# 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 4.989170035719873*${_u_distance}
variable latticeconst_converted equal 4.989170035719873*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.98917003571987
Lattice spacing in x,y,z = 4.9891700 4.9891700 4.9891700
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 (49.891700 49.891700 49.891700)
  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 (49.891700 49.891700 49.891700)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 124189.510730659    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*1*${_u_distance})
variable      V0_metal equal 124189.510730659/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 124189.510730659*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 124189.510730659 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_961101070310_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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
       0   -8035.0004   -8035.0004   -8165.8565   -8165.8565       253.15       253.15    124189.51    124189.51    1125.4538    1125.4538 
    1000   -7881.1102   -7881.1102   -8011.8184   -8011.8184    252.86386    252.86386    123618.02    123618.02    -349.7771    -349.7771 
Loop time of 124.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.654 hours/ns, 8.016 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    | 123.76     | 123.76     | 123.76     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20075    | 0.20075    | 0.20075    |   0.0 |  0.16
Output  | 0.0002223  | 0.0002223  | 0.0002223  |   0.0 |  0.00
Modify  | 0.69222    | 0.69222    | 0.69222    |   0.0 |  0.55
Other   |            | 0.1041     |            |       |  0.08

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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7881.1102   -7881.1102   -8011.8184   -8011.8184    252.86386    252.86386    123618.02    123618.02    -349.7771    -349.7771 
    2000   -7887.6816   -7887.6816    -8021.222    -8021.222    258.34279    258.34279    123363.45    123363.45    193.66132    193.66132 
Loop time of 139.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.672 hours/ns, 7.183 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    | 138.07     | 138.07     | 138.07     |   0.0 | 99.17
Neigh   | 0.13278    | 0.13278    | 0.13278    |   0.0 |  0.10
Comm    | 0.21046    | 0.21046    | 0.21046    |   0.0 |  0.15
Output  | 0.0002614  | 0.0002614  | 0.0002614  |   0.0 |  0.00
Modify  | 0.70095    | 0.70095    | 0.70095    |   0.0 |  0.50
Other   |            | 0.1048     |            |       |  0.08

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:      946346.0 ave      946346 max      946346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946346
Ave neighs/atom = 236.58650
Neighbor list builds = 1
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7887.6816   -7887.6816    -8021.222    -8021.222    258.34279    258.34279    123363.45    123363.45    193.66132    193.66132 
    3000   -7892.0239   -7892.0239   -8025.7939   -8025.7939    258.78715    258.78715    123432.19    123432.19   -224.49532   -224.49532 
Loop time of 137.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.080 hours/ns, 7.295 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    | 135.84     | 135.84     | 135.84     |   0.0 | 99.09
Neigh   | 0.24111    | 0.24111    | 0.24111    |   0.0 |  0.18
Comm    | 0.20964    | 0.20964    | 0.20964    |   0.0 |  0.15
Output  | 0.00020912 | 0.00020912 | 0.00020912 |   0.0 |  0.00
Modify  | 0.69711    | 0.69711    | 0.69711    |   0.0 |  0.51
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8317.00 ave        8317 max        8317 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:      945290.0 ave      945290 max      945290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945290
Ave neighs/atom = 236.32250
Neighbor list builds = 2
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
    3000   -7892.0239   -7892.0239   -8025.7939   -8025.7939    258.78715    258.78715    123432.19    123432.19   -224.49532   -224.49532 
    4000   -7899.6703   -7899.6703   -8025.8663   -8025.8663    244.13471    244.13471    123357.35    123357.35   -28.830815   -28.830815 
Loop time of 139.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.887 hours/ns, 7.143 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    | 138.72     | 138.72     | 138.72     |   0.0 | 99.09
Neigh   | 0.2534     | 0.2534     | 0.2534     |   0.0 |  0.18
Comm    | 0.20934    | 0.20934    | 0.20934    |   0.0 |  0.15
Output  | 0.00021502 | 0.00021502 | 0.00021502 |   0.0 |  0.00
Modify  | 0.70296    | 0.70296    | 0.70296    |   0.0 |  0.50
Other   |            | 0.1054     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8261.00 ave        8261 max        8261 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:      945182.0 ave      945182 max      945182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945182
Ave neighs/atom = 236.29550
Neighbor list builds = 2
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7899.6703   -7899.6703   -8025.8663   -8025.8663    244.13471    244.13471    123357.35    123357.35   -28.830815   -28.830815 
    5000   -7896.0449   -7896.0449   -8026.5556   -8026.5556     252.4818     252.4818    123310.04    123310.04    147.71784    147.71784 
Loop time of 138.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.399 hours/ns, 7.234 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    | 136.99     | 136.99     | 136.99     |   0.0 | 99.10
Neigh   | 0.24419    | 0.24419    | 0.24419    |   0.0 |  0.18
Comm    | 0.20803    | 0.20803    | 0.20803    |   0.0 |  0.15
Output  | 0.00017819 | 0.00017819 | 0.00017819 |   0.0 |  0.00
Modify  | 0.68999    | 0.68999    | 0.68999    |   0.0 |  0.50
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8285.00 ave        8285 max        8285 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:      946080.0 ave      946080 max      946080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946080
Ave neighs/atom = 236.52000
Neighbor list builds = 2
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 = 253.841584388447, Press = -19.2735159572425
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7896.0449   -7896.0449   -8026.5556   -8026.5556     252.4818     252.4818    123310.04    123310.04    147.71784    147.71784 
    6000   -7895.2221   -7895.2221   -8025.1692   -8025.1692    251.39154    251.39154    123269.18    123269.18    402.40536    402.40536 
Loop time of 137.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.182 hours/ns, 7.275 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    | 136.06     | 136.06     | 136.06     |   0.0 | 98.98
Neigh   | 0.37304    | 0.37304    | 0.37304    |   0.0 |  0.27
Comm    | 0.20996    | 0.20996    | 0.20996    |   0.0 |  0.15
Output  | 0.00022366 | 0.00022366 | 0.00022366 |   0.0 |  0.00
Modify  | 0.71185    | 0.71185    | 0.71185    |   0.0 |  0.52
Other   |            | 0.1033     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8291.00 ave        8291 max        8291 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:      945344.0 ave      945344 max      945344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945344
Ave neighs/atom = 236.33600
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.965200708232, Press = -6.13745616970504
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
    6000   -7895.2221   -7895.2221   -8025.1692   -8025.1692    251.39154    251.39154    123269.18    123269.18    402.40536    402.40536 
    7000   -7895.6682   -7895.6682   -8026.3453   -8026.3453    252.80369    252.80369     123297.2     123297.2    297.82377    297.82377 
Loop time of 136.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.814 hours/ns, 7.346 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    | 134.73     | 134.73     | 134.73     |   0.0 | 98.97
Neigh   | 0.37476    | 0.37476    | 0.37476    |   0.0 |  0.28
Comm    | 0.20914    | 0.20914    | 0.20914    |   0.0 |  0.15
Output  | 0.00017684 | 0.00017684 | 0.00017684 |   0.0 |  0.00
Modify  | 0.71232    | 0.71232    | 0.71232    |   0.0 |  0.52
Other   |            | 0.1032     |            |       |  0.08

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:      945912.0 ave      945912 max      945912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945912
Ave neighs/atom = 236.47800
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.17866697927, Press = -7.20326062768127
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7895.6682   -7895.6682   -8026.3453   -8026.3453    252.80369    252.80369     123297.2     123297.2    297.82377    297.82377 
    8000   -7895.0826   -7895.0826   -8023.5144   -8023.5144    248.46008    248.46008    123432.39    123432.39   -173.76105   -173.76105 
Loop time of 135.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.696 hours/ns, 7.369 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    | 134.42     | 134.42     | 134.42     |   0.0 | 99.05
Neigh   | 0.25298    | 0.25298    | 0.25298    |   0.0 |  0.19
Comm    | 0.20959    | 0.20959    | 0.20959    |   0.0 |  0.15
Output  | 0.00018085 | 0.00018085 | 0.00018085 |   0.0 |  0.00
Modify  | 0.72236    | 0.72236    | 0.72236    |   0.0 |  0.53
Other   |            | 0.1044     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8263.00 ave        8263 max        8263 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:      944158.0 ave      944158 max      944158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944158
Ave neighs/atom = 236.03950
Neighbor list builds = 2
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 = 253.100642209132, Press = -5.77981471638807
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
    8000   -7895.0826   -7895.0826   -8023.5144   -8023.5144    248.46008    248.46008    123432.39    123432.39   -173.76105   -173.76105 
    9000   -7894.7257   -7894.7257   -8024.9408   -8024.9408    251.90993    251.90993    123509.03    123509.03   -558.59182   -558.59182 
Loop time of 130.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.257 hours/ns, 7.661 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    | 129.39     | 129.39     | 129.39     |   0.0 | 99.13
Neigh   | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.09
Comm    | 0.20209    | 0.20209    | 0.20209    |   0.0 |  0.15
Output  | 0.00017958 | 0.00017958 | 0.00017958 |   0.0 |  0.00
Modify  | 0.71049    | 0.71049    | 0.71049    |   0.0 |  0.54
Other   |            | 0.1045     |            |       |  0.08

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:      946254.0 ave      946254 max      946254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946254
Ave neighs/atom = 236.56350
Neighbor list builds = 1
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 = 253.105302553191, Press = -2.84362987020589
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7894.7257   -7894.7257   -8024.9408   -8024.9408    251.90993    251.90993    123509.03    123509.03   -558.59182   -558.59182 
   10000   -7894.7591   -7894.7591   -8025.5799   -8025.5799    253.08182    253.08182    123473.49    123473.49   -463.27284   -463.27284 
Loop time of 131.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.651 hours/ns, 7.579 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    | 130.93     | 130.93     | 130.93     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20154    | 0.20154    | 0.20154    |   0.0 |  0.15
Output  | 0.00017409 | 0.00017409 | 0.00017409 |   0.0 |  0.00
Modify  | 0.71169    | 0.71169    | 0.71169    |   0.0 |  0.54
Other   |            | 0.1039     |            |       |  0.08

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:      944280.0 ave      944280 max      944280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944280
Ave neighs/atom = 236.07000
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 = 253.250692485862, Press = 1.06249529700848
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   10000   -7894.7591   -7894.7591   -8025.5799   -8025.5799    253.08182    253.08182    123473.49    123473.49   -463.27284   -463.27284 
   11000   -7895.3526   -7895.3526    -8025.555    -8025.555    251.88529    251.88529     123376.4     123376.4   -48.369438   -48.369438 
Loop time of 133.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.092 hours/ns, 7.489 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    | 132.27     | 132.27     | 132.27     |   0.0 | 99.05
Neigh   | 0.24023    | 0.24023    | 0.24023    |   0.0 |  0.18
Comm    | 0.20858    | 0.20858    | 0.20858    |   0.0 |  0.16
Output  | 0.00017795 | 0.00017795 | 0.00017795 |   0.0 |  0.00
Modify  | 0.70932    | 0.70932    | 0.70932    |   0.0 |  0.53
Other   |            | 0.1041     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8260.00 ave        8260 max        8260 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:      945384.0 ave      945384 max      945384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945384
Ave neighs/atom = 236.34600
Neighbor list builds = 2
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 = 253.43291608708, Press = 0.144138458020535
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   11000   -7895.3526   -7895.3526    -8025.555    -8025.555    251.88529    251.88529     123376.4     123376.4   -48.369438   -48.369438 
   12000   -7900.0721   -7900.0721    -8027.212    -8027.212    245.96074    245.96074     123340.9     123340.9   -66.092243   -66.092243 
Loop time of 137.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.235 hours/ns, 7.265 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    | 136.37     | 136.37     | 136.37     |   0.0 | 99.07
Neigh   | 0.2415     | 0.2415     | 0.2415     |   0.0 |  0.18
Comm    | 0.2115     | 0.2115     | 0.2115     |   0.0 |  0.15
Output  | 0.0001817  | 0.0001817  | 0.0001817  |   0.0 |  0.00
Modify  | 0.72009    | 0.72009    | 0.72009    |   0.0 |  0.52
Other   |            | 0.104      |            |       |  0.08

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:      945238.0 ave      945238 max      945238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945238
Ave neighs/atom = 236.30950
Neighbor list builds = 2
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 = 253.384277963736, Press = 2.50166751237122
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   12000   -7900.0721   -7900.0721    -8027.212    -8027.212    245.96074    245.96074     123340.9     123340.9   -66.092243   -66.092243 
   13000   -7897.0987   -7897.0987    -8025.873    -8025.873     249.1226     249.1226    123288.58    123288.58    311.39276    311.39276 
Loop time of 140.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.914 hours/ns, 7.138 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    | 138.79     | 138.79     | 138.79     |   0.0 | 99.07
Neigh   | 0.25387    | 0.25387    | 0.25387    |   0.0 |  0.18
Comm    | 0.21214    | 0.21214    | 0.21214    |   0.0 |  0.15
Output  | 0.00023099 | 0.00023099 | 0.00023099 |   0.0 |  0.00
Modify  | 0.73153    | 0.73153    | 0.73153    |   0.0 |  0.52
Other   |            | 0.1046     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8244.00 ave        8244 max        8244 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:      944764.0 ave      944764 max      944764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944764
Ave neighs/atom = 236.19100
Neighbor list builds = 2
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 = 253.232377056209, Press = 2.66829138399499
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7897.0987   -7897.0987    -8025.873    -8025.873     249.1226     249.1226    123288.58    123288.58    311.39276    311.39276 
   14000    -7887.544    -7887.544   -8023.2159   -8023.2159    262.46647    262.46647    123323.99    123323.99    298.34317    298.34317 
Loop time of 133.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.220 hours/ns, 7.463 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    | 132.97     | 132.97     | 132.97     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20325    | 0.20325    | 0.20325    |   0.0 |  0.15
Output  | 0.00017651 | 0.00017651 | 0.00017651 |   0.0 |  0.00
Modify  | 0.71832    | 0.71832    | 0.71832    |   0.0 |  0.54
Other   |            | 0.1038     |            |       |  0.08

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:      946070.0 ave      946070 max      946070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946070
Ave neighs/atom = 236.51750
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 = 253.307884058444, Press = 1.0487391735953
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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    -7887.544    -7887.544   -8023.2159   -8023.2159    262.46647    262.46647    123323.99    123323.99    298.34317    298.34317 
   15000   -7894.0594   -7894.0594   -8024.7454   -8024.7454    252.82093    252.82093    123336.95    123336.95     110.4926     110.4926 
Loop time of 135.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.663 hours/ns, 7.375 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    | 134.3      | 134.3      | 134.3      |   0.0 | 99.05
Neigh   | 0.25433    | 0.25433    | 0.25433    |   0.0 |  0.19
Comm    | 0.2102     | 0.2102     | 0.2102     |   0.0 |  0.16
Output  | 0.0001766  | 0.0001766  | 0.0001766  |   0.0 |  0.00
Modify  | 0.71411    | 0.71411    | 0.71411    |   0.0 |  0.53
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8265.00 ave        8265 max        8265 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:      945186.0 ave      945186 max      945186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945186
Ave neighs/atom = 236.29650
Neighbor list builds = 2
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 = 253.45495647199, Press = 0.225491458670691
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7894.0594   -7894.0594   -8024.7454   -8024.7454    252.82093    252.82093    123336.95    123336.95     110.4926     110.4926 
   16000   -7897.2818   -7897.2818   -8029.2812   -8029.2812    255.36165    255.36165    123269.33    123269.33    195.62748    195.62748 
Loop time of 133.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.966 hours/ns, 7.514 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.81     | 131.81     | 131.81     |   0.0 | 99.05
Neigh   | 0.24183    | 0.24183    | 0.24183    |   0.0 |  0.18
Comm    | 0.20728    | 0.20728    | 0.20728    |   0.0 |  0.16
Output  | 0.00017677 | 0.00017677 | 0.00017677 |   0.0 |  0.00
Modify  | 0.71382    | 0.71382    | 0.71382    |   0.0 |  0.54
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8278.00 ave        8278 max        8278 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:      945330.0 ave      945330 max      945330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945330
Ave neighs/atom = 236.33250
Neighbor list builds = 2
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 = 253.371228283974, Press = -0.490956639304235
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   16000   -7897.2818   -7897.2818   -8029.2812   -8029.2812    255.36165    255.36165    123269.33    123269.33    195.62748    195.62748 
   17000   -7895.3296   -7895.3296   -8025.1746   -8025.1746    251.19402    251.19402    123336.79    123336.79    140.12126    140.12126 
Loop time of 138.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.481 hours/ns, 7.219 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    | 137.25     | 137.25     | 137.25     |   0.0 | 99.07
Neigh   | 0.24073    | 0.24073    | 0.24073    |   0.0 |  0.17
Comm    | 0.2117     | 0.2117     | 0.2117     |   0.0 |  0.15
Output  | 0.00017926 | 0.00017926 | 0.00017926 |   0.0 |  0.00
Modify  | 0.72786    | 0.72786    | 0.72786    |   0.0 |  0.53
Other   |            | 0.1039     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8277.00 ave        8277 max        8277 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:      945506.0 ave      945506 max      945506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945506
Ave neighs/atom = 236.37650
Neighbor list builds = 2
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 = 253.471689630919, Press = -0.553517289069445
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   17000   -7895.3296   -7895.3296   -8025.1746   -8025.1746    251.19402    251.19402    123336.79    123336.79    140.12126    140.12126 
   18000   -7893.7707   -7893.7707   -8025.9506   -8025.9506    255.71081    255.71081    123351.95    123351.95    68.695539    68.695539 
Loop time of 140.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.144 hours/ns, 7.096 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    | 139.63     | 139.63     | 139.63     |   0.0 | 99.08
Neigh   | 0.24081    | 0.24081    | 0.24081    |   0.0 |  0.17
Comm    | 0.21183    | 0.21183    | 0.21183    |   0.0 |  0.15
Output  | 0.00018225 | 0.00018225 | 0.00018225 |   0.0 |  0.00
Modify  | 0.73262    | 0.73262    | 0.73262    |   0.0 |  0.52
Other   |            | 0.1042     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8255.00 ave        8255 max        8255 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:      945684.0 ave      945684 max      945684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945684
Ave neighs/atom = 236.42100
Neighbor list builds = 2
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 = 253.443708703024, Press = -0.564650077782336
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7893.7707   -7893.7707   -8025.9506   -8025.9506    255.71081    255.71081    123351.95    123351.95    68.695539    68.695539 
   19000   -7896.6389   -7896.6389   -8026.2484   -8026.2484    250.73838    250.73838    123356.15    123356.15    12.522044    12.522044 
Loop time of 130.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.336 hours/ns, 7.645 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    | 129.79     | 129.79     | 129.79     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20117    | 0.20117    | 0.20117    |   0.0 |  0.15
Output  | 0.00018966 | 0.00018966 | 0.00018966 |   0.0 |  0.00
Modify  | 0.71628    | 0.71628    | 0.71628    |   0.0 |  0.55
Other   |            | 0.1044     |            |       |  0.08

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:      945930.0 ave      945930 max      945930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945930
Ave neighs/atom = 236.48250
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 = 253.446549648608, Press = -1.37608028866476
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7896.6389   -7896.6389   -8026.2484   -8026.2484    250.73838    250.73838    123356.15    123356.15    12.522044    12.522044 
   20000    -7895.947    -7895.947   -8026.8612   -8026.8612    253.26241    253.26241    123465.77    123465.77   -432.10829   -432.10829 
Loop time of 136.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.632 ns/day, 37.967 hours/ns, 7.316 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.4      | 135.4      | 135.4      |   0.0 | 99.06
Neigh   | 0.25112    | 0.25112    | 0.25112    |   0.0 |  0.18
Comm    | 0.20983    | 0.20983    | 0.20983    |   0.0 |  0.15
Output  | 0.00018126 | 0.00018126 | 0.00018126 |   0.0 |  0.00
Modify  | 0.71876    | 0.71876    | 0.71876    |   0.0 |  0.53
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8266.00 ave        8266 max        8266 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:      946660.0 ave      946660 max      946660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946660
Ave neighs/atom = 236.66500
Neighbor list builds = 2
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 = 253.408958736326, Press = -1.46977426477687
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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    -7895.947    -7895.947   -8026.8612   -8026.8612    253.26241    253.26241    123465.77    123465.77   -432.10829   -432.10829 
   21000   -7896.5508   -7896.5508   -8025.7913   -8025.7913    250.02453    250.02453    123484.83    123484.83   -478.99367   -478.99367 
Loop time of 134.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.406 hours/ns, 7.426 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    | 133.27     | 133.27     | 133.27     |   0.0 | 98.96
Neigh   | 0.37242    | 0.37242    | 0.37242    |   0.0 |  0.28
Comm    | 0.20794    | 0.20794    | 0.20794    |   0.0 |  0.15
Output  | 0.00018567 | 0.00018567 | 0.00018567 |   0.0 |  0.00
Modify  | 0.71125    | 0.71125    | 0.71125    |   0.0 |  0.53
Other   |            | 0.1031     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8285.00 ave        8285 max        8285 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:      945562.0 ave      945562 max      945562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945562
Ave neighs/atom = 236.39050
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.40095779309, Press = -0.628937498286698
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   21000   -7896.5508   -7896.5508   -8025.7913   -8025.7913    250.02453    250.02453    123484.83    123484.83   -478.99367   -478.99367 
   22000   -7896.7375   -7896.7375   -8026.8353   -8026.8353    251.68289    251.68289    123461.58    123461.58   -392.37521   -392.37521 
Loop time of 132.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.820 hours/ns, 7.544 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    | 131.41     | 131.41     | 131.41     |   0.0 | 99.14
Neigh   | 0.12051    | 0.12051    | 0.12051    |   0.0 |  0.09
Comm    | 0.20544    | 0.20544    | 0.20544    |   0.0 |  0.15
Output  | 0.00017833 | 0.00017833 | 0.00017833 |   0.0 |  0.00
Modify  | 0.70852    | 0.70852    | 0.70852    |   0.0 |  0.53
Other   |            | 0.1028     |            |       |  0.08

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:      944906.0 ave      944906 max      944906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944906
Ave neighs/atom = 236.22650
Neighbor list builds = 1
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 = 253.437874266482, Press = 0.115475315542807
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7896.7375   -7896.7375   -8026.8353   -8026.8353    251.68289    251.68289    123461.58    123461.58   -392.37521   -392.37521 
   23000    -7898.876    -7898.876   -8028.8574   -8028.8574    251.45783    251.45783    123317.27    123317.27    67.651848    67.651848 
Loop time of 135.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.729 hours/ns, 7.362 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    | 134.56     | 134.56     | 134.56     |   0.0 | 99.07
Neigh   | 0.23975    | 0.23975    | 0.23975    |   0.0 |  0.18
Comm    | 0.20902    | 0.20902    | 0.20902    |   0.0 |  0.15
Output  | 0.00017564 | 0.00017564 | 0.00017564 |   0.0 |  0.00
Modify  | 0.71439    | 0.71439    | 0.71439    |   0.0 |  0.53
Other   |            | 0.104      |            |       |  0.08

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:      945322.0 ave      945322 max      945322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945322
Ave neighs/atom = 236.33050
Neighbor list builds = 2
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 = 253.509668154378, Press = 0.314548556588319
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   23000    -7898.876    -7898.876   -8028.8574   -8028.8574    251.45783    251.45783    123317.27    123317.27    67.651848    67.651848 
   24000   -7898.2087   -7898.2087   -8027.2327   -8027.2327    249.60576    249.60576    123319.75    123319.75    141.32527    141.32527 
Loop time of 132.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.779 hours/ns, 7.553 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    | 131.13     | 131.13     | 131.13     |   0.0 | 99.04
Neigh   | 0.25561    | 0.25561    | 0.25561    |   0.0 |  0.19
Comm    | 0.20579    | 0.20579    | 0.20579    |   0.0 |  0.16
Output  | 0.0001759  | 0.0001759  | 0.0001759  |   0.0 |  0.00
Modify  | 0.71164    | 0.71164    | 0.71164    |   0.0 |  0.54
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8260.00 ave        8260 max        8260 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:      946674.0 ave      946674 max      946674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946674
Ave neighs/atom = 236.66850
Neighbor list builds = 2
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 = 253.46347671034, Press = 0.705317031172764
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   24000   -7898.2087   -7898.2087   -8027.2327   -8027.2327    249.60576    249.60576    123319.75    123319.75    141.32527    141.32527 
   25000   -7897.2977   -7897.2977   -8027.8439   -8027.8439    252.55062    252.55062    123254.31    123254.31    428.29138    428.29138 
Loop time of 132.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.670 hours/ns, 7.575 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    | 130.99     | 130.99     | 130.99     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20152    | 0.20152    | 0.20152    |   0.0 |  0.15
Output  | 0.00027874 | 0.00027874 | 0.00027874 |   0.0 |  0.00
Modify  | 0.7143     | 0.7143     | 0.7143     |   0.0 |  0.54
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8248.00 ave        8248 max        8248 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:      945890.0 ave      945890 max      945890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945890
Ave neighs/atom = 236.47250
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 = 253.439864049425, Press = 0.380887585018088
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   25000   -7897.2977   -7897.2977   -8027.8439   -8027.8439    252.55062    252.55062    123254.31    123254.31    428.29138    428.29138 
   26000   -7897.1653   -7897.1653   -8027.5525   -8027.5525    252.24281    252.24281    123257.13    123257.13    301.53714    301.53714 
Loop time of 133.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.955 hours/ns, 7.517 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    | 132.01     | 132.01     | 132.01     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20325    | 0.20325    | 0.20325    |   0.0 |  0.15
Output  | 0.00017937 | 0.00017937 | 0.00017937 |   0.0 |  0.00
Modify  | 0.72213    | 0.72213    | 0.72213    |   0.0 |  0.54
Other   |            | 0.1045     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8300.00 ave        8300 max        8300 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:      946532.0 ave      946532 max      946532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946532
Ave neighs/atom = 236.63300
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 = 253.459220580919, Press = -0.174151035309358
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   26000   -7897.1653   -7897.1653   -8027.5525   -8027.5525    252.24281    252.24281    123257.13    123257.13    301.53714    301.53714 
   27000   -7895.1509   -7895.1509   -8026.3317   -8026.3317    253.77817    253.77817     123338.7     123338.7    98.804164    98.804164 
Loop time of 138.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.587 hours/ns, 7.199 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    | 137.59     | 137.59     | 137.59     |   0.0 | 99.05
Neigh   | 0.27666    | 0.27666    | 0.27666    |   0.0 |  0.20
Comm    | 0.21049    | 0.21049    | 0.21049    |   0.0 |  0.15
Output  | 0.00018303 | 0.00018303 | 0.00018303 |   0.0 |  0.00
Modify  | 0.73339    | 0.73339    | 0.73339    |   0.0 |  0.53
Other   |            | 0.1051     |            |       |  0.08

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:      945184.0 ave      945184 max      945184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945184
Ave neighs/atom = 236.29600
Neighbor list builds = 2
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 = 253.463886842732, Press = -0.317150350979488
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   27000   -7895.1509   -7895.1509   -8026.3317   -8026.3317    253.77817    253.77817     123338.7     123338.7    98.804164    98.804164 
   28000   -7894.3746   -7894.3746   -8026.0663   -8026.0663     254.7665     254.7665    123359.17    123359.17   -22.403779   -22.403779 
Loop time of 133.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.955 hours/ns, 7.517 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    | 131.91     | 131.91     | 131.91     |   0.0 | 99.15
Neigh   | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.09
Comm    | 0.20678    | 0.20678    | 0.20678    |   0.0 |  0.16
Output  | 0.00018179 | 0.00018179 | 0.00018179 |   0.0 |  0.00
Modify  | 0.6998     | 0.6998     | 0.6998     |   0.0 |  0.53
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8273.00 ave        8273 max        8273 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:      944948.0 ave      944948 max      944948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944948
Ave neighs/atom = 236.23700
Neighbor list builds = 1
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 = 253.410687339578, Press = -0.369990443492871
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7894.3746   -7894.3746   -8026.0663   -8026.0663     254.7665     254.7665    123359.17    123359.17   -22.403779   -22.403779 
   29000   -7894.0887   -7894.0887   -8026.7283   -8026.7283    256.60042    256.60042    123412.18    123412.18   -294.58048   -294.58048 
Loop time of 131.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.525 hours/ns, 7.605 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    | 130.37     | 130.37     | 130.37     |   0.0 | 99.15
Neigh   | 0.12041    | 0.12041    | 0.12041    |   0.0 |  0.09
Comm    | 0.20515    | 0.20515    | 0.20515    |   0.0 |  0.16
Output  | 0.00017752 | 0.00017752 | 0.00017752 |   0.0 |  0.00
Modify  | 0.69405    | 0.69405    | 0.69405    |   0.0 |  0.53
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8277.00 ave        8277 max        8277 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:      945294.0 ave      945294 max      945294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945294
Ave neighs/atom = 236.32350
Neighbor list builds = 1
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 = 253.389924722761, Press = -0.345732051149381
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   29000   -7894.0887   -7894.0887   -8026.7283   -8026.7283    256.60042    256.60042    123412.18    123412.18   -294.58048   -294.58048 
   30000   -7894.2926   -7894.2926   -8024.3937   -8024.3937    251.68938    251.68938    123565.13    123565.13    -789.7425    -789.7425 
Loop time of 131.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.660 hours/ns, 7.577 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.95     | 130.95     | 130.95     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20302    | 0.20302    | 0.20302    |   0.0 |  0.15
Output  | 0.00017931 | 0.00017931 | 0.00017931 |   0.0 |  0.00
Modify  | 0.71777    | 0.71777    | 0.71777    |   0.0 |  0.54
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8263.00 ave        8263 max        8263 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:      945134.0 ave      945134 max      945134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945134
Ave neighs/atom = 236.28350
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 = 253.399857192042, Press = 0.440663043504724
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   30000   -7894.2926   -7894.2926   -8024.3937   -8024.3937    251.68938    251.68938    123565.13    123565.13    -789.7425    -789.7425 
   31000   -7897.8747   -7897.8747   -8024.6587   -8024.6587     245.2724     245.2724    123440.04    123440.04   -269.61163   -269.61163 
Loop time of 136.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.012 hours/ns, 7.308 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    | 135.56     | 135.56     | 135.56     |   0.0 | 99.06
Neigh   | 0.25192    | 0.25192    | 0.25192    |   0.0 |  0.18
Comm    | 0.20939    | 0.20939    | 0.20939    |   0.0 |  0.15
Output  | 0.00018067 | 0.00018067 | 0.00018067 |   0.0 |  0.00
Modify  | 0.71964    | 0.71964    | 0.71964    |   0.0 |  0.53
Other   |            | 0.104      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8278.00 ave        8278 max        8278 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:      945364.0 ave      945364 max      945364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945364
Ave neighs/atom = 236.34100
Neighbor list builds = 2
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 = 253.383157908469, Press = 0.725893032311749
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7897.8747   -7897.8747   -8024.6587   -8024.6587     245.2724     245.2724    123440.04    123440.04   -269.61163   -269.61163 
   32000   -7894.3435   -7894.3435    -8025.325    -8025.325    253.39259    253.39259    123310.81    123310.81    280.52585    280.52585 
Loop time of 137.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.629 ns/day, 38.145 hours/ns, 7.282 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    | 135.92     | 135.92     | 135.92     |   0.0 | 98.98
Neigh   | 0.36074    | 0.36074    | 0.36074    |   0.0 |  0.26
Comm    | 0.21322    | 0.21322    | 0.21322    |   0.0 |  0.16
Output  | 0.00017729 | 0.00017729 | 0.00017729 |   0.0 |  0.00
Modify  | 0.72383    | 0.72383    | 0.72383    |   0.0 |  0.53
Other   |            | 0.1042     |            |       |  0.08

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:      944688.0 ave      944688 max      944688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944688
Ave neighs/atom = 236.17200
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.367098908708, Press = 0.319769894665256
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7894.3435   -7894.3435    -8025.325    -8025.325    253.39259    253.39259    123310.81    123310.81    280.52585    280.52585 
   33000   -7893.9614   -7893.9614   -8025.1284   -8025.1284    253.75155    253.75155    123287.65    123287.65    382.89321    382.89321 
Loop time of 131.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.641 hours/ns, 7.581 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    | 130.53     | 130.53     | 130.53     |   0.0 | 98.95
Neigh   | 0.36664    | 0.36664    | 0.36664    |   0.0 |  0.28
Comm    | 0.20852    | 0.20852    | 0.20852    |   0.0 |  0.16
Output  | 0.00018196 | 0.00018196 | 0.00018196 |   0.0 |  0.00
Modify  | 0.70203    | 0.70203    | 0.70203    |   0.0 |  0.53
Other   |            | 0.1027     |            |       |  0.08

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:      945798.0 ave      945798 max      945798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945798
Ave neighs/atom = 236.44950
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.399786401057, Press = 0.228897063788429
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   33000   -7893.9614   -7893.9614   -8025.1284   -8025.1284    253.75155    253.75155    123287.65    123287.65    382.89321    382.89321 
   34000   -7894.1716   -7894.1716   -8024.3348   -8024.3348    251.80944    251.80944    123294.35    123294.35    379.35355    379.35355 
Loop time of 135.724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.701 hours/ns, 7.368 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    | 134.45     | 134.45     | 134.45     |   0.0 | 99.06
Neigh   | 0.23927    | 0.23927    | 0.23927    |   0.0 |  0.18
Comm    | 0.20998    | 0.20998    | 0.20998    |   0.0 |  0.15
Output  | 0.00017797 | 0.00017797 | 0.00017797 |   0.0 |  0.00
Modify  | 0.71821    | 0.71821    | 0.71821    |   0.0 |  0.53
Other   |            | 0.1043     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8258.00 ave        8258 max        8258 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:      944854.0 ave      944854 max      944854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944854
Ave neighs/atom = 236.21350
Neighbor list builds = 2
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 = 253.39976558787, Press = 0.0361966977415119
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   34000   -7894.1716   -7894.1716   -8024.3348   -8024.3348    251.80944    251.80944    123294.35    123294.35    379.35355    379.35355 
   35000   -7895.5102   -7895.5102   -8026.4785   -8026.4785    253.36703    253.36703    123254.88    123254.88    420.85627    420.85627 
Loop time of 131.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.519 hours/ns, 7.606 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    | 130.1      | 130.1      | 130.1      |   0.0 | 98.96
Neigh   | 0.36067    | 0.36067    | 0.36067    |   0.0 |  0.27
Comm    | 0.20683    | 0.20683    | 0.20683    |   0.0 |  0.16
Output  | 0.0001785  | 0.0001785  | 0.0001785  |   0.0 |  0.00
Modify  | 0.70013    | 0.70013    | 0.70013    |   0.0 |  0.53
Other   |            | 0.1034     |            |       |  0.08

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:      945388.0 ave      945388 max      945388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945388
Ave neighs/atom = 236.34700
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.402772435918, Press = -0.124717960775184
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7895.5102   -7895.5102   -8026.4785   -8026.4785    253.36703    253.36703    123254.88    123254.88    420.85627    420.85627 
   36000   -7899.2038   -7899.2038   -8028.7908   -8028.7908    250.69493    250.69493    123183.46    123183.46    546.86688    546.86688 
Loop time of 135.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.623 hours/ns, 7.383 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    | 134.05     | 134.05     | 134.05     |   0.0 | 98.97
Neigh   | 0.36043    | 0.36043    | 0.36043    |   0.0 |  0.27
Comm    | 0.21316    | 0.21316    | 0.21316    |   0.0 |  0.16
Output  | 0.00017426 | 0.00017426 | 0.00017426 |   0.0 |  0.00
Modify  | 0.71799    | 0.71799    | 0.71799    |   0.0 |  0.53
Other   |            | 0.1039     |            |       |  0.08

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:      945686.0 ave      945686 max      945686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945686
Ave neighs/atom = 236.42150
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.366637529778, Press = -0.701792355655795
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7899.2038   -7899.2038   -8028.7908   -8028.7908    250.69493    250.69493    123183.46    123183.46    546.86688    546.86688 
   37000   -7895.6608   -7895.6608    -8025.394    -8025.394     250.9776     250.9776    123358.08    123358.08    41.848227    41.848227 
Loop time of 133.869 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.186 hours/ns, 7.470 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    | 132.59     | 132.59     | 132.59     |   0.0 | 99.05
Neigh   | 0.25409    | 0.25409    | 0.25409    |   0.0 |  0.19
Comm    | 0.20865    | 0.20865    | 0.20865    |   0.0 |  0.16
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.70944    | 0.70944    | 0.70944    |   0.0 |  0.53
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8277.00 ave        8277 max        8277 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:      944412.0 ave      944412 max      944412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944412
Ave neighs/atom = 236.10300
Neighbor list builds = 2
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 = 253.367536783555, Press = -0.719865415206399
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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   -7895.6608   -7895.6608    -8025.394    -8025.394     250.9776     250.9776    123358.08    123358.08    41.848227    41.848227 
   38000   -7894.6478   -7894.6478   -8026.2114   -8026.2114    254.51863    254.51863    123469.69    123469.69   -453.82151   -453.82151 
Loop time of 128.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.793 hours/ns, 7.761 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    | 127.83     | 127.83     | 127.83     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20155    | 0.20155    | 0.20155    |   0.0 |  0.16
Output  | 0.00017639 | 0.00017639 | 0.00017639 |   0.0 |  0.00
Modify  | 0.71343    | 0.71343    | 0.71343    |   0.0 |  0.55
Other   |            | 0.1041     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8258.00 ave        8258 max        8258 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:      945760.0 ave      945760 max      945760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945760
Ave neighs/atom = 236.44000
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 = 253.332311881165, Press = -0.391956314652196
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   38000   -7894.6478   -7894.6478   -8026.2114   -8026.2114    254.51863    254.51863    123469.69    123469.69   -453.82151   -453.82151 
   39000   -7898.1073   -7898.1073   -8024.2061   -8024.2061     243.9468     243.9468    123487.92    123487.92   -461.22899   -461.22899 
Loop time of 133.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.189 hours/ns, 7.469 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    | 132.62     | 132.62     | 132.62     |   0.0 | 99.06
Neigh   | 0.23962    | 0.23962    | 0.23962    |   0.0 |  0.18
Comm    | 0.20874    | 0.20874    | 0.20874    |   0.0 |  0.16
Output  | 0.00017763 | 0.00017763 | 0.00017763 |   0.0 |  0.00
Modify  | 0.70942    | 0.70942    | 0.70942    |   0.0 |  0.53
Other   |            | 0.1041     |            |       |  0.08

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:      946000.0 ave      946000 max      946000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946000
Ave neighs/atom = 236.50000
Neighbor list builds = 2
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 = 253.357746711383, Press = 0.0351807933986987
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   39000   -7898.1073   -7898.1073   -8024.2061   -8024.2061     243.9468     243.9468    123487.92    123487.92   -461.22899   -461.22899 
   40000   -7891.4711   -7891.4711   -8023.4257   -8023.4257     255.2752     255.2752    123412.54    123412.54   -57.395836   -57.395836 
Loop time of 132.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.718 hours/ns, 7.565 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    | 130.78     | 130.78     | 130.78     |   0.0 | 98.94
Neigh   | 0.37946    | 0.37946    | 0.37946    |   0.0 |  0.29
Comm    | 0.20983    | 0.20983    | 0.20983    |   0.0 |  0.16
Output  | 0.00017695 | 0.00017695 | 0.00017695 |   0.0 |  0.00
Modify  | 0.70834    | 0.70834    | 0.70834    |   0.0 |  0.54
Other   |            | 0.1039     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8300.00 ave        8300 max        8300 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:      945956.0 ave      945956 max      945956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945956
Ave neighs/atom = 236.48900
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.349665368224, Press = 0.229448583790756
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   40000   -7891.4711   -7891.4711   -8023.4257   -8023.4257     255.2752     255.2752    123412.54    123412.54   -57.395836   -57.395836 
   41000   -7894.9585   -7894.9585   -8027.0151   -8027.0151    255.47252    255.47252    123312.76    123312.76    113.42513    113.42513 
Loop time of 131.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.505 hours/ns, 7.609 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    | 130.17     | 130.17     | 130.17     |   0.0 | 99.05
Neigh   | 0.24057    | 0.24057    | 0.24057    |   0.0 |  0.18
Comm    | 0.20675    | 0.20675    | 0.20675    |   0.0 |  0.16
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.69594    | 0.69594    | 0.69594    |   0.0 |  0.53
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8265.00 ave        8265 max        8265 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:      945798.0 ave      945798 max      945798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945798
Ave neighs/atom = 236.44950
Neighbor list builds = 2
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 = 253.362227960813, Press = 0.153392680554318
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   41000   -7894.9585   -7894.9585   -8027.0151   -8027.0151    255.47252    255.47252    123312.76    123312.76    113.42513    113.42513 
   42000   -7899.0894   -7899.0894   -8029.2426   -8029.2426    251.79016    251.79016    123269.27    123269.27    168.07493    168.07493 
Loop time of 132.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.775 hours/ns, 7.554 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    | 131.01     | 131.01     | 131.01     |   0.0 | 98.96
Neigh   | 0.35967    | 0.35967    | 0.35967    |   0.0 |  0.27
Comm    | 0.20948    | 0.20948    | 0.20948    |   0.0 |  0.16
Output  | 0.00017852 | 0.00017852 | 0.00017852 |   0.0 |  0.00
Modify  | 0.70507    | 0.70507    | 0.70507    |   0.0 |  0.53
Other   |            | 0.1043     |            |       |  0.08

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:      946206.0 ave      946206 max      946206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 946206
Ave neighs/atom = 236.55150
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.360142631942, Press = 0.154040224878449
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   42000   -7899.0894   -7899.0894   -8029.2426   -8029.2426    251.79016    251.79016    123269.27    123269.27    168.07493    168.07493 
   43000   -7897.8719   -7897.8719   -8026.1026   -8026.1026    248.07106    248.07106    123349.63    123349.63   -65.777016   -65.777016 
Loop time of 131.042 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.401 hours/ns, 7.631 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    | 129.89     | 129.89     | 129.89     |   0.0 | 99.12
Neigh   | 0.13319    | 0.13319    | 0.13319    |   0.0 |  0.10
Comm    | 0.20663    | 0.20663    | 0.20663    |   0.0 |  0.16
Output  | 0.00017815 | 0.00017815 | 0.00017815 |   0.0 |  0.00
Modify  | 0.70695    | 0.70695    | 0.70695    |   0.0 |  0.54
Other   |            | 0.1051     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8302.00 ave        8302 max        8302 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:      945716.0 ave      945716 max      945716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945716
Ave neighs/atom = 236.42900
Neighbor list builds = 1
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 = 253.356882341722, Press = 0.044776093508846
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 = 12.200268
  ghost atom cutoff = 12.200268
  binsize = 6.1001339, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.20026785
      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 
   43000   -7897.8719   -7897.8719   -8026.1026   -8026.1026    248.07106    248.07106    123349.63    123349.63   -65.777016   -65.777016 
   44000   -7893.8694   -7893.8694   -8025.1261   -8025.1261    253.92511    253.92511    123422.89    123422.89   -185.38047   -185.38047 
Loop time of 133.208 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 37.002 hours/ns, 7.507 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    | 131.93     | 131.93     | 131.93     |   0.0 | 99.04
Neigh   | 0.24963    | 0.24963    | 0.24963    |   0.0 |  0.19
Comm    | 0.21081    | 0.21081    | 0.21081    |   0.0 |  0.16
Output  | 0.00018433 | 0.00018433 | 0.00018433 |   0.0 |  0.00
Modify  | 0.7145     | 0.7145     | 0.7145     |   0.0 |  0.54
Other   |            | 0.1048     |            |       |  0.08

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:      945254.0 ave      945254 max      945254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945254
Ave neighs/atom = 236.31350
Neighbor list builds = 2
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
123363.31499974

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0