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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.52000077366829*${_u_distance}
variable latticeconst_converted equal 3.52000077366829*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000077366829
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2367581851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2367581851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2367581851 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_803527979660_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.237    43614.237    4217.4019    4217.4019 
    1000   -17459.195   -17459.195   -17633.892   -17633.892    337.96209    337.96209    44162.393    44162.393   -178.18259   -178.18259 
Loop time of 29.6338 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.916 ns/day, 8.232 hours/ns, 33.745 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.217     | 29.217     | 29.217     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0676     | 0.0676     | 0.0676     |   0.0 |  0.23
Output  | 0.00031546 | 0.00031546 | 0.00031546 |   0.0 |  0.00
Modify  | 0.2999     | 0.2999     | 0.2999     |   0.0 |  1.01
Other   |            | 0.04859    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17459.195   -17459.195   -17633.892   -17633.892    337.96209    337.96209    44162.393    44162.393   -178.18259   -178.18259 
    2000   -17461.862   -17461.862   -17631.514   -17631.514    328.20356    328.20356    44167.348    44167.348   -426.08973   -426.08973 
Loop time of 30.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.797 ns/day, 8.582 hours/ns, 32.368 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.461     | 30.461     | 30.461     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069605   | 0.069605   | 0.069605   |   0.0 |  0.23
Output  | 0.00014604 | 0.00014604 | 0.00014604 |   0.0 |  0.00
Modify  | 0.31451    | 0.31451    | 0.31451    |   0.0 |  1.02
Other   |            | 0.0498     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715388.0 ave      715388 max      715388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715388
Ave neighs/atom = 178.84700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17461.862   -17461.862   -17631.514   -17631.514    328.20356    328.20356    44167.348    44167.348   -426.08973   -426.08973 
    3000   -17467.074   -17467.074   -17635.515   -17635.515    325.86068    325.86068    44120.817    44120.817    1412.7845    1412.7845 
Loop time of 31.5083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.742 ns/day, 8.752 hours/ns, 31.738 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.054     | 31.054     | 31.054     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071197   | 0.071197   | 0.071197   |   0.0 |  0.23
Output  | 0.00015467 | 0.00015467 | 0.00015467 |   0.0 |  0.00
Modify  | 0.33043    | 0.33043    | 0.33043    |   0.0 |  1.05
Other   |            | 0.05295    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715692.0 ave      715692 max      715692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715692
Ave neighs/atom = 178.92300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17467.074   -17467.074   -17635.515   -17635.515    325.86068    325.86068    44120.817    44120.817    1412.7845    1412.7845 
    4000   -17458.984   -17458.984   -17633.581   -17633.581    337.76948    337.76948    44147.838    44147.838    311.55757    311.55757 
Loop time of 31.7629 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.720 ns/day, 8.823 hours/ns, 31.483 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.288     | 31.288     | 31.288     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079504   | 0.079504   | 0.079504   |   0.0 |  0.25
Output  | 0.00014692 | 0.00014692 | 0.00014692 |   0.0 |  0.00
Modify  | 0.3335     | 0.3335     | 0.3335     |   0.0 |  1.05
Other   |            | 0.06194    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716306.0 ave      716306 max      716306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716306
Ave neighs/atom = 179.07650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17458.984   -17458.984   -17633.581   -17633.581    337.76948    337.76948    44147.838    44147.838    311.55757    311.55757 
    5000   -17468.055   -17468.055   -17637.536   -17637.536    327.87284    327.87284    44162.752    44162.752   -1003.9434   -1003.9434 
Loop time of 31.9032 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.422     | 31.422     | 31.422     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076988   | 0.076988   | 0.076988   |   0.0 |  0.24
Output  | 7.8887e-05 | 7.8887e-05 | 7.8887e-05 |   0.0 |  0.00
Modify  | 0.34443    | 0.34443    | 0.34443    |   0.0 |  1.08
Other   |            | 0.06011    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716158.0 ave      716158 max      716158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716158
Ave neighs/atom = 179.03950
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 = 329.673817352319, Press = -18.319265019048
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17468.055   -17468.055   -17637.536   -17637.536    327.87284    327.87284    44162.752    44162.752   -1003.9434   -1003.9434 
    6000   -17461.288   -17461.288   -17631.151   -17631.151    328.61159    328.61159    44111.302    44111.302    2289.8907    2289.8907 
Loop time of 31.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.710 ns/day, 8.856 hours/ns, 31.366 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.403     | 31.403     | 31.403     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077016   | 0.077016   | 0.077016   |   0.0 |  0.24
Output  | 0.00011856 | 0.00011856 | 0.00011856 |   0.0 |  0.00
Modify  | 0.34505    | 0.34505    | 0.34505    |   0.0 |  1.08
Other   |            | 0.05664    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715848.0 ave      715848 max      715848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715848
Ave neighs/atom = 178.96200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.065586948382, Press = -7.40505006118879
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17461.288   -17461.288   -17631.151   -17631.151    328.61159    328.61159    44111.302    44111.302    2289.8907    2289.8907 
    7000    -17464.11    -17464.11   -17635.321   -17635.321    331.21913    331.21913    44154.229    44154.229   -296.32075   -296.32075 
Loop time of 31.8997 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.708 ns/day, 8.861 hours/ns, 31.348 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    | 31.427     | 31.427     | 31.427     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072933   | 0.072933   | 0.072933   |   0.0 |  0.23
Output  | 7.9889e-05 | 7.9889e-05 | 7.9889e-05 |   0.0 |  0.00
Modify  | 0.34959    | 0.34959    | 0.34959    |   0.0 |  1.10
Other   |            | 0.05026    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      717028.0 ave      717028 max      717028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 717028
Ave neighs/atom = 179.25700
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 = 332.846929071007, Press = 42.5873478829478
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17464.11    -17464.11   -17635.321   -17635.321    331.21913    331.21913    44154.229    44154.229   -296.32075   -296.32075 
    8000   -17464.501   -17464.501   -17634.513   -17634.513    328.90133    328.90133    44186.489    44186.489   -1819.7178   -1819.7178 
Loop time of 31.8234 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.840 hours/ns, 31.423 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    | 31.352     | 31.352     | 31.352     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072689   | 0.072689   | 0.072689   |   0.0 |  0.23
Output  | 0.00011625 | 0.00011625 | 0.00011625 |   0.0 |  0.00
Modify  | 0.34774    | 0.34774    | 0.34774    |   0.0 |  1.09
Other   |            | 0.05113    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716206.0 ave      716206 max      716206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716206
Ave neighs/atom = 179.05150
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 = 333.538411252982, Press = -7.08314510198241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17464.501   -17464.501   -17634.513   -17634.513    328.90133    328.90133    44186.489    44186.489   -1819.7178   -1819.7178 
    9000   -17459.035   -17459.035   -17633.426   -17633.426    337.37066    337.37066    44117.016    44117.016    1912.2028    1912.2028 
Loop time of 31.5648 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.737 ns/day, 8.768 hours/ns, 31.681 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    | 31.099     | 31.099     | 31.099     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073242   | 0.073242   | 0.073242   |   0.0 |  0.23
Output  | 0.00011091 | 0.00011091 | 0.00011091 |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  1.08
Other   |            | 0.0517     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715632.0 ave      715632 max      715632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715632
Ave neighs/atom = 178.90800
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 = 333.714615465916, Press = -2.72842852359963
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17459.035   -17459.035   -17633.426   -17633.426    337.37066    337.37066    44117.016    44117.016    1912.2028    1912.2028 
   10000   -17464.755   -17464.755   -17638.541   -17638.541    336.20164    336.20164      44147.9      44147.9   -190.50773   -190.50773 
Loop time of 31.6635 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.729 ns/day, 8.795 hours/ns, 31.582 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.198     | 31.198     | 31.198     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072029   | 0.072029   | 0.072029   |   0.0 |  0.23
Output  | 8.2751e-05 | 8.2751e-05 | 8.2751e-05 |   0.0 |  0.00
Modify  | 0.34349    | 0.34349    | 0.34349    |   0.0 |  1.08
Other   |            | 0.05011    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716488.0 ave      716488 max      716488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716488
Ave neighs/atom = 179.12200
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 = 333.430746417456, Press = 13.5990604112806
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17464.755   -17464.755   -17638.541   -17638.541    336.20164    336.20164      44147.9      44147.9   -190.50773   -190.50773 
   11000    -17464.85    -17464.85   -17635.878   -17635.878     330.8658     330.8658    44191.291    44191.291   -2168.5511   -2168.5511 
Loop time of 31.6763 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.728 ns/day, 8.799 hours/ns, 31.569 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.206     | 31.206     | 31.206     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071883   | 0.071883   | 0.071883   |   0.0 |  0.23
Output  | 0.00013775 | 0.00013775 | 0.00013775 |   0.0 |  0.00
Modify  | 0.34133    | 0.34133    | 0.34133    |   0.0 |  1.08
Other   |            | 0.05702    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715484.0 ave      715484 max      715484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715484
Ave neighs/atom = 178.87100
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 = 333.36516904349, Press = -5.26436270405946
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17464.85    -17464.85   -17635.878   -17635.878     330.8658     330.8658    44191.291    44191.291   -2168.5511   -2168.5511 
   12000    -17465.56    -17465.56   -17636.626   -17636.626     330.9389     330.9389    44121.673    44121.673    1200.1371    1200.1371 
Loop time of 31.9996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.700 ns/day, 8.889 hours/ns, 31.250 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    | 31.517     | 31.517     | 31.517     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077802   | 0.077802   | 0.077802   |   0.0 |  0.24
Output  | 0.00011345 | 0.00011345 | 0.00011345 |   0.0 |  0.00
Modify  | 0.34719    | 0.34719    | 0.34719    |   0.0 |  1.08
Other   |            | 0.05755    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715388.0 ave      715388 max      715388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715388
Ave neighs/atom = 178.84700
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 = 332.958978559614, Press = -2.76226856705471
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17465.56    -17465.56   -17636.626   -17636.626     330.9389     330.9389    44121.673    44121.673    1200.1371    1200.1371 
   13000   -17466.907   -17466.907   -17638.908   -17638.908    332.74664    332.74664     44136.01     44136.01    215.23995    215.23995 
Loop time of 31.6218 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.732 ns/day, 8.784 hours/ns, 31.624 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.142     | 31.142     | 31.142     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077694   | 0.077694   | 0.077694   |   0.0 |  0.25
Output  | 0.00011544 | 0.00011544 | 0.00011544 |   0.0 |  0.00
Modify  | 0.34456    | 0.34456    | 0.34456    |   0.0 |  1.09
Other   |            | 0.05694    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716226.0 ave      716226 max      716226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716226
Ave neighs/atom = 179.05650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.998284472022, Press = 4.7244695898148
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17466.907   -17466.907   -17638.908   -17638.908    332.74664    332.74664     44136.01     44136.01    215.23995    215.23995 
   14000   -17461.978   -17461.978   -17636.883   -17636.883    338.36604    338.36604    44165.829    44165.829   -892.71134   -892.71134 
Loop time of 31.7862 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.460 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.312     | 31.312     | 31.312     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073821   | 0.073821   | 0.073821   |   0.0 |  0.23
Output  | 0.00011306 | 0.00011306 | 0.00011306 |   0.0 |  0.00
Modify  | 0.34766    | 0.34766    | 0.34766    |   0.0 |  1.09
Other   |            | 0.05231    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715888.0 ave      715888 max      715888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715888
Ave neighs/atom = 178.97200
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 = 332.838429219795, Press = 2.13449137067581
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17461.978   -17461.978   -17636.883   -17636.883    338.36604    338.36604    44165.829    44165.829   -892.71134   -892.71134 
   15000   -17470.677   -17470.677   -17641.325   -17641.325    330.12931    330.12931     44137.45     44137.45   -409.60654   -409.60654 
Loop time of 30.4993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.833 ns/day, 8.472 hours/ns, 32.788 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    | 30.068     | 30.068     | 30.068     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06864    | 0.06864    | 0.06864    |   0.0 |  0.23
Output  | 0.00012941 | 0.00012941 | 0.00012941 |   0.0 |  0.00
Modify  | 0.31587    | 0.31587    | 0.31587    |   0.0 |  1.04
Other   |            | 0.04644    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715702.0 ave      715702 max      715702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715702
Ave neighs/atom = 178.92550
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 = 332.672753670344, Press = -1.49157342602978
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17470.677   -17470.677   -17641.325   -17641.325    330.12931    330.12931     44137.45     44137.45   -409.60654   -409.60654 
   16000   -17464.942   -17464.942   -17635.309   -17635.309    329.58533    329.58533    44126.039    44126.039    1198.1829    1198.1829 
Loop time of 31.8772 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.710 ns/day, 8.855 hours/ns, 31.370 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    | 31.404     | 31.404     | 31.404     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073871   | 0.073871   | 0.073871   |   0.0 |  0.23
Output  | 8.0039e-05 | 8.0039e-05 | 8.0039e-05 |   0.0 |  0.00
Modify  | 0.34685    | 0.34685    | 0.34685    |   0.0 |  1.09
Other   |            | 0.05252    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716008.0 ave      716008 max      716008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716008
Ave neighs/atom = 179.00200
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 = 332.681886985284, Press = 1.2201891769175
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17464.942   -17464.942   -17635.309   -17635.309    329.58533    329.58533    44126.039    44126.039    1198.1829    1198.1829 
   17000   -17455.467   -17455.467   -17631.337   -17631.337    340.23244    340.23244    44162.529    44162.529   -74.969134   -74.969134 
Loop time of 31.8184 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.838 hours/ns, 31.428 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.35      | 31.35      | 31.35      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072316   | 0.072316   | 0.072316   |   0.0 |  0.23
Output  | 0.00011796 | 0.00011796 | 0.00011796 |   0.0 |  0.00
Modify  | 0.34585    | 0.34585    | 0.34585    |   0.0 |  1.09
Other   |            | 0.05039    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716390.0 ave      716390 max      716390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716390
Ave neighs/atom = 179.09750
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 = 332.792319131813, Press = 0.181015603890788
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17455.467   -17455.467   -17631.337   -17631.337    340.23244    340.23244    44162.529    44162.529   -74.969134   -74.969134 
   18000    -17464.74    -17464.74   -17639.296   -17639.296    337.69045    337.69045    44134.242    44134.242    424.64405    424.64405 
Loop time of 31.3114 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.698 hours/ns, 31.937 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    | 30.851     | 30.851     | 30.851     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072761   | 0.072761   | 0.072761   |   0.0 |  0.23
Output  | 7.9976e-05 | 7.9976e-05 | 7.9976e-05 |   0.0 |  0.00
Modify  | 0.33722    | 0.33722    | 0.33722    |   0.0 |  1.08
Other   |            | 0.0504     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716262.0 ave      716262 max      716262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716262
Ave neighs/atom = 179.06550
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 = 332.891626545053, Press = 2.29139144298117
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -17464.74    -17464.74   -17639.296   -17639.296    337.69045    337.69045    44134.242    44134.242    424.64405    424.64405 
   19000   -17458.521   -17458.521    -17630.82    -17630.82    333.32427    333.32427    44192.917    44192.917   -1667.0209   -1667.0209 
Loop time of 30.3682 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.436 hours/ns, 32.929 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    | 29.94      | 29.94      | 29.94      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067415   | 0.067415   | 0.067415   |   0.0 |  0.22
Output  | 0.00010412 | 0.00010412 | 0.00010412 |   0.0 |  0.00
Modify  | 0.31346    | 0.31346    | 0.31346    |   0.0 |  1.03
Other   |            | 0.04741    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715996.0 ave      715996 max      715996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715996
Ave neighs/atom = 178.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.042149521506, Press = 0.290478987911617
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17458.521   -17458.521    -17630.82    -17630.82    333.32427    333.32427    44192.917    44192.917   -1667.0209   -1667.0209 
   20000   -17465.544   -17465.544   -17634.221   -17634.221    326.31596    326.31596    44131.634    44131.634    1015.3535    1015.3535 
Loop time of 29.6937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.910 ns/day, 8.248 hours/ns, 33.677 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    | 29.291     | 29.291     | 29.291     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064677   | 0.064677   | 0.064677   |   0.0 |  0.22
Output  | 7.6987e-05 | 7.6987e-05 | 7.6987e-05 |   0.0 |  0.00
Modify  | 0.29539    | 0.29539    | 0.29539    |   0.0 |  0.99
Other   |            | 0.0429     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715572.0 ave      715572 max      715572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715572
Ave neighs/atom = 178.89300
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 = 333.091247733003, Press = -3.30700907516851
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17465.544   -17465.544   -17634.221   -17634.221    326.31596    326.31596    44131.634    44131.634    1015.3535    1015.3535 
   21000   -17459.875   -17459.875   -17632.823   -17632.823    334.57982    334.57982    44110.899    44110.899    2231.5306    2231.5306 
Loop time of 30.5858 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.695 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    | 30.156     | 30.156     | 30.156     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067689   | 0.067689   | 0.067689   |   0.0 |  0.22
Output  | 0.00011491 | 0.00011491 | 0.00011491 |   0.0 |  0.00
Modify  | 0.31553    | 0.31553    | 0.31553    |   0.0 |  1.03
Other   |            | 0.04626    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716028.0 ave      716028 max      716028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716028
Ave neighs/atom = 179.00700
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 = 333.16508694543, Press = 2.55611339005464
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17459.875   -17459.875   -17632.823   -17632.823    334.57982    334.57982    44110.899    44110.899    2231.5306    2231.5306 
   22000   -17462.288   -17462.288    -17636.38    -17636.38    336.79286    336.79286    44182.987    44182.987   -1705.1804   -1705.1804 
Loop time of 30.8786 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.798 ns/day, 8.577 hours/ns, 32.385 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    | 30.436     | 30.436     | 30.436     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069252   | 0.069252   | 0.069252   |   0.0 |  0.22
Output  | 7.6966e-05 | 7.6966e-05 | 7.6966e-05 |   0.0 |  0.00
Modify  | 0.3259     | 0.3259     | 0.3259     |   0.0 |  1.06
Other   |            | 0.04719    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716744.0 ave      716744 max      716744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716744
Ave neighs/atom = 179.18600
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 = 333.085212122561, Press = 2.69076391186288
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17462.288   -17462.288    -17636.38    -17636.38    336.79286    336.79286    44182.987    44182.987   -1705.1804   -1705.1804 
   23000   -17465.696   -17465.696   -17634.325   -17634.325    326.22264    326.22264    44168.491    44168.491   -885.59532   -885.59532 
Loop time of 31.8208 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.839 hours/ns, 31.426 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    | 31.332     | 31.332     | 31.332     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083009   | 0.083009   | 0.083009   |   0.0 |  0.26
Output  | 0.0001137  | 0.0001137  | 0.0001137  |   0.0 |  0.00
Modify  | 0.34477    | 0.34477    | 0.34477    |   0.0 |  1.08
Other   |            | 0.06069    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715418.0 ave      715418 max      715418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715418
Ave neighs/atom = 178.85450
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 = 333.011291454018, Press = -3.99544534532239
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17465.696   -17465.696   -17634.325   -17634.325    326.22264    326.22264    44168.491    44168.491   -885.59532   -885.59532 
   24000   -17460.762   -17460.762   -17634.925   -17634.925    336.93103    336.93103    44086.131    44086.131    3311.6522    3311.6522 
Loop time of 30.4871 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 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    | 30.062     | 30.062     | 30.062     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068029   | 0.068029   | 0.068029   |   0.0 |  0.22
Output  | 0.00010525 | 0.00010525 | 0.00010525 |   0.0 |  0.00
Modify  | 0.31005    | 0.31005    | 0.31005    |   0.0 |  1.02
Other   |            | 0.04653    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715682.0 ave      715682 max      715682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715682
Ave neighs/atom = 178.92050
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 = 332.924635117307, Press = 0.8979329047515
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17460.762   -17460.762   -17634.925   -17634.925    336.93103    336.93103    44086.131    44086.131    3311.6522    3311.6522 
   25000   -17464.068   -17464.068   -17634.779   -17634.779    330.25126    330.25126    44162.573    44162.573   -742.90353   -742.90353 
Loop time of 31.0659 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.781 ns/day, 8.629 hours/ns, 32.190 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    | 30.614     | 30.614     | 30.614     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071636   | 0.071636   | 0.071636   |   0.0 |  0.23
Output  | 0.00011594 | 0.00011594 | 0.00011594 |   0.0 |  0.00
Modify  | 0.32927    | 0.32927    | 0.32927    |   0.0 |  1.06
Other   |            | 0.05056    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716758.0 ave      716758 max      716758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716758
Ave neighs/atom = 179.18950
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 = 332.896541168518, Press = 2.07097392073365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17464.068   -17464.068   -17634.779   -17634.779    330.25126    330.25126    44162.573    44162.573   -742.90353   -742.90353 
   26000   -17458.888   -17458.888   -17636.908   -17636.908    344.39197    344.39197    44166.457    44166.457   -1111.0026   -1111.0026 
Loop time of 31.6282 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.732 ns/day, 8.786 hours/ns, 31.617 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    | 31.158     | 31.158     | 31.158     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075435   | 0.075435   | 0.075435   |   0.0 |  0.24
Output  | 9.1146e-05 | 9.1146e-05 | 9.1146e-05 |   0.0 |  0.00
Modify  | 0.3396     | 0.3396     | 0.3396     |   0.0 |  1.07
Other   |            | 0.05485    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      715832.0 ave      715832 max      715832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715832
Ave neighs/atom = 178.95800
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 = 332.898964451358, Press = -1.06272114103971
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17458.888   -17458.888   -17636.908   -17636.908    344.39197    344.39197    44166.457    44166.457   -1111.0026   -1111.0026 
   27000   -17465.423   -17465.423   -17637.146   -17637.146    332.21007    332.21007    44129.759    44129.759    731.55059    731.55059 
Loop time of 31.3287 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.758 ns/day, 8.702 hours/ns, 31.920 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    | 30.891     | 30.891     | 30.891     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067531   | 0.067531   | 0.067531   |   0.0 |  0.22
Output  | 0.00010627 | 0.00010627 | 0.00010627 |   0.0 |  0.00
Modify  | 0.3226     | 0.3226     | 0.3226     |   0.0 |  1.03
Other   |            | 0.04767    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      716018.0 ave      716018 max      716018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716018
Ave neighs/atom = 179.00450
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
44148.6806196656

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0