# 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 3.5181212425231942*${_u_distance}
variable latticeconst_converted equal 3.5181212425231942*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51812124252319
Lattice spacing in x,y,z = 3.5181212 3.5181212 3.5181212
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 (35.181212 35.181212 35.181212)
  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 (35.181212 35.181212 35.181212)
  create_atoms CPU = 0.003 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_PanBorovikovMendelev_2108_AgNi__MO_222110751402_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 43544.4095973917    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*1*${_u_distance})
variable      V0_metal equal 43544.4095973917/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43544.4095973917*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43544.4095973917 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_222110751402_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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17411.179   -17411.179   -17542.035   -17542.035       253.15       253.15     43544.41     43544.41    3209.6248    3209.6248 
    1000   -17275.696   -17275.696   -17406.302   -17406.302     252.6657     252.6657    43862.135    43862.135   -719.18987   -719.18987 
Loop time of 110.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.641 hours/ns, 9.066 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    | 109.34     | 109.34     | 109.34     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19715    | 0.19715    | 0.19715    |   0.0 |  0.18
Output  | 0.00026773 | 0.00026773 | 0.00026773 |   0.0 |  0.00
Modify  | 0.66995    | 0.66995    | 0.66995    |   0.0 |  0.61
Other   |            | 0.1002     |            |       |  0.09

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:      992000.0 ave      992000 max      992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248.00000
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17275.696   -17275.696   -17406.302   -17406.302     252.6657     252.6657    43862.135    43862.135   -719.18987   -719.18987 
    2000   -17282.473   -17282.473   -17411.594   -17411.594    249.79383    249.79383    43832.129    43832.129   -6.6613464   -6.6613464 
Loop time of 116.193 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.276 hours/ns, 8.606 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    | 115.19     | 115.19     | 115.19     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20643    | 0.20643    | 0.20643    |   0.0 |  0.18
Output  | 0.00020953 | 0.00020953 | 0.00020953 |   0.0 |  0.00
Modify  | 0.69064    | 0.69064    | 0.69064    |   0.0 |  0.59
Other   |            | 0.1028     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8264.00 ave        8264 max        8264 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:      968504.0 ave      968504 max      968504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968504
Ave neighs/atom = 242.12600
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17282.473   -17282.473   -17411.594   -17411.594    249.79383    249.79383    43832.129    43832.129   -6.6613464   -6.6613464 
    3000   -17282.807   -17282.807   -17412.602   -17412.602    251.09746    251.09746    43796.965    43796.965    1242.2322    1242.2322 
Loop time of 115.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.028 hours/ns, 8.673 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    | 114.31     | 114.31     | 114.31     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20591    | 0.20591    | 0.20591    |   0.0 |  0.18
Output  | 0.00025575 | 0.00025575 | 0.00025575 |   0.0 |  0.00
Modify  | 0.68273    | 0.68273    | 0.68273    |   0.0 |  0.59
Other   |            | 0.1019     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8274.00 ave        8274 max        8274 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:      969566.0 ave      969566 max      969566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969566
Ave neighs/atom = 242.39150
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17282.807   -17282.807   -17412.602   -17412.602    251.09746    251.09746    43796.965    43796.965    1242.2322    1242.2322 
    4000    -17279.48    -17279.48   -17407.542   -17407.542     247.7448     247.7448    43864.953    43864.953   -1021.1284   -1021.1284 
Loop time of 115.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.101 hours/ns, 8.653 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    | 114.57     | 114.57     | 114.57     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20573    | 0.20573    | 0.20573    |   0.0 |  0.18
Output  | 0.00026364 | 0.00026364 | 0.00026364 |   0.0 |  0.00
Modify  | 0.68373    | 0.68373    | 0.68373    |   0.0 |  0.59
Other   |            | 0.102      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8299.00 ave        8299 max        8299 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:      970652.0 ave      970652 max      970652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970652
Ave neighs/atom = 242.66300
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 = 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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17279.48    -17279.48   -17407.542   -17407.542     247.7448     247.7448    43864.953    43864.953   -1021.1284   -1021.1284 
    5000   -17283.778   -17283.778   -17414.308   -17414.308    252.51775    252.51775    43831.941    43831.941   -61.329369   -61.329369 
Loop time of 114.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.781 hours/ns, 8.740 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    | 113.43     | 113.43     | 113.43     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20438    | 0.20438    | 0.20438    |   0.0 |  0.18
Output  | 0.00022007 | 0.00022007 | 0.00022007 |   0.0 |  0.00
Modify  | 0.67904    | 0.67904    | 0.67904    |   0.0 |  0.59
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8274.00 ave        8274 max        8274 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:      968372.0 ave      968372 max      968372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968372
Ave neighs/atom = 242.09300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.065167961479, Press = -330.37397497857
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17283.778   -17283.778   -17414.308   -17414.308    252.51775    252.51775    43831.941    43831.941   -61.329369   -61.329369 
    6000   -17279.684   -17279.684    -17411.11    -17411.11    254.25339    254.25339    43821.943    43821.943    426.75001    426.75001 
Loop time of 114.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.739 hours/ns, 8.752 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    | 113.25     | 113.25     | 113.25     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20512    | 0.20512    | 0.20512    |   0.0 |  0.18
Output  | 0.00022816 | 0.00022816 | 0.00022816 |   0.0 |  0.00
Modify  | 0.70724    | 0.70724    | 0.70724    |   0.0 |  0.62
Other   |            | 0.1011     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8257.00 ave        8257 max        8257 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:      970210.0 ave      970210 max      970210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970210
Ave neighs/atom = 242.55250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.688433674515, Press = 32.8360195634926
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17279.684   -17279.684    -17411.11    -17411.11    254.25339    254.25339    43821.943    43821.943    426.75001    426.75001 
    7000    -17284.44    -17284.44   -17410.801   -17410.801    244.45412    244.45412    43897.434    43897.434   -2545.0427   -2545.0427 
Loop time of 112.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.281 hours/ns, 8.880 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    | 111.61     | 111.61     | 111.61     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20194    | 0.20194    | 0.20194    |   0.0 |  0.18
Output  | 0.00017711 | 0.00017711 | 0.00017711 |   0.0 |  0.00
Modify  | 0.69583    | 0.69583    | 0.69583    |   0.0 |  0.62
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8288.00 ave        8288 max        8288 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:      970046.0 ave      970046 max      970046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970046
Ave neighs/atom = 242.51150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.973259729867, Press = -32.1090372519765
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17284.44    -17284.44   -17410.801   -17410.801    244.45412    244.45412    43897.434    43897.434   -2545.0427   -2545.0427 
    8000   -17281.467   -17281.467   -17409.403   -17409.403    247.49929    247.49929    43792.836    43792.836    1614.5821    1614.5821 
Loop time of 111.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.855 hours/ns, 9.003 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    | 110.09     | 110.09     | 110.09     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19981    | 0.19981    | 0.19981    |   0.0 |  0.18
Output  | 0.00017886 | 0.00017886 | 0.00017886 |   0.0 |  0.00
Modify  | 0.68818    | 0.68818    | 0.68818    |   0.0 |  0.62
Other   |            | 0.09978    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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:      967858.0 ave      967858 max      967858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 967858
Ave neighs/atom = 241.96450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.847467767658, Press = -4.46875046984391
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17281.467   -17281.467   -17409.403   -17409.403    247.49929    247.49929    43792.836    43792.836    1614.5821    1614.5821 
    9000   -17276.654   -17276.654   -17413.994   -17413.994    265.69226    265.69226    43835.561    43835.561   -129.13913   -129.13913 
Loop time of 111.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.079 hours/ns, 8.938 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    | 110.89     | 110.89     | 110.89     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20148    | 0.20148    | 0.20148    |   0.0 |  0.18
Output  | 0.00017617 | 0.00017617 | 0.00017617 |   0.0 |  0.00
Modify  | 0.69019    | 0.69019    | 0.69019    |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8303.00 ave        8303 max        8303 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:      970578.0 ave      970578 max      970578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970578
Ave neighs/atom = 242.64450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.942474004264, Press = -1.71713070705001
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17276.654   -17276.654   -17413.994   -17413.994    265.69226    265.69226    43835.561    43835.561   -129.13913   -129.13913 
   10000    -17282.86    -17282.86   -17410.628   -17410.628     247.1758     247.1758    43863.109    43863.109   -1135.7164   -1135.7164 
Loop time of 113.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.398 hours/ns, 8.847 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    | 112.04     | 112.04     | 112.04     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20092    | 0.20092    | 0.20092    |   0.0 |  0.18
Output  | 0.00017389 | 0.00017389 | 0.00017389 |   0.0 |  0.00
Modify  | 0.69434    | 0.69434    | 0.69434    |   0.0 |  0.61
Other   |            | 0.101      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8269.00 ave        8269 max        8269 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:      969596.0 ave      969596 max      969596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969596
Ave neighs/atom = 242.39900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.173847171191, Press = -0.725597512409288
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17282.86    -17282.86   -17410.628   -17410.628     247.1758     247.1758    43863.109    43863.109   -1135.7164   -1135.7164 
   11000   -17282.313   -17282.313   -17412.742   -17412.742    252.32463    252.32463     43824.57     43824.57    321.86536    321.86536 
Loop time of 112.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.207 hours/ns, 8.901 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.35     | 111.35     | 111.35     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20146    | 0.20146    | 0.20146    |   0.0 |  0.18
Output  | 0.00018095 | 0.00018095 | 0.00018095 |   0.0 |  0.00
Modify  | 0.69224    | 0.69224    | 0.69224    |   0.0 |  0.62
Other   |            | 0.1011     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8311.00 ave        8311 max        8311 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:      968904.0 ave      968904 max      968904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968904
Ave neighs/atom = 242.22600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.072290259527, Press = -6.46814002771954
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17282.313   -17282.313   -17412.742   -17412.742    252.32463    252.32463     43824.57     43824.57    321.86536    321.86536 
   12000   -17285.287   -17285.287   -17416.996   -17416.996    254.79901    254.79901    43796.053    43796.053    1088.8436    1088.8436 
Loop time of 113.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.422 hours/ns, 8.840 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    | 112.12     | 112.12     | 112.12     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20215    | 0.20215    | 0.20215    |   0.0 |  0.18
Output  | 0.00017684 | 0.00017684 | 0.00017684 |   0.0 |  0.00
Modify  | 0.69673    | 0.69673    | 0.69673    |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      969926.0 ave      969926 max      969926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969926
Ave neighs/atom = 242.48150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.77305237619, Press = 5.92339133512813
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17285.287   -17285.287   -17416.996   -17416.996    254.79901    254.79901    43796.053    43796.053    1088.8436    1088.8436 
   13000   -17281.454   -17281.454   -17411.485   -17411.485    251.55289    251.55289     43883.52     43883.52   -1903.1109   -1903.1109 
Loop time of 112.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.186 hours/ns, 8.907 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    | 111.27     | 111.27     | 111.27     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20224    | 0.20224    | 0.20224    |   0.0 |  0.18
Output  | 0.00017615 | 0.00017615 | 0.00017615 |   0.0 |  0.00
Modify  | 0.69222    | 0.69222    | 0.69222    |   0.0 |  0.62
Other   |            | 0.1016     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8311.00 ave        8311 max        8311 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:      970962.0 ave      970962 max      970962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970962
Ave neighs/atom = 242.74050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.758311894684, Press = 0.171198073810111
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17281.454   -17281.454   -17411.485   -17411.485    251.55289    251.55289     43883.52     43883.52   -1903.1109   -1903.1109 
   14000   -17284.365   -17284.365   -17413.431   -17413.431    249.68525    249.68525    43815.981    43815.981     421.0277     421.0277 
Loop time of 112.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.142 hours/ns, 8.920 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    | 111.12     | 111.12     | 111.12     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20147    | 0.20147    | 0.20147    |   0.0 |  0.18
Output  | 0.00018102 | 0.00018102 | 0.00018102 |   0.0 |  0.00
Modify  | 0.69291    | 0.69291    | 0.69291    |   0.0 |  0.62
Other   |            | 0.1006     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 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:      968398.0 ave      968398 max      968398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968398
Ave neighs/atom = 242.09950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.598341689097, Press = -5.74275590413449
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17284.365   -17284.365   -17413.431   -17413.431    249.68525    249.68525    43815.981    43815.981     421.0277     421.0277 
   15000   -17281.246   -17281.246   -17409.929   -17409.929    248.94478    248.94478        43801        43801     1272.521     1272.521 
Loop time of 111.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.949 hours/ns, 8.975 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    | 110.42     | 110.42     | 110.42     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20147    | 0.20147    | 0.20147    |   0.0 |  0.18
Output  | 0.00051808 | 0.00051808 | 0.00051808 |   0.0 |  0.00
Modify  | 0.68991    | 0.68991    | 0.68991    |   0.0 |  0.62
Other   |            | 0.1003     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8313.00 ave        8313 max        8313 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:      970218.0 ave      970218 max      970218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970218
Ave neighs/atom = 242.55450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.683760042182, Press = 1.5486331112919
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17281.246   -17281.246   -17409.929   -17409.929    248.94478    248.94478        43801        43801     1272.521     1272.521 
   16000   -17283.924   -17283.924   -17413.846   -17413.846    251.34186    251.34186    43862.442    43862.442   -1227.6926   -1227.6926 
Loop time of 113.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.562 hours/ns, 8.801 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    | 112.62     | 112.62     | 112.62     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20441    | 0.20441    | 0.20441    |   0.0 |  0.18
Output  | 0.00017722 | 0.00017722 | 0.00017722 |   0.0 |  0.00
Modify  | 0.70125    | 0.70125    | 0.70125    |   0.0 |  0.62
Other   |            | 0.1016     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8327.00 ave        8327 max        8327 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:      970138.0 ave      970138 max      970138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970138
Ave neighs/atom = 242.53450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.686477996288, Press = -0.373842197345753
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17283.924   -17283.924   -17413.846   -17413.846    251.34186    251.34186    43862.442    43862.442   -1227.6926   -1227.6926 
   17000   -17280.284   -17280.284   -17412.372   -17412.372    255.53161    255.53161    43826.487    43826.487    272.16244    272.16244 
Loop time of 111.832 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.064 hours/ns, 8.942 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    | 110.83     | 110.83     | 110.83     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20338    | 0.20338    | 0.20338    |   0.0 |  0.18
Output  | 0.00021897 | 0.00021897 | 0.00021897 |   0.0 |  0.00
Modify  | 0.69282    | 0.69282    | 0.69282    |   0.0 |  0.62
Other   |            | 0.1014     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8293.00 ave        8293 max        8293 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:      968986.0 ave      968986 max      968986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968986
Ave neighs/atom = 242.24650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.632028569899, Press = -4.69259574157013
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17280.284   -17280.284   -17412.372   -17412.372    255.53161    255.53161    43826.487    43826.487    272.16244    272.16244 
   18000   -17283.215   -17283.215   -17412.885   -17412.885    250.85677    250.85677     43752.04     43752.04    3095.7886    3095.7886 
Loop time of 113.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.448 hours/ns, 8.833 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.2      | 112.2      | 112.2      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2041     | 0.2041     | 0.2041     |   0.0 |  0.18
Output  | 0.00017802 | 0.00017802 | 0.00017802 |   0.0 |  0.00
Modify  | 0.70325    | 0.70325    | 0.70325    |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8289.00 ave        8289 max        8289 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:      969782.0 ave      969782 max      969782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969782
Ave neighs/atom = 242.44550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.554614386483, Press = 5.27805553748598
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17283.215   -17283.215   -17412.885   -17412.885    250.85677    250.85677     43752.04     43752.04    3095.7886    3095.7886 
   19000   -17279.796   -17279.796   -17411.056   -17411.056    253.93124    253.93124    43872.683    43872.683   -1616.0422   -1616.0422 
Loop time of 111.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.954 hours/ns, 8.974 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    | 110.44     | 110.44     | 110.44     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20213    | 0.20213    | 0.20213    |   0.0 |  0.18
Output  | 0.00023323 | 0.00023323 | 0.00023323 |   0.0 |  0.00
Modify  | 0.68998    | 0.68998    | 0.68998    |   0.0 |  0.62
Other   |            | 0.1014     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8312.00 ave        8312 max        8312 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:      971512.0 ave      971512 max      971512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 971512
Ave neighs/atom = 242.87800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.633534459301, Press = -0.468266992182243
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17279.796   -17279.796   -17411.056   -17411.056    253.93124    253.93124    43872.683    43872.683   -1616.0422   -1616.0422 
   20000   -17282.254   -17282.254    -17412.21    -17412.21    251.40759    251.40759    43817.819    43817.819    472.68346    472.68346 
Loop time of 113.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.460 hours/ns, 8.829 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    | 112.25     | 112.25     | 112.25     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20385    | 0.20385    | 0.20385    |   0.0 |  0.18
Output  | 0.00018018 | 0.00018018 | 0.00018018 |   0.0 |  0.00
Modify  | 0.69801    | 0.69801    | 0.69801    |   0.0 |  0.62
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8272.00 ave        8272 max        8272 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:      969008.0 ave      969008 max      969008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969008
Ave neighs/atom = 242.25200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.626177863768, Press = -1.65965172696227
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17282.254   -17282.254    -17412.21    -17412.21    251.40759    251.40759    43817.819    43817.819    472.68346    472.68346 
   21000   -17276.268   -17276.268   -17408.127   -17408.127    255.08961    255.08961    43833.775    43833.775    72.687554    72.687554 
Loop time of 111.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.054 hours/ns, 8.945 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    | 110.8      | 110.8      | 110.8      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20297    | 0.20297    | 0.20297    |   0.0 |  0.18
Output  | 0.0002262  | 0.0002262  | 0.0002262  |   0.0 |  0.00
Modify  | 0.69362    | 0.69362    | 0.69362    |   0.0 |  0.62
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8286.00 ave        8286 max        8286 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:      970028.0 ave      970028 max      970028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970028
Ave neighs/atom = 242.50700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.743691376341, Press = -0.113871220071193
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17276.268   -17276.268   -17408.127   -17408.127    255.08961    255.08961    43833.775    43833.775    72.687554    72.687554 
   22000   -17284.456   -17284.456   -17413.438   -17413.438    249.52581    249.52581    43860.441    43860.441   -1255.5504   -1255.5504 
Loop time of 110.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.678 hours/ns, 9.054 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    | 109.46     | 109.46     | 109.46     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20086    | 0.20086    | 0.20086    |   0.0 |  0.18
Output  | 0.00017356 | 0.00017356 | 0.00017356 |   0.0 |  0.00
Modify  | 0.68186    | 0.68186    | 0.68186    |   0.0 |  0.62
Other   |            | 0.09994    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8295.00 ave        8295 max        8295 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:      969718.0 ave      969718 max      969718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969718
Ave neighs/atom = 242.42950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.817148619879, Press = -0.239137534715881
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17284.456   -17284.456   -17413.438   -17413.438    249.52581    249.52581    43860.441    43860.441   -1255.5504   -1255.5504 
   23000    -17278.65    -17278.65   -17410.583   -17410.583    255.23338    255.23338    43816.226    43816.226    763.94973    763.94973 
Loop time of 110.468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.686 hours/ns, 9.052 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    | 109.48     | 109.48     | 109.48     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20109    | 0.20109    | 0.20109    |   0.0 |  0.18
Output  | 0.00022091 | 0.00022091 | 0.00022091 |   0.0 |  0.00
Modify  | 0.6864     | 0.6864     | 0.6864     |   0.0 |  0.62
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8268.00 ave        8268 max        8268 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:      969146.0 ave      969146 max      969146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969146
Ave neighs/atom = 242.28650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.800247477309, Press = -3.76765175571516
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17278.65    -17278.65   -17410.583   -17410.583    255.23338    255.23338    43816.226    43816.226    763.94973    763.94973 
   24000   -17283.778   -17283.778   -17412.453   -17412.453    248.93107    248.93107     43785.68     43785.68    1687.3148    1687.3148 
Loop time of 110.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.812 hours/ns, 9.015 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    | 109.93     | 109.93     | 109.93     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19901    | 0.19901    | 0.19901    |   0.0 |  0.18
Output  | 0.00017703 | 0.00017703 | 0.00017703 |   0.0 |  0.00
Modify  | 0.68869    | 0.68869    | 0.68869    |   0.0 |  0.62
Other   |            | 0.1015     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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:      970218.0 ave      970218 max      970218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970218
Ave neighs/atom = 242.55450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.831295513602, Press = 1.21055154465346
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17283.778   -17283.778   -17412.453   -17412.453    248.93107    248.93107     43785.68     43785.68    1687.3148    1687.3148 
   25000   -17281.283   -17281.283   -17411.432   -17411.432    251.78156    251.78156     43871.68     43871.68   -1563.2811   -1563.2811 
Loop time of 111.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.107 hours/ns, 8.930 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    | 110.98     | 110.98     | 110.98     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20452    | 0.20452    | 0.20452    |   0.0 |  0.18
Output  | 0.00017828 | 0.00017828 | 0.00017828 |   0.0 |  0.00
Modify  | 0.69997    | 0.69997    | 0.69997    |   0.0 |  0.63
Other   |            | 0.1023     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8313.00 ave        8313 max        8313 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:      970772.0 ave      970772 max      970772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970772
Ave neighs/atom = 242.69300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.871445341583, Press = 0.201731920307124
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17281.283   -17281.283   -17411.432   -17411.432    251.78156    251.78156     43871.68     43871.68   -1563.2811   -1563.2811 
   26000   -17282.147   -17282.147   -17409.165   -17409.165    245.72466    245.72466    43821.443    43821.443    402.12603    402.12603 
Loop time of 109.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.786 ns/day, 30.540 hours/ns, 9.095 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    | 108.96     | 108.96     | 108.96     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20054    | 0.20054    | 0.20054    |   0.0 |  0.18
Output  | 0.00023163 | 0.00023163 | 0.00023163 |   0.0 |  0.00
Modify  | 0.68412    | 0.68412    | 0.68412    |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      968808.0 ave      968808 max      968808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968808
Ave neighs/atom = 242.20200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.889553942694, Press = -1.7640269573054
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17282.147   -17282.147   -17409.165   -17409.165    245.72466    245.72466    43821.443    43821.443    402.12603    402.12603 
   27000   -17274.295   -17274.295   -17407.547   -17407.547    257.78426    257.78426    43821.488    43821.488    664.48091    664.48091 
Loop time of 110.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.755 hours/ns, 9.032 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    | 109.72     | 109.72     | 109.72     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20219    | 0.20219    | 0.20219    |   0.0 |  0.18
Output  | 0.00017541 | 0.00017541 | 0.00017541 |   0.0 |  0.00
Modify  | 0.69154    | 0.69154    | 0.69154    |   0.0 |  0.62
Other   |            | 0.1009     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8290.00 ave        8290 max        8290 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:      970016.0 ave      970016 max      970016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970016
Ave neighs/atom = 242.50400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.917303810493, Press = 1.05179819247311
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17274.295   -17274.295   -17407.547   -17407.547    257.78426    257.78426    43821.488    43821.488    664.48091    664.48091 
   28000     -17282.2     -17282.2    -17411.54    -17411.54    250.21845    250.21845    43866.791    43866.791   -1356.2696   -1356.2696 
Loop time of 110.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.656 hours/ns, 9.061 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    | 109.37     | 109.37     | 109.37     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19992    | 0.19992    | 0.19992    |   0.0 |  0.18
Output  | 0.00017749 | 0.00017749 | 0.00017749 |   0.0 |  0.00
Modify  | 0.68788    | 0.68788    | 0.68788    |   0.0 |  0.62
Other   |            | 0.101      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8292.00 ave        8292 max        8292 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:      969822.0 ave      969822 max      969822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969822
Ave neighs/atom = 242.45550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.9919839543, Press = -0.625323363004154
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000     -17282.2     -17282.2    -17411.54    -17411.54    250.21845    250.21845    43866.791    43866.791   -1356.2696   -1356.2696 
   29000    -17276.11    -17276.11   -17408.608   -17408.608    256.32786    256.32786    43821.201    43821.201    703.32415    703.32415 
Loop time of 111.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.838 hours/ns, 9.008 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    | 110.03     | 110.03     | 110.03     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2014     | 0.2014     | 0.2014     |   0.0 |  0.18
Output  | 0.00017914 | 0.00017914 | 0.00017914 |   0.0 |  0.00
Modify  | 0.68827    | 0.68827    | 0.68827    |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 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:      968646.0 ave      968646 max      968646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968646
Ave neighs/atom = 242.16150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.041567549835, Press = -1.22302049776575
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17276.11    -17276.11   -17408.608   -17408.608    256.32786    256.32786    43821.201    43821.201    703.32415    703.32415 
   30000   -17282.055   -17282.055   -17413.104   -17413.104     253.5249     253.5249    43824.471    43824.471     278.7013     278.7013 
Loop time of 112.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.318 hours/ns, 8.870 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    | 111.74     | 111.74     | 111.74     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20445    | 0.20445    | 0.20445    |   0.0 |  0.18
Output  | 0.00022445 | 0.00022445 | 0.00022445 |   0.0 |  0.00
Modify  | 0.70109    | 0.70109    | 0.70109    |   0.0 |  0.62
Other   |            | 0.1015     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8305.00 ave        8305 max        8305 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:      969842.0 ave      969842 max      969842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969842
Ave neighs/atom = 242.46050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.105359925775, Press = 2.22741159901266
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17282.055   -17282.055   -17413.104   -17413.104     253.5249     253.5249    43824.471    43824.471     278.7013     278.7013 
   31000   -17275.674   -17275.674   -17408.103   -17408.103    256.19344    256.19344    43907.201    43907.201   -2605.5874   -2605.5874 
Loop time of 111.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.865 hours/ns, 9.000 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.12     | 110.12     | 110.12     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20172    | 0.20172    | 0.20172    |   0.0 |  0.18
Output  | 0.00017773 | 0.00017773 | 0.00017773 |   0.0 |  0.00
Modify  | 0.68844    | 0.68844    | 0.68844    |   0.0 |  0.62
Other   |            | 0.1014     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8288.00 ave        8288 max        8288 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:      970016.0 ave      970016 max      970016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970016
Ave neighs/atom = 242.50400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159552080116, Press = -2.23728864615501
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17275.674   -17275.674   -17408.103   -17408.103    256.19344    256.19344    43907.201    43907.201   -2605.5874   -2605.5874 
   32000   -17280.417   -17280.417   -17412.256   -17412.256    255.05172    255.05172    43812.896    43812.896    709.77753    709.77753 
Loop time of 111.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.894 hours/ns, 8.991 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    | 110.23     | 110.23     | 110.23     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20287    | 0.20287    | 0.20287    |   0.0 |  0.18
Output  | 0.00017727 | 0.00017727 | 0.00017727 |   0.0 |  0.00
Modify  | 0.69039    | 0.69039    | 0.69039    |   0.0 |  0.62
Other   |            | 0.101      |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8284.00 ave        8284 max        8284 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:      967950.0 ave      967950 max      967950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 967950
Ave neighs/atom = 241.98750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.163483415219, Press = -0.63609033605506
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17280.417   -17280.417   -17412.256   -17412.256    255.05172    255.05172    43812.896    43812.896    709.77753    709.77753 
   33000   -17283.519   -17283.519   -17412.582   -17412.582    249.68213    249.68213      43823.3      43823.3    269.84342    269.84342 
Loop time of 112.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.226 hours/ns, 8.896 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    | 111.41     | 111.41     | 111.41     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20269    | 0.20269    | 0.20269    |   0.0 |  0.18
Output  | 0.00018102 | 0.00018102 | 0.00018102 |   0.0 |  0.00
Modify  | 0.69748    | 0.69748    | 0.69748    |   0.0 |  0.62
Other   |            | 0.1015     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8256.00 ave        8256 max        8256 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:      970200.0 ave      970200 max      970200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970200
Ave neighs/atom = 242.55000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.145905679778, Press = 0.368665097608875
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17283.519   -17283.519   -17412.582   -17412.582    249.68213    249.68213      43823.3      43823.3    269.84342    269.84342 
   34000   -17274.793   -17274.793   -17409.471   -17409.471    260.54427    260.54427    43851.277    43851.277   -430.82184   -430.82184 
Loop time of 112.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.357 hours/ns, 8.859 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    | 111.88     | 111.88     | 111.88     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2029     | 0.2029     | 0.2029     |   0.0 |  0.18
Output  | 0.00017824 | 0.00017824 | 0.00017824 |   0.0 |  0.00
Modify  | 0.69482    | 0.69482    | 0.69482    |   0.0 |  0.62
Other   |            | 0.1019     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8294.00 ave        8294 max        8294 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:      969934.0 ave      969934 max      969934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969934
Ave neighs/atom = 242.48350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.167806797488, Press = -1.15192394103644
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17274.793   -17274.793   -17409.471   -17409.471    260.54427    260.54427    43851.277    43851.277   -430.82184   -430.82184 
   35000   -17282.637   -17282.637   -17412.652   -17412.652    251.52288    251.52288    43770.291    43770.291    2392.7972    2392.7972 
Loop time of 112.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.768 ns/day, 31.243 hours/ns, 8.891 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    | 111.47     | 111.47     | 111.47     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20407    | 0.20407    | 0.20407    |   0.0 |  0.18
Output  | 0.00017416 | 0.00017416 | 0.00017416 |   0.0 |  0.00
Modify  | 0.69533    | 0.69533    | 0.69533    |   0.0 |  0.62
Other   |            | 0.1009     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8314.00 ave        8314 max        8314 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:      969072.0 ave      969072 max      969072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969072
Ave neighs/atom = 242.26800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.193848474187, Press = 0.594605228372217
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17282.637   -17282.637   -17412.652   -17412.652    251.52288    251.52288    43770.291    43770.291    2392.7972    2392.7972 
   36000   -17285.079   -17285.079     -17414.5     -17414.5    250.37188    250.37188    43877.258    43877.258   -1953.4246   -1953.4246 
Loop time of 111.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.907 hours/ns, 8.988 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    | 110.27     | 110.27     | 110.27     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20199    | 0.20199    | 0.20199    |   0.0 |  0.18
Output  | 0.00017636 | 0.00017636 | 0.00017636 |   0.0 |  0.00
Modify  | 0.68945    | 0.68945    | 0.68945    |   0.0 |  0.62
Other   |            | 0.1008     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8281.00 ave        8281 max        8281 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:      971008.0 ave      971008 max      971008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 971008
Ave neighs/atom = 242.75200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.192714536682, Press = 1.09624059722659
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17285.079   -17285.079     -17414.5     -17414.5    250.37188    250.37188    43877.258    43877.258   -1953.4246   -1953.4246 
   37000   -17280.676   -17280.676   -17410.599   -17410.599    251.34518    251.34518      43842.1      43842.1   -371.01259   -371.01259 
Loop time of 111.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.941 hours/ns, 8.978 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    | 110.39     | 110.39     | 110.39     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20242    | 0.20242    | 0.20242    |   0.0 |  0.18
Output  | 0.00023261 | 0.00023261 | 0.00023261 |   0.0 |  0.00
Modify  | 0.69445    | 0.69445    | 0.69445    |   0.0 |  0.62
Other   |            | 0.1007     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8271.00 ave        8271 max        8271 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:      968976.0 ave      968976 max      968976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 968976
Ave neighs/atom = 242.24400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.167090454113, Press = -1.20952944531131
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17280.676   -17280.676   -17410.599   -17410.599    251.34518    251.34518      43842.1      43842.1   -371.01259   -371.01259 
   38000   -17283.017   -17283.017   -17413.627   -17413.627    252.67427    252.67427    43812.247    43812.247    630.23879    630.23879 
Loop time of 113.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.548 hours/ns, 8.805 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    | 112.56     | 112.56     | 112.56     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20414    | 0.20414    | 0.20414    |   0.0 |  0.18
Output  | 0.00017723 | 0.00017723 | 0.00017723 |   0.0 |  0.00
Modify  | 0.70081    | 0.70081    | 0.70081    |   0.0 |  0.62
Other   |            | 0.1016     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8275.00 ave        8275 max        8275 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:      969572.0 ave      969572 max      969572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 969572
Ave neighs/atom = 242.39300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.115454187859, Press = 0.373221648073368
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17283.017   -17283.017   -17413.627   -17413.627    252.67427    252.67427    43812.247    43812.247    630.23879    630.23879 
   39000   -17282.683   -17282.683   -17411.488   -17411.488    249.18265    249.18265    43845.833    43845.833   -493.32918   -493.32918 
Loop time of 113.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.604 hours/ns, 8.789 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    | 112.77     | 112.77     | 112.77     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20398    | 0.20398    | 0.20398    |   0.0 |  0.18
Output  | 0.00017659 | 0.00017659 | 0.00017659 |   0.0 |  0.00
Modify  | 0.7029     | 0.7029     | 0.7029     |   0.0 |  0.62
Other   |            | 0.1013     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8292.00 ave        8292 max        8292 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:      970558.0 ave      970558 max      970558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 970558
Ave neighs/atom = 242.63950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43832.1067913103

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0