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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5670029968023296*${_u_distance}
variable latticeconst_converted equal 3.5670029968023296*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700299680233
Lattice spacing in x,y,z = 3.5670030 3.5670030 3.5670030
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670030 35.670030 35.670030)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.7996524405    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*1*${_u_distance})
variable      V0_metal equal 45384.7996524405/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.7996524405*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.7996524405 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_427873955970_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.56 | 14.56 | 14.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58506.254   -58506.254   -58767.999   -58767.999       253.15       253.15      45384.8      45384.8    6160.0809    6160.0809 
    1000   -58219.753   -58219.753   -58497.389   -58497.389    268.51967    268.51967    45642.201    45642.201   -1248.5822   -1248.5822 
Loop time of 807.081 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.189 hours/ns, 1.239 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    | 805.58     | 805.58     | 805.58     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21813    | 0.21813    | 0.21813    |   0.0 |  0.03
Output  | 0.00029873 | 0.00029873 | 0.00029873 |   0.0 |  0.00
Modify  | 1.1117     | 1.1117     | 1.1117     |   0.0 |  0.14
Other   |            | 0.1717     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58219.753   -58219.753   -58497.389   -58497.389    268.51967    268.51967    45642.201    45642.201   -1248.5822   -1248.5822 
    2000   -58246.642   -58246.642    -58505.11    -58505.11    249.98095    249.98095    45634.767    45634.767    -1513.275    -1513.275 
Loop time of 811.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 225.520 hours/ns, 1.232 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 810.35     | 810.35     | 810.35     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21725    | 0.21725    | 0.21725    |   0.0 |  0.03
Output  | 0.00028383 | 0.00028383 | 0.00028383 |   0.0 |  0.00
Modify  | 1.1296     | 1.1296     | 1.1296     |   0.0 |  0.14
Other   |            | 0.1778     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58246.642   -58246.642    -58505.11    -58505.11    249.98095    249.98095    45634.767    45634.767    -1513.275    -1513.275 
    3000   -58235.542   -58235.542   -58511.617   -58511.617    267.00973    267.00973    45612.042    45612.042    730.13644    730.13644 
Loop time of 668.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.129 ns/day, 185.742 hours/ns, 1.496 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 667.38     | 667.38     | 667.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17936    | 0.17936    | 0.17936    |   0.0 |  0.03
Output  | 0.00017179 | 0.00017179 | 0.00017179 |   0.0 |  0.00
Modify  | 0.95412    | 0.95412    | 0.95412    |   0.0 |  0.14
Other   |            | 0.1557     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58235.542   -58235.542   -58511.617   -58511.617    267.00973    267.00973    45612.042    45612.042    730.13644    730.13644 
    4000   -58237.731   -58237.731   -58503.581   -58503.581    257.12017    257.12017    45617.197    45617.197    415.90513    415.90513 
Loop time of 463.239 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.187 ns/day, 128.678 hours/ns, 2.159 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    | 462.33     | 462.33     | 462.33     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12301    | 0.12301    | 0.12301    |   0.0 |  0.03
Output  | 0.00027688 | 0.00027688 | 0.00027688 |   0.0 |  0.00
Modify  | 0.67428    | 0.67428    | 0.67428    |   0.0 |  0.15
Other   |            | 0.1085     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58237.731   -58237.731   -58503.581   -58503.581    257.12017    257.12017    45617.197    45617.197    415.90513    415.90513 
    5000    -58242.02    -58242.02   -58507.682   -58507.682    256.93815    256.93815     45647.32     45647.32   -2673.2593   -2673.2593 
Loop time of 435.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.198 ns/day, 121.016 hours/ns, 2.295 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 434.8      | 434.8      | 434.8      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11704    | 0.11704    | 0.11704    |   0.0 |  0.03
Output  | 0.00013855 | 0.00013855 | 0.00013855 |   0.0 |  0.00
Modify  | 0.63979    | 0.63979    | 0.63979    |   0.0 |  0.15
Other   |            | 0.1026     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.756036588761, Press = 572.328276963873
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58242.02    -58242.02   -58507.682   -58507.682    256.93815    256.93815     45647.32     45647.32   -2673.2593   -2673.2593 
    6000   -58233.687   -58233.687   -58501.119   -58501.119    258.65016    258.65016    45627.618    45627.618   -331.09925   -331.09925 
Loop time of 432.747 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.200 ns/day, 120.207 hours/ns, 2.311 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    | 431.88     | 431.88     | 431.88     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11641    | 0.11641    | 0.11641    |   0.0 |  0.03
Output  | 0.00014269 | 0.00014269 | 0.00014269 |   0.0 |  0.00
Modify  | 0.64721    | 0.64721    | 0.64721    |   0.0 |  0.15
Other   |            | 0.1024     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191986
Ave neighs/atom = 273.99825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.836425001837, Press = -33.5107680288685
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58233.687   -58233.687   -58501.119   -58501.119    258.65016    258.65016    45627.618    45627.618   -331.09925   -331.09925 
    7000   -58243.143   -58243.143   -58504.926   -58504.926    253.18727    253.18727    45584.705    45584.705    3251.5428    3251.5428 
Loop time of 429.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.201 ns/day, 119.335 hours/ns, 2.328 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 428.76     | 428.76     | 428.76     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11463    | 0.11463    | 0.11463    |   0.0 |  0.03
Output  | 0.00014714 | 0.00014714 | 0.00014714 |   0.0 |  0.00
Modify  | 0.63448    | 0.63448    | 0.63448    |   0.0 |  0.15
Other   |            | 0.1004     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 253.016707493186, Press = 32.3717671722656
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58243.143   -58243.143   -58504.926   -58504.926    253.18727    253.18727    45584.705    45584.705    3251.5428    3251.5428 
    8000   -58234.979   -58234.979   -58497.577   -58497.577    253.97465    253.97465    45628.793    45628.793   -384.40241   -384.40241 
Loop time of 446.235 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.954 hours/ns, 2.241 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.35     | 445.35     | 445.35     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1175     | 0.1175     | 0.1175     |   0.0 |  0.03
Output  | 0.00011998 | 0.00011998 | 0.00011998 |   0.0 |  0.00
Modify  | 0.66375    | 0.66375    | 0.66375    |   0.0 |  0.15
Other   |            | 0.1033     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 253.106417296258, Press = 25.5052935123401
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58234.979   -58234.979   -58497.577   -58497.577    253.97465    253.97465    45628.793    45628.793   -384.40241   -384.40241 
    9000   -58239.838   -58239.838   -58498.082   -58498.082    249.76396    249.76396    45630.932    45630.932   -662.84355   -662.84355 
Loop time of 434.461 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.199 ns/day, 120.684 hours/ns, 2.302 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 433.6      | 433.6      | 433.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11486    | 0.11486    | 0.11486    |   0.0 |  0.03
Output  | 0.0001402  | 0.0001402  | 0.0001402  |   0.0 |  0.00
Modify  | 0.64367    | 0.64367    | 0.64367    |   0.0 |  0.15
Other   |            | 0.101      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.040925843252, Press = 9.58119089782852
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58239.838   -58239.838   -58498.082   -58498.082    249.76396    249.76396    45630.932    45630.932   -662.84355   -662.84355 
   10000   -58240.861   -58240.861   -58502.651   -58502.651    253.19358    253.19358    45610.178    45610.178    1105.5304    1105.5304 
Loop time of 444.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.392 hours/ns, 2.251 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.33     | 443.33     | 443.33     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11849    | 0.11849    | 0.11849    |   0.0 |  0.03
Output  | 0.0001343  | 0.0001343  | 0.0001343  |   0.0 |  0.00
Modify  | 0.6573     | 0.6573     | 0.6573     |   0.0 |  0.15
Other   |            | 0.1043     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.126132401242, Press = 6.77312723979988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58240.861   -58240.861   -58502.651   -58502.651    253.19358    253.19358    45610.178    45610.178    1105.5304    1105.5304 
   11000   -58233.675   -58233.675    -58501.07    -58501.07     258.6149     258.6149    45611.969    45611.969    1120.8988    1120.8988 
Loop time of 435.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.198 ns/day, 121.071 hours/ns, 2.294 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 434.99     | 434.99     | 434.99     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1176     | 0.1176     | 0.1176     |   0.0 |  0.03
Output  | 0.00013754 | 0.00013754 | 0.00013754 |   0.0 |  0.00
Modify  | 0.64328    | 0.64328    | 0.64328    |   0.0 |  0.15
Other   |            | 0.1033     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.088977961224, Press = 16.4938604424786
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58233.675   -58233.675    -58501.07    -58501.07     258.6149     258.6149    45611.969    45611.969    1120.8988    1120.8988 
   12000    -58241.24    -58241.24   -58498.293   -58498.293    248.61169    248.61169    45654.403    45654.403   -3008.2141   -3008.2141 
Loop time of 448.559 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.600 hours/ns, 2.229 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.66     | 447.66     | 447.66     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1186     | 0.1186     | 0.1186     |   0.0 |  0.03
Output  | 0.00013037 | 0.00013037 | 0.00013037 |   0.0 |  0.00
Modify  | 0.67073    | 0.67073    | 0.67073    |   0.0 |  0.15
Other   |            | 0.1052     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.179797883647, Press = 10.2996765714434
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -58241.24    -58241.24   -58498.293   -58498.293    248.61169    248.61169    45654.403    45654.403   -3008.2141   -3008.2141 
   13000   -58235.776   -58235.776   -58499.405   -58499.405    254.97204    254.97204    45632.061    45632.061   -823.30686   -823.30686 
Loop time of 468.672 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.184 ns/day, 130.187 hours/ns, 2.134 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 467.74     | 467.74     | 467.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12342    | 0.12342    | 0.12342    |   0.0 |  0.03
Output  | 0.00013485 | 0.00013485 | 0.00013485 |   0.0 |  0.00
Modify  | 0.69698    | 0.69698    | 0.69698    |   0.0 |  0.15
Other   |            | 0.1095     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.212978909419, Press = -1.79551560723931
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58235.776   -58235.776   -58499.405   -58499.405    254.97204    254.97204    45632.061    45632.061   -823.30686   -823.30686 
   14000   -58242.501   -58242.501   -58502.285   -58502.285    251.25382    251.25382    45592.687    45592.687    2599.3662    2599.3662 
Loop time of 442.447 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.902 hours/ns, 2.260 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 441.56     | 441.56     | 441.56     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11601    | 0.11601    | 0.11601    |   0.0 |  0.03
Output  | 0.00013587 | 0.00013587 | 0.00013587 |   0.0 |  0.00
Modify  | 0.664      | 0.664      | 0.664      |   0.0 |  0.15
Other   |            | 0.1025     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 253.172457557455, Press = 6.74821017831309
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58242.501   -58242.501   -58502.285   -58502.285    251.25382    251.25382    45592.687    45592.687    2599.3662    2599.3662 
   15000   -58235.832   -58235.832   -58497.962   -58497.962     253.5225     253.5225    45631.033    45631.033   -689.82626   -689.82626 
Loop time of 442.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.994 hours/ns, 2.258 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 441.9      | 441.9      | 441.9      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11619    | 0.11619    | 0.11619    |   0.0 |  0.03
Output  | 0.00013809 | 0.00013809 | 0.00013809 |   0.0 |  0.00
Modify  | 0.65942    | 0.65942    | 0.65942    |   0.0 |  0.15
Other   |            | 0.1026     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
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 = 253.097951852296, Press = 9.96339140788397
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58235.832   -58235.832   -58497.962   -58497.962     253.5225     253.5225    45631.033    45631.033   -689.82626   -689.82626 
   16000   -58241.561   -58241.561   -58502.041   -58502.041    251.92639    251.92639    45638.468    45638.468    -1601.227    -1601.227 
Loop time of 462.831 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.187 ns/day, 128.564 hours/ns, 2.161 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 461.92     | 461.92     | 461.92     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.03
Output  | 0.0001376  | 0.0001376  | 0.0001376  |   0.0 |  0.00
Modify  | 0.68574    | 0.68574    | 0.68574    |   0.0 |  0.15
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.99461567508, Press = 2.86291637752324
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58241.561   -58241.561   -58502.041   -58502.041    251.92639    251.92639    45638.468    45638.468    -1601.227    -1601.227 
   17000   -58239.545   -58239.545   -58503.247   -58503.247    255.04336    255.04336     45613.39     45613.39    748.75766    748.75766 
Loop time of 443.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.297 hours/ns, 2.253 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 442.99     | 442.99     | 442.99     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11615    | 0.11615    | 0.11615    |   0.0 |  0.03
Output  | 0.00014945 | 0.00014945 | 0.00014945 |   0.0 |  0.00
Modify  | 0.66024    | 0.66024    | 0.66024    |   0.0 |  0.15
Other   |            | 0.1024     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19198e+06 ave 2.19198e+06 max 2.19198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191982
Ave neighs/atom = 273.99775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993604279792, Press = 2.58321738908714
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58239.545   -58239.545   -58503.247   -58503.247    255.04336    255.04336     45613.39     45613.39    748.75766    748.75766 
   18000   -58238.674   -58238.674   -58502.025   -58502.025    254.70248    254.70248    45616.816    45616.816    450.53223    450.53223 
Loop time of 420.156 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.206 ns/day, 116.710 hours/ns, 2.380 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 419.34     | 419.34     | 419.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11111    | 0.11111    | 0.11111    |   0.0 |  0.03
Output  | 0.00014728 | 0.00014728 | 0.00014728 |   0.0 |  0.00
Modify  | 0.61213    | 0.61213    | 0.61213    |   0.0 |  0.15
Other   |            | 0.09688    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.957118563982, Press = 5.03782623568991
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58238.674   -58238.674   -58502.025   -58502.025    254.70248    254.70248    45616.816    45616.816    450.53223    450.53223 
   19000   -58241.925   -58241.925    -58502.17    -58502.17    251.69986    251.69986    45623.832    45623.832   -141.02903   -141.02903 
Loop time of 402.292 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.748 hours/ns, 2.486 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.51     | 401.51     | 401.51     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10823    | 0.10823    | 0.10823    |   0.0 |  0.03
Output  | 0.00013263 | 0.00013263 | 0.00013263 |   0.0 |  0.00
Modify  | 0.58042    | 0.58042    | 0.58042    |   0.0 |  0.14
Other   |            | 0.09383    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.986260712071, Press = 4.15698209744701
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58241.925   -58241.925    -58502.17    -58502.17    251.69986    251.69986    45623.832    45623.832   -141.02903   -141.02903 
   20000   -58237.686   -58237.686   -58502.153   -58502.153     255.7835     255.7835    45627.612    45627.612   -553.45192   -553.45192 
Loop time of 402.044 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.679 hours/ns, 2.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.26     | 401.26     | 401.26     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10828    | 0.10828    | 0.10828    |   0.0 |  0.03
Output  | 0.0001408  | 0.0001408  | 0.0001408  |   0.0 |  0.00
Modify  | 0.58194    | 0.58194    | 0.58194    |   0.0 |  0.14
Other   |            | 0.0937     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.976752986932, Press = 2.35692422053294
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58237.686   -58237.686   -58502.153   -58502.153     255.7835     255.7835    45627.612    45627.612   -553.45192   -553.45192 
   21000   -58241.381   -58241.381   -58501.812   -58501.812    251.87937    251.87937    45604.733    45604.733    1547.7039    1547.7039 
Loop time of 401.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.653 hours/ns, 2.488 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.17     | 401.17     | 401.17     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10856    | 0.10856    | 0.10856    |   0.0 |  0.03
Output  | 0.00013079 | 0.00013079 | 0.00013079 |   0.0 |  0.00
Modify  | 0.57991    | 0.57991    | 0.57991    |   0.0 |  0.14
Other   |            | 0.09352    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.905515007581, Press = 3.06863509502764
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58241.381   -58241.381   -58501.812   -58501.812    251.87937    251.87937    45604.733    45604.733    1547.7039    1547.7039 
   22000   -58237.827   -58237.827   -58500.125   -58500.125     253.6847     253.6847    45625.162    45625.162   -158.63194   -158.63194 
Loop time of 412.982 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.209 ns/day, 114.717 hours/ns, 2.421 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.18     | 412.18     | 412.18     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11048    | 0.11048    | 0.11048    |   0.0 |  0.03
Output  | 0.00013221 | 0.00013221 | 0.00013221 |   0.0 |  0.00
Modify  | 0.59916    | 0.59916    | 0.59916    |   0.0 |  0.15
Other   |            | 0.09557    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.882040768715, Press = 6.08768620246186
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58237.827   -58237.827   -58500.125   -58500.125     253.6847     253.6847    45625.162    45625.162   -158.63194   -158.63194 
   23000   -58233.283   -58233.283   -58496.446   -58496.446    254.52095    254.52095    45660.294    45660.294   -3160.1719   -3160.1719 
Loop time of 419.616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.206 ns/day, 116.560 hours/ns, 2.383 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 418.8      | 418.8      | 418.8      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1123     | 0.1123     | 0.1123     |   0.0 |  0.03
Output  | 0.00013302 | 0.00013302 | 0.00013302 |   0.0 |  0.00
Modify  | 0.61147    | 0.61147    | 0.61147    |   0.0 |  0.15
Other   |            | 0.09657    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.873676503485, Press = 1.27292896922725
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58233.283   -58233.283   -58496.446   -58496.446    254.52095    254.52095    45660.294    45660.294   -3160.1719   -3160.1719 
   24000   -58238.981   -58238.981   -58498.935   -58498.935     251.4173     251.4173    45609.125    45609.125     1430.944     1430.944 
Loop time of 403.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.201 hours/ns, 2.476 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.14     | 403.14     | 403.14     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10869    | 0.10869    | 0.10869    |   0.0 |  0.03
Output  | 0.00014358 | 0.00014358 | 0.00014358 |   0.0 |  0.00
Modify  | 0.5788     | 0.5788     | 0.5788     |   0.0 |  0.14
Other   |            | 0.09317    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192000
Ave neighs/atom = 274.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.911699616275, Press = -0.343823839668374
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58238.981   -58238.981   -58498.935   -58498.935     251.4173     251.4173    45609.125    45609.125     1430.944     1430.944 
   25000   -58239.513   -58239.513   -58498.986   -58498.986     250.9533     250.9533    45610.421    45610.421    1233.4226    1233.4226 
Loop time of 398.745 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.763 hours/ns, 2.508 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 397.97     | 397.97     | 397.97     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10794    | 0.10794    | 0.10794    |   0.0 |  0.03
Output  | 0.00013063 | 0.00013063 | 0.00013063 |   0.0 |  0.00
Modify  | 0.57149    | 0.57149    | 0.57149    |   0.0 |  0.14
Other   |            | 0.09318    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2192004
Ave neighs/atom = 274.00050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.986353260626, Press = 3.53886327498168
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58239.513   -58239.513   -58498.986   -58498.986     250.9533     250.9533    45610.421    45610.421    1233.4226    1233.4226 
   26000   -58232.834   -58232.834   -58499.463   -58499.463     257.8736     257.8736    45632.641    45632.641   -923.44524   -923.44524 
Loop time of 420.803 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.205 ns/day, 116.890 hours/ns, 2.376 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 419.98     | 419.98     | 419.98     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11322    | 0.11322    | 0.11322    |   0.0 |  0.03
Output  | 0.00013052 | 0.00013052 | 0.00013052 |   0.0 |  0.00
Modify  | 0.61182    | 0.61182    | 0.61182    |   0.0 |  0.15
Other   |            | 0.09879    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.026425335641, Press = 2.60298509109662
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58232.834   -58232.834   -58499.463   -58499.463     257.8736     257.8736    45632.641    45632.641   -923.44524   -923.44524 
   27000   -58237.457   -58237.457   -58498.225   -58498.225     252.2054     252.2054      45623.4      45623.4    217.40394    217.40394 
Loop time of 404.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.338 hours/ns, 2.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.63     | 403.63     | 403.63     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10894    | 0.10894    | 0.10894    |   0.0 |  0.03
Output  | 0.00013214 | 0.00013214 | 0.00013214 |   0.0 |  0.00
Modify  | 0.58064    | 0.58064    | 0.58064    |   0.0 |  0.14
Other   |            | 0.09353    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 253.012760092207, Press = 1.43268011473546
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58237.457   -58237.457   -58498.225   -58498.225     252.2054     252.2054      45623.4      45623.4    217.40394    217.40394 
   28000    -58243.79    -58243.79    -58502.36    -58502.36    250.07958    250.07958     45596.05     45596.05    2374.6651    2374.6651 
Loop time of 404.395 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.332 hours/ns, 2.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.61     | 403.61     | 403.61     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10908    | 0.10908    | 0.10908    |   0.0 |  0.03
Output  | 0.00013804 | 0.00013804 | 0.00013804 |   0.0 |  0.00
Modify  | 0.57891    | 0.57891    | 0.57891    |   0.0 |  0.14
Other   |            | 0.09372    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998602169581, Press = 2.68008705485504
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -58243.79    -58243.79    -58502.36    -58502.36    250.07958    250.07958     45596.05     45596.05    2374.6651    2374.6651 
   29000   -58237.035   -58237.035   -58500.228   -58500.228    254.55115    254.55115    45635.392    45635.392   -1161.0355   -1161.0355 
Loop time of 441.678 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.688 hours/ns, 2.264 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 440.8      | 440.8      | 440.8      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11847    | 0.11847    | 0.11847    |   0.0 |  0.03
Output  | 0.00015783 | 0.00015783 | 0.00015783 |   0.0 |  0.00
Modify  | 0.65816    | 0.65816    | 0.65816    |   0.0 |  0.15
Other   |            | 0.1056     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191998
Ave neighs/atom = 273.99975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.963139927694, Press = 5.50427392689228
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58237.035   -58237.035   -58500.228   -58500.228    254.55115    254.55115    45635.392    45635.392   -1161.0355   -1161.0355 
   30000   -58240.946   -58240.946    -58500.08    -58500.08    250.62502    250.62502    45651.547    45651.547   -2730.7547   -2730.7547 
Loop time of 447.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.208 hours/ns, 2.236 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.26     | 446.26     | 446.26     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11857    | 0.11857    | 0.11857    |   0.0 |  0.03
Output  | 0.00016308 | 0.00016308 | 0.00016308 |   0.0 |  0.00
Modify  | 0.66784    | 0.66784    | 0.66784    |   0.0 |  0.15
Other   |            | 0.104      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191994
Ave neighs/atom = 273.99925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.953110307712, Press = 0.584383106615024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58240.946   -58240.946    -58500.08    -58500.08    250.62502    250.62502    45651.547    45651.547   -2730.7547   -2730.7547 
   31000   -58234.908   -58234.908   -58496.482   -58496.482    252.98546    252.98546    45612.118    45612.118    1247.0748    1247.0748 
Loop time of 441.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.570 hours/ns, 2.266 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 440.38     | 440.38     | 440.38     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11561    | 0.11561    | 0.11561    |   0.0 |  0.03
Output  | 0.00013742 | 0.00013742 | 0.00013742 |   0.0 |  0.00
Modify  | 0.65778    | 0.65778    | 0.65778    |   0.0 |  0.15
Other   |            | 0.1016     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191998
Ave neighs/atom = 273.99975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.977189896562, Press = 0.685643394466373
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58234.908   -58234.908   -58496.482   -58496.482    252.98546    252.98546    45612.118    45612.118    1247.0748    1247.0748 
   32000   -58237.863   -58237.863   -58496.987   -58496.987    250.61499    250.61499    45613.008    45613.008    1097.6392    1097.6392 
Loop time of 443.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.239 hours/ns, 2.254 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 442.78     | 442.78     | 442.78     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11552    | 0.11552    | 0.11552    |   0.0 |  0.03
Output  | 0.00013979 | 0.00013979 | 0.00013979 |   0.0 |  0.00
Modify  | 0.65906    | 0.65906    | 0.65906    |   0.0 |  0.15
Other   |            | 0.1014     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191998
Ave neighs/atom = 273.99975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.990922474941, Press = 2.84130983621846
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58237.863   -58237.863   -58496.987   -58496.987    250.61499    250.61499    45613.008    45613.008    1097.6392    1097.6392 
   33000   -58235.465   -58235.465   -58499.752   -58499.752    255.60857    255.60857    45637.246    45637.246   -1260.5384   -1260.5384 
Loop time of 665.208 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.130 ns/day, 184.780 hours/ns, 1.503 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 663.9      | 663.9      | 663.9      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1734     | 0.1734     | 0.1734     |   0.0 |  0.03
Output  | 0.00015282 | 0.00015282 | 0.00015282 |   0.0 |  0.00
Modify  | 0.98185    | 0.98185    | 0.98185    |   0.0 |  0.15
Other   |            | 0.1522     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 253.051824925869, Press = 2.09358589408068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58235.465   -58235.465   -58499.752   -58499.752    255.60857    255.60857    45637.246    45637.246   -1260.5384   -1260.5384 
   34000   -58238.545   -58238.545   -58500.046   -58500.046    252.91428    252.91428    45627.477    45627.477   -457.45302   -457.45302 
Loop time of 802.188 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.830 hours/ns, 1.247 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    | 800.61     | 800.61     | 800.61     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20827    | 0.20827    | 0.20827    |   0.0 |  0.03
Output  | 0.00023597 | 0.00023597 | 0.00023597 |   0.0 |  0.00
Modify  | 1.1902     | 1.1902     | 1.1902     |   0.0 |  0.15
Other   |            | 0.1805     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.07638864889, Press = 0.59604418451192
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58238.545   -58238.545   -58500.046   -58500.046    252.91428    252.91428    45627.477    45627.477   -457.45302   -457.45302 
   35000   -58242.103   -58242.103   -58504.169   -58504.169    253.45972    253.45972    45598.374    45598.374    2085.5647    2085.5647 
Loop time of 820.804 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.105 ns/day, 228.001 hours/ns, 1.218 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 819.2      | 819.2      | 819.2      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21315    | 0.21315    | 0.21315    |   0.0 |  0.03
Output  | 0.00015276 | 0.00015276 | 0.00015276 |   0.0 |  0.00
Modify  | 1.2067     | 1.2067     | 1.2067     |   0.0 |  0.15
Other   |            | 0.183      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 253.107815284409, Press = 1.56879473821396
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58242.103   -58242.103   -58504.169   -58504.169    253.45972    253.45972    45598.374    45598.374    2085.5647    2085.5647 
   36000   -58236.153   -58236.153   -58501.446   -58501.446    256.58181    256.58181    45623.372    45623.372   -74.605151   -74.605151 
Loop time of 819.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.105 ns/day, 227.722 hours/ns, 1.220 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 818.21     | 818.21     | 818.21     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21311    | 0.21311    | 0.21311    |   0.0 |  0.03
Output  | 0.00024388 | 0.00024388 | 0.00024388 |   0.0 |  0.00
Modify  | 1.1931     | 1.1931     | 1.1931     |   0.0 |  0.15
Other   |            | 0.1797     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 253.118612795201, Press = 4.1606762731026
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58236.153   -58236.153   -58501.446   -58501.446    256.58181    256.58181    45623.372    45623.372   -74.605151   -74.605151 
   37000   -58232.511   -58232.511   -58496.172   -58496.172    255.00306    255.00306    45666.842    45666.842   -3843.8405   -3843.8405 
Loop time of 792.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.070 hours/ns, 1.262 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.7      | 790.7      | 790.7      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20581    | 0.20581    | 0.20581    |   0.0 |  0.03
Output  | 0.00023666 | 0.00023666 | 0.00023666 |   0.0 |  0.00
Modify  | 1.1628     | 1.1628     | 1.1628     |   0.0 |  0.15
Other   |            | 0.177      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191998
Ave neighs/atom = 273.99975
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 = 253.11624747077, Press = 0.778699876160538
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58232.511   -58232.511   -58496.172   -58496.172    255.00306    255.00306    45666.842    45666.842   -3843.8405   -3843.8405 
   38000   -58240.564   -58240.564    -58501.58    -58501.58      252.445      252.445    45614.744    45614.744    744.33467    744.33467 
Loop time of 882.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.098 ns/day, 245.189 hours/ns, 1.133 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 880.97     | 880.97     | 880.97     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22824    | 0.22824    | 0.22824    |   0.0 |  0.03
Output  | 0.00036588 | 0.00036588 | 0.00036588 |   0.0 |  0.00
Modify  | 1.2902     | 1.2902     | 1.2902     |   0.0 |  0.15
Other   |            | 0.188      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 253.147226589323, Press = 0.541841479489627
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58240.564   -58240.564    -58501.58    -58501.58      252.445      252.445    45614.744    45614.744    744.33467    744.33467 
   39000   -58229.033   -58229.033   -58496.436   -58496.436    258.62194    258.62194    45616.498    45616.498    902.22269    902.22269 
Loop time of 841.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.103 ns/day, 233.871 hours/ns, 1.188 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 840.3      | 840.3      | 840.3      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21916    | 0.21916    | 0.21916    |   0.0 |  0.03
Output  | 0.00023684 | 0.00023684 | 0.00023684 |   0.0 |  0.00
Modify  | 1.2342     | 1.2342     | 1.2342     |   0.0 |  0.15
Other   |            | 0.1821     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191998
Ave neighs/atom = 273.99975
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 = 253.173341368393, Press = 1.91502743006596
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58229.033   -58229.033   -58496.436   -58496.436    258.62194    258.62194    45616.498    45616.498    902.22269    902.22269 
   40000   -58241.066   -58241.066   -58503.198   -58503.198    253.52408    253.52408     45631.09     45631.09   -1051.1233   -1051.1233 
Loop time of 857.022 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.101 ns/day, 238.062 hours/ns, 1.167 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 855.35     | 855.35     | 855.35     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22166    | 0.22166    | 0.22166    |   0.0 |  0.03
Output  | 0.0002511  | 0.0002511  | 0.0002511  |   0.0 |  0.00
Modify  | 1.2466     | 1.2466     | 1.2466     |   0.0 |  0.15
Other   |            | 0.1993     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191992
Ave neighs/atom = 273.99900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.184510104185, Press = 1.89753697879656
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58241.066   -58241.066   -58503.198   -58503.198    253.52408    253.52408     45631.09     45631.09   -1051.1233   -1051.1233 
   41000   -58238.012   -58238.012   -58496.985   -58496.985    250.46918    250.46918    45635.951    45635.951   -1020.3941   -1020.3941 
Loop time of 446.026 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.896 hours/ns, 2.242 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.14     | 445.14     | 445.14     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11728    | 0.11728    | 0.11728    |   0.0 |  0.03
Output  | 0.00014037 | 0.00014037 | 0.00014037 |   0.0 |  0.00
Modify  | 0.66674    | 0.66674    | 0.66674    |   0.0 |  0.15
Other   |            | 0.1057     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 253.190513700623, Press = 0.411098287967988
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58238.012   -58238.012   -58496.985   -58496.985    250.46918    250.46918    45635.951    45635.951   -1020.3941   -1020.3941 
   42000   -58231.495   -58231.495   -58495.684   -58495.684     255.5141     255.5141     45596.41     45596.41    2812.6525    2812.6525 
Loop time of 443.203 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.112 hours/ns, 2.256 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 442.32     | 442.32     | 442.32     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11637    | 0.11637    | 0.11637    |   0.0 |  0.03
Output  | 0.00021795 | 0.00021795 | 0.00021795 |   0.0 |  0.00
Modify  | 0.66338    | 0.66338    | 0.66338    |   0.0 |  0.15
Other   |            | 0.104      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191988
Ave neighs/atom = 273.99850
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 = 253.205385085558, Press = 0.644416189122175
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58231.495   -58231.495   -58495.684   -58495.684     255.5141     255.5141     45596.41     45596.41    2812.6525    2812.6525 
   43000   -58241.474   -58241.474   -58502.954   -58502.954    252.89348    252.89348    45609.132    45609.132     1135.391     1135.391 
Loop time of 446.726 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.091 hours/ns, 2.239 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.83     | 445.83     | 445.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11769    | 0.11769    | 0.11769    |   0.0 |  0.03
Output  | 0.00013806 | 0.00013806 | 0.00013806 |   0.0 |  0.00
Modify  | 0.67739    | 0.67739    | 0.67739    |   0.0 |  0.15
Other   |            | 0.1055     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
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 = 253.222743781943, Press = 3.22021762668174
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58241.474   -58241.474   -58502.954   -58502.954    252.89348    252.89348    45609.132    45609.132     1135.391     1135.391 
   44000   -58236.059   -58236.059    -58497.71    -58497.71    253.05921    253.05921    45656.497    45656.497   -3014.4849   -3014.4849 
Loop time of 444.805 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.557 hours/ns, 2.248 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.91     | 443.91     | 443.91     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11767    | 0.11767    | 0.11767    |   0.0 |  0.03
Output  | 0.00013822 | 0.00013822 | 0.00013822 |   0.0 |  0.00
Modify  | 0.66762    | 0.66762    | 0.66762    |   0.0 |  0.15
Other   |            | 0.1061     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19200e+06 ave   2.192e+06 max   2.192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191996
Ave neighs/atom = 273.99950
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 = 253.208361160139, Press = 1.27838316402581
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 14.81 | 14.81 | 14.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58236.059   -58236.059    -58497.71    -58497.71    253.05921    253.05921    45656.497    45656.497   -3014.4849   -3014.4849 
   45000   -58243.612   -58243.612   -58503.369   -58503.369    251.22784    251.22784    45617.028    45617.028     314.3711     314.3711 
Loop time of 443.082 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.078 hours/ns, 2.257 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 442.19     | 442.19     | 442.19     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11747    | 0.11747    | 0.11747    |   0.0 |  0.03
Output  | 0.00015449 | 0.00015449 | 0.00015449 |   0.0 |  0.00
Modify  | 0.66314    | 0.66314    | 0.66314    |   0.0 |  0.15
Other   |            | 0.1061     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  2.19199e+06 ave 2.19199e+06 max 2.19199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2191990
Ave neighs/atom = 273.99875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45622.8259536857

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0