23443.023    -2509.088    -2509.088 
   35000   -7854.9189   -7854.9189   -7939.3294   -7939.3294    326.67727    326.67727     23338.33     23338.33    4469.9698    4469.9698 
Loop time of 12.0513 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.169 ns/day, 3.348 hours/ns, 82.979 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    | 11.834     | 11.834     | 11.834     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042556   | 0.042556   | 0.042556   |   0.0 |  0.35
Output  | 0.00010024 | 0.00010024 | 0.00010024 |   0.0 |  0.00
Modify  | 0.15045    | 0.15045    | 0.15045    |   0.0 |  1.25
Other   |            | 0.02435    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5434.00 ave        5434 max        5434 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:      277602.0 ave      277602 max      277602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277602
Ave neighs/atom = 138.80100
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 = 333.374205404299, Press = 3.02504949989178
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7854.9189   -7854.9189   -7939.3294   -7939.3294    326.67727    326.67727     23338.33     23338.33    4469.9698    4469.9698 
   36000   -7852.6313   -7852.6313   -7938.7163   -7938.7163    333.15762    333.15762    23441.152    23441.152   -2323.5628   -2323.5628 
Loop time of 12.0717 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.157 ns/day, 3.353 hours/ns, 82.838 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    | 11.855     | 11.855     | 11.855     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042247   | 0.042247   | 0.042247   |   0.0 |  0.35
Output  | 8.3802e-05 | 8.3802e-05 | 8.3802e-05 |   0.0 |  0.00
Modify  | 0.1503     | 0.1503     | 0.1503     |   0.0 |  1.25
Other   |            | 0.02412    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      278500.0 ave      278500 max      278500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278500
Ave neighs/atom = 139.25000
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 = 333.324463112965, Press = -1.61612249331331
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7852.6313   -7852.6313   -7938.7163   -7938.7163    333.15762    333.15762    23441.152    23441.152   -2323.5628   -2323.5628 
   37000   -7855.0434   -7855.0434   -7941.0107   -7941.0107    332.70221    332.70221    23389.235    23389.235     988.8414     988.8414 
Loop time of 12.2376 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.060 ns/day, 3.399 hours/ns, 81.716 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    | 12.015     | 12.015     | 12.015     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042966   | 0.042966   | 0.042966   |   0.0 |  0.35
Output  | 8.5976e-05 | 8.5976e-05 | 8.5976e-05 |   0.0 |  0.00
Modify  | 0.15432    | 0.15432    | 0.15432    |   0.0 |  1.26
Other   |            | 0.02497    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 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:      277302.0 ave      277302 max      277302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277302
Ave neighs/atom = 138.65100
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 = 333.264810927737, Press = 1.41836487322515
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7855.0434   -7855.0434   -7941.0107   -7941.0107    332.70221    332.70221    23389.235    23389.235     988.8414     988.8414 
   38000   -7854.3844   -7854.3844   -7940.3798   -7940.3798    332.81108    332.81108    23408.275    23408.275   -365.05859   -365.05859 
Loop time of 12.0887 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.147 ns/day, 3.358 hours/ns, 82.722 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.874     | 11.874     | 11.874     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041774   | 0.041774   | 0.041774   |   0.0 |  0.35
Output  | 5.6168e-05 | 5.6168e-05 | 5.6168e-05 |   0.0 |  0.00
Modify  | 0.14923    | 0.14923    | 0.14923    |   0.0 |  1.23
Other   |            | 0.02395    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 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:      277836.0 ave      277836 max      277836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277836
Ave neighs/atom = 138.91800
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 = 333.342245517461, Press = -0.877439261348897
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -7854.3844   -7854.3844   -7940.3798   -7940.3798    332.81108    332.81108    23408.275    23408.275   -365.05859   -365.05859 
   39000   -7851.8513   -7851.8513   -7941.1386   -7941.1386    345.55115    345.55115    23385.613    23385.613    1257.1304    1257.1304 
Loop time of 12.0133 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.192 ns/day, 3.337 hours/ns, 83.241 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    | 11.795     | 11.795     | 11.795     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047207   | 0.047207   | 0.047207   |   0.0 |  0.39
Output  | 8.4926e-05 | 8.4926e-05 | 8.4926e-05 |   0.0 |  0.00
Modify  | 0.14771    | 0.14771    | 0.14771    |   0.0 |  1.23
Other   |            | 0.02332    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 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:      277628.0 ave      277628 max      277628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277628
Ave neighs/atom = 138.81400
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 = 333.383167953381, Press = 2.3855339302428
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7851.8513   -7851.8513   -7941.1386   -7941.1386    345.55115    345.55115    23385.613    23385.613    1257.1304    1257.1304 
   40000   -7856.2532   -7856.2532   -7940.4944   -7940.4944    326.02221    326.02221    23412.309    23412.309   -838.77229   -838.77229 
Loop time of 12.1077 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.136 ns/day, 3.363 hours/ns, 82.592 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    | 11.891     | 11.891     | 11.891     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041802   | 0.041802   | 0.041802   |   0.0 |  0.35
Output  | 6.1581e-05 | 6.1581e-05 | 6.1581e-05 |   0.0 |  0.00
Modify  | 0.15087    | 0.15087    | 0.15087    |   0.0 |  1.25
Other   |            | 0.02355    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 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:      277828.0 ave      277828 max      277828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277828
Ave neighs/atom = 138.91400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.376149395275, Press = -2.75272113966956
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -7856.2532   -7856.2532   -7940.4944   -7940.4944    326.02221    326.02221    23412.309    23412.309   -838.77229   -838.77229 
   41000   -7851.6493   -7851.6493   -7938.5101   -7938.5101    336.16029    336.16029    23403.277    23403.277    315.73798    315.73798 
Loop time of 12.1584 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.106 ns/day, 3.377 hours/ns, 82.248 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.939     | 11.939     | 11.939     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042769   | 0.042769   | 0.042769   |   0.0 |  0.35
Output  | 5.5276e-05 | 5.5276e-05 | 5.5276e-05 |   0.0 |  0.00
Modify  | 0.15269    | 0.15269    | 0.15269    |   0.0 |  1.26
Other   |            | 0.02424    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 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:      277424.0 ave      277424 max      277424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277424
Ave neighs/atom = 138.71200
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 = 333.343686883674, Press = 4.8593878803046
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -7851.6493   -7851.6493   -7938.5101   -7938.5101    336.16029    336.16029    23403.277    23403.277    315.73798    315.73798 
   42000   -7853.9584   -7853.9584    -7940.595    -7940.595    335.29272    335.29272    23387.017    23387.017    1187.4487    1187.4487 
Loop time of 11.9872 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.208 ns/day, 3.330 hours/ns, 83.422 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    | 11.775     | 11.775     | 11.775     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041513   | 0.041513   | 0.041513   |   0.0 |  0.35
Output  | 8.4867e-05 | 8.4867e-05 | 8.4867e-05 |   0.0 |  0.00
Modify  | 0.14725    | 0.14725    | 0.14725    |   0.0 |  1.23
Other   |            | 0.0231     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 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:      277870.0 ave      277870 max      277870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277870
Ave neighs/atom = 138.93500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23405.1423845782

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0