# 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 3.323440745472908*${_u_distance}
variable latticeconst_converted equal 3.323440745472908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344074547291
Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407
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 (33.234407 33.234407 33.234407)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_001
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2617731808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2617731808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2617731808 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_105449194206_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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16081.508   -16081.508    -16146.92    -16146.92       253.15       253.15    36708.262    36708.262    1903.3082    1903.3082 
    1000   -16012.785   -16012.785   -16078.296   -16078.296    253.53453    253.53453    36756.817    36756.817    3359.4243    3359.4243 
Loop time of 230.056 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.376 ns/day, 63.904 hours/ns, 4.347 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    | 229.56     | 229.56     | 229.56     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097081   | 0.097081   | 0.097081   |   0.0 |  0.04
Output  | 0.00027735 | 0.00027735 | 0.00027735 |   0.0 |  0.00
Modify  | 0.34213    | 0.34213    | 0.34213    |   0.0 |  0.15
Other   |            | 0.0603     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16012.785   -16012.785   -16078.296   -16078.296    253.53453    253.53453    36756.817    36756.817    3359.4243    3359.4243 
    2000   -16014.185   -16014.185   -16080.693   -16080.693    257.39214    257.39214      36849.9      36849.9   -1901.1104   -1901.1104 
Loop time of 229.345 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.707 hours/ns, 4.360 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    | 228.85     | 228.85     | 228.85     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09594    | 0.09594    | 0.09594    |   0.0 |  0.04
Output  | 0.00019012 | 0.00019012 | 0.00019012 |   0.0 |  0.00
Modify  | 0.3364     | 0.3364     | 0.3364     |   0.0 |  0.15
Other   |            | 0.06128    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214384.0 ave      214384 max      214384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214384
Ave neighs/atom = 107.19200
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16014.185   -16014.185   -16080.693   -16080.693    257.39214    257.39214      36849.9      36849.9   -1901.1104   -1901.1104 
    3000   -16015.189   -16015.189   -16079.756   -16079.756    249.88008    249.88008     36801.32     36801.32    642.98387    642.98387 
Loop time of 229.357 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.710 hours/ns, 4.360 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    | 228.86     | 228.86     | 228.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094646   | 0.094646   | 0.094646   |   0.0 |  0.04
Output  | 0.00019233 | 0.00019233 | 0.00019233 |   0.0 |  0.00
Modify  | 0.33534    | 0.33534    | 0.33534    |   0.0 |  0.15
Other   |            | 0.06242    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213424.0 ave      213424 max      213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.71200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16015.189   -16015.189   -16079.756   -16079.756    249.88008    249.88008     36801.32     36801.32    642.98387    642.98387 
    4000    -16017.25    -16017.25   -16083.031   -16083.031    254.57873    254.57873    36815.138    36815.138   -518.71317   -518.71317 
Loop time of 230.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.375 ns/day, 64.064 hours/ns, 4.336 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    | 230.14     | 230.14     | 230.14     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094912   | 0.094912   | 0.094912   |   0.0 |  0.04
Output  | 0.00018979 | 0.00018979 | 0.00018979 |   0.0 |  0.00
Modify  | 0.33413    | 0.33413    | 0.33413    |   0.0 |  0.14
Other   |            | 0.06069    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213568.0 ave      213568 max      213568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213568
Ave neighs/atom = 106.78400
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -16017.25    -16017.25   -16083.031   -16083.031    254.57873    254.57873    36815.138    36815.138   -518.71317   -518.71317 
    5000   -16013.725   -16013.725   -16084.471   -16084.471    273.79386    273.79386    36824.211    36824.211   -811.65044   -811.65044 
Loop time of 230.28 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.375 ns/day, 63.967 hours/ns, 4.343 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    | 229.79     | 229.79     | 229.79     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094183   | 0.094183   | 0.094183   |   0.0 |  0.04
Output  | 0.00015593 | 0.00015593 | 0.00015593 |   0.0 |  0.00
Modify  | 0.33502    | 0.33502    | 0.33502    |   0.0 |  0.15
Other   |            | 0.06039    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213424.0 ave      213424 max      213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.71200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 255.337458209723, Press = 35.7816836202923
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16013.725   -16013.725   -16084.471   -16084.471    273.79386    273.79386    36824.211    36824.211   -811.65044   -811.65044 
    6000   -16015.485   -16015.485   -16084.717   -16084.717    267.93578    267.93578    36803.284    36803.284    108.45692    108.45692 
Loop time of 228.818 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.561 hours/ns, 4.370 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.31     | 228.31     | 228.31     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094236   | 0.094236   | 0.094236   |   0.0 |  0.04
Output  | 0.00018989 | 0.00018989 | 0.00018989 |   0.0 |  0.00
Modify  | 0.3507     | 0.3507     | 0.3507     |   0.0 |  0.15
Other   |            | 0.06191    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213810.0 ave      213810 max      213810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213810
Ave neighs/atom = 106.90500
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 = 253.918515428746, Press = -15.7503900579691
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16015.485   -16015.485   -16084.717   -16084.717    267.93578    267.93578    36803.284    36803.284    108.45692    108.45692 
    7000   -16017.795   -16017.795   -16079.388   -16079.388    238.37243    238.37243    36851.604    36851.604   -1935.6991   -1935.6991 
Loop time of 229.037 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.621 hours/ns, 4.366 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    | 228.53     | 228.53     | 228.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093788   | 0.093788   | 0.093788   |   0.0 |  0.04
Output  | 0.000154   | 0.000154   | 0.000154   |   0.0 |  0.00
Modify  | 0.35104    | 0.35104    | 0.35104    |   0.0 |  0.15
Other   |            | 0.0621     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214024.0 ave      214024 max      214024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214024
Ave neighs/atom = 107.01200
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 = 252.810578052934, Press = 13.8834012227989
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16017.795   -16017.795   -16079.388   -16079.388    238.37243    238.37243    36851.604    36851.604   -1935.6991   -1935.6991 
    8000   -16014.003   -16014.003   -16082.955   -16082.955    266.85419    266.85419    36823.129    36823.129   -853.08526   -853.08526 
Loop time of 228.733 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.537 hours/ns, 4.372 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    | 228.23     | 228.23     | 228.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094334   | 0.094334   | 0.094334   |   0.0 |  0.04
Output  | 0.00015447 | 0.00015447 | 0.00015447 |   0.0 |  0.00
Modify  | 0.35104    | 0.35104    | 0.35104    |   0.0 |  0.15
Other   |            | 0.06167    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      212508.0 ave      212508 max      212508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212508
Ave neighs/atom = 106.25400
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 = 252.703873858981, Press = 17.1168544254834
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16014.003   -16014.003   -16082.955   -16082.955    266.85419    266.85419    36823.129    36823.129   -853.08526   -853.08526 
    9000   -16017.296   -16017.296   -16081.184   -16081.184     247.2522     247.2522    36790.398    36790.398    1044.1105    1044.1105 
Loop time of 228.647 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.513 hours/ns, 4.374 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    | 228.14     | 228.14     | 228.14     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093812   | 0.093812   | 0.093812   |   0.0 |  0.04
Output  | 0.00019974 | 0.00019974 | 0.00019974 |   0.0 |  0.00
Modify  | 0.34963    | 0.34963    | 0.34963    |   0.0 |  0.15
Other   |            | 0.06201    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213646.0 ave      213646 max      213646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213646
Ave neighs/atom = 106.82300
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 = 252.750256894331, Press = -1.65854946522894
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16017.296   -16017.296   -16081.184   -16081.184     247.2522     247.2522    36790.398    36790.398    1044.1105    1044.1105 
   10000   -16014.697   -16014.697   -16085.068   -16085.068    272.34286    272.34286    36782.594    36782.594    1389.3958    1389.3958 
Loop time of 228.737 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.538 hours/ns, 4.372 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    | 228.23     | 228.23     | 228.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094271   | 0.094271   | 0.094271   |   0.0 |  0.04
Output  | 0.00015473 | 0.00015473 | 0.00015473 |   0.0 |  0.00
Modify  | 0.35055    | 0.35055    | 0.35055    |   0.0 |  0.15
Other   |            | 0.06198    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213980.0 ave      213980 max      213980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213980
Ave neighs/atom = 106.99000
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 = 252.498556745465, Press = 6.74856412907366
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16014.697   -16014.697   -16085.068   -16085.068    272.34286    272.34286    36782.594    36782.594    1389.3958    1389.3958 
   11000   -16015.912   -16015.912    -16076.47    -16076.47    234.36379    234.36379    36761.601    36761.601    2866.5257    2866.5257 
Loop time of 228.846 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.568 hours/ns, 4.370 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.34     | 228.34     | 228.34     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094037   | 0.094037   | 0.094037   |   0.0 |  0.04
Output  | 0.00015597 | 0.00015597 | 0.00015597 |   0.0 |  0.00
Modify  | 0.35051    | 0.35051    | 0.35051    |   0.0 |  0.15
Other   |            | 0.06225    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214712.0 ave      214712 max      214712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214712
Ave neighs/atom = 107.35600
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 = 252.654243946434, Press = 7.66402733396167
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16015.912   -16015.912    -16076.47    -16076.47    234.36379    234.36379    36761.601    36761.601    2866.5257    2866.5257 
   12000   -16010.933   -16010.933   -16082.622   -16082.622    277.44572    277.44572    36841.704    36841.704   -1419.3679   -1419.3679 
Loop time of 228.82 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.561 hours/ns, 4.370 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.31     | 228.31     | 228.31     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093704   | 0.093704   | 0.093704   |   0.0 |  0.04
Output  | 0.00019945 | 0.00019945 | 0.00019945 |   0.0 |  0.00
Modify  | 0.34936    | 0.34936    | 0.34936    |   0.0 |  0.15
Other   |            | 0.06231    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214084.0 ave      214084 max      214084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214084
Ave neighs/atom = 107.04200
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 = 252.823866961865, Press = 11.6112060046468
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16010.933   -16010.933   -16082.622   -16082.622    277.44572    277.44572    36841.704    36841.704   -1419.3679   -1419.3679 
   13000   -16016.197   -16016.197   -16080.116   -16080.116    247.37403    247.37403      36819.3      36819.3   -497.94133   -497.94133 
Loop time of 228.779 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.550 hours/ns, 4.371 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    | 228.27     | 228.27     | 228.27     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094133   | 0.094133   | 0.094133   |   0.0 |  0.04
Output  | 0.00015547 | 0.00015547 | 0.00015547 |   0.0 |  0.00
Modify  | 0.35008    | 0.35008    | 0.35008    |   0.0 |  0.15
Other   |            | 0.06179    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213384.0 ave      213384 max      213384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213384
Ave neighs/atom = 106.69200
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 = 253.090295885358, Press = 2.37128776217721
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16016.197   -16016.197   -16080.116   -16080.116    247.37403    247.37403      36819.3      36819.3   -497.94133   -497.94133 
   14000   -16016.647   -16016.647   -16079.973   -16079.973    245.07724    245.07724     36808.21     36808.21    359.51965    359.51965 
Loop time of 229.186 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.663 hours/ns, 4.363 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    | 228.68     | 228.68     | 228.68     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094104   | 0.094104   | 0.094104   |   0.0 |  0.04
Output  | 0.0001535  | 0.0001535  | 0.0001535  |   0.0 |  0.00
Modify  | 0.35132    | 0.35132    | 0.35132    |   0.0 |  0.15
Other   |            | 0.0621     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213366.0 ave      213366 max      213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.68300
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 = 252.888504473585, Press = 2.07189921689692
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16016.647   -16016.647   -16079.973   -16079.973    245.07724    245.07724     36808.21     36808.21    359.51965    359.51965 
   15000   -16014.887   -16014.887   -16081.054   -16081.054    256.07332    256.07332    36815.504    36815.504   -183.83789   -183.83789 
Loop time of 228.834 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.565 hours/ns, 4.370 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.33     | 228.33     | 228.33     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093836   | 0.093836   | 0.093836   |   0.0 |  0.04
Output  | 0.00043717 | 0.00043717 | 0.00043717 |   0.0 |  0.00
Modify  | 0.34994    | 0.34994    | 0.34994    |   0.0 |  0.15
Other   |            | 0.06137    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213628.0 ave      213628 max      213628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213628
Ave neighs/atom = 106.81400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.969702341854, Press = 3.98214440558135
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16014.887   -16014.887   -16081.054   -16081.054    256.07332    256.07332    36815.504    36815.504   -183.83789   -183.83789 
   16000   -16015.173   -16015.173   -16081.592   -16081.592    257.04535    257.04535     36797.38     36797.38    624.12217    624.12217 
Loop time of 228.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.508 hours/ns, 4.374 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    | 228.12     | 228.12     | 228.12     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093351   | 0.093351   | 0.093351   |   0.0 |  0.04
Output  | 0.00015643 | 0.00015643 | 0.00015643 |   0.0 |  0.00
Modify  | 0.35056    | 0.35056    | 0.35056    |   0.0 |  0.15
Other   |            | 0.06167    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213656.0 ave      213656 max      213656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213656
Ave neighs/atom = 106.82800
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 = 253.022682083678, Press = 5.11577319479181
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16015.173   -16015.173   -16081.592   -16081.592    257.04535    257.04535     36797.38     36797.38    624.12217    624.12217 
   17000   -16013.636   -16013.636   -16080.181   -16080.181    257.53531    257.53531    36813.626    36813.626    21.965972    21.965972 
Loop time of 228.823 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.378 ns/day, 63.562 hours/ns, 4.370 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.32     | 228.32     | 228.32     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093836   | 0.093836   | 0.093836   |   0.0 |  0.04
Output  | 0.00015384 | 0.00015384 | 0.00015384 |   0.0 |  0.00
Modify  | 0.34898    | 0.34898    | 0.34898    |   0.0 |  0.15
Other   |            | 0.0619     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214032.0 ave      214032 max      214032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214032
Ave neighs/atom = 107.01600
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 = 253.055214281132, Press = -0.987723807508632
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16013.636   -16013.636   -16080.181   -16080.181    257.53531    257.53531    36813.626    36813.626    21.965972    21.965972 
   18000    -16015.82    -16015.82   -16082.862   -16082.862    259.46037    259.46037    36854.852    36854.852   -2457.3615   -2457.3615 
Loop time of 229.322 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.701 hours/ns, 4.361 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    | 228.81     | 228.81     | 228.81     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094622   | 0.094622   | 0.094622   |   0.0 |  0.04
Output  | 0.00015296 | 0.00015296 | 0.00015296 |   0.0 |  0.00
Modify  | 0.3535     | 0.3535     | 0.3535     |   0.0 |  0.15
Other   |            | 0.06183    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213670.0 ave      213670 max      213670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213670
Ave neighs/atom = 106.83500
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 = 253.127395504843, Press = 0.404884231026261
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16015.82    -16015.82   -16082.862   -16082.862    259.46037    259.46037    36854.852    36854.852   -2457.3615   -2457.3615 
   19000   -16016.085   -16016.085   -16079.336   -16079.336    244.78841    244.78841    36799.032    36799.032     578.1122     578.1122 
Loop time of 229.288 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.691 hours/ns, 4.361 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    | 228.78     | 228.78     | 228.78     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094314   | 0.094314   | 0.094314   |   0.0 |  0.04
Output  | 0.00015474 | 0.00015474 | 0.00015474 |   0.0 |  0.00
Modify  | 0.35312    | 0.35312    | 0.35312    |   0.0 |  0.15
Other   |            | 0.06104    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213224.0 ave      213224 max      213224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213224
Ave neighs/atom = 106.61200
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 = 253.167094294821, Press = 4.95159445460197
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16016.085   -16016.085   -16079.336   -16079.336    244.78841    244.78841    36799.032    36799.032     578.1122     578.1122 
   20000   -16016.504   -16016.504   -16081.081   -16081.081    249.91946    249.91946    36815.873    36815.873   -80.797315   -80.797315 
Loop time of 228.904 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.584 hours/ns, 4.369 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    | 228.4      | 228.4      | 228.4      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093758   | 0.093758   | 0.093758   |   0.0 |  0.04
Output  | 0.00019241 | 0.00019241 | 0.00019241 |   0.0 |  0.00
Modify  | 0.34941    | 0.34941    | 0.34941    |   0.0 |  0.15
Other   |            | 0.06082    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213496.0 ave      213496 max      213496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213496
Ave neighs/atom = 106.74800
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 = 253.159125190923, Press = 3.64513080641519
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16016.504   -16016.504   -16081.081   -16081.081    249.91946    249.91946    36815.873    36815.873   -80.797315   -80.797315 
   21000   -16015.326   -16015.326   -16079.629   -16079.629    248.85685    248.85685     36732.57     36732.57    4143.3798    4143.3798 
Loop time of 229.213 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.377 ns/day, 63.670 hours/ns, 4.363 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    | 228.7      | 228.7      | 228.7      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094882   | 0.094882   | 0.094882   |   0.0 |  0.04
Output  | 0.00015363 | 0.00015363 | 0.00015363 |   0.0 |  0.00
Modify  | 0.35271    | 0.35271    | 0.35271    |   0.0 |  0.15
Other   |            | 0.06092    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213450.0 ave      213450 max      213450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213450
Ave neighs/atom = 106.72500
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 = 253.163911568439, Press = -0.412907925318778
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16015.326   -16015.326   -16079.629   -16079.629    248.85685    248.85685     36732.57     36732.57    4143.3798    4143.3798 
   22000   -16017.238   -16017.238   -16081.541   -16081.541    248.86095    248.86095    36812.321    36812.321   -87.140452   -87.140452 
Loop time of 230.307 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.375 ns/day, 63.974 hours/ns, 4.342 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    | 229.79     | 229.79     | 229.79     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095828   | 0.095828   | 0.095828   |   0.0 |  0.04
Output  | 0.00018608 | 0.00018608 | 0.00018608 |   0.0 |  0.00
Modify  | 0.35579    | 0.35579    | 0.35579    |   0.0 |  0.15
Other   |            | 0.06143    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214550.0 ave      214550 max      214550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214550
Ave neighs/atom = 107.27500
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 = 253.165938742705, Press = 1.40629923884406
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16017.238   -16017.238   -16081.541   -16081.541    248.86095    248.86095    36812.321    36812.321   -87.140452   -87.140452 
   23000   -16016.236   -16016.236   -16075.691   -16075.691    230.09725    230.09725    36876.886    36876.886    -3055.137    -3055.137 
Loop time of 229.545 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.376 ns/day, 63.762 hours/ns, 4.356 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    | 229.03     | 229.03     | 229.03     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095289   | 0.095289   | 0.095289   |   0.0 |  0.04
Output  | 0.00015333 | 0.00015333 | 0.00015333 |   0.0 |  0.00
Modify  | 0.35425    | 0.35425    | 0.35425    |   0.0 |  0.15
Other   |            | 0.06157    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213366.0 ave      213366 max      213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.68300
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 = 253.177263932822, Press = 0.650802402585475
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16016.236   -16016.236   -16075.691   -16075.691    230.09725    230.09725    36876.886    36876.886    -3055.137    -3055.137 
   24000    -16013.22    -16013.22   -16079.303   -16079.303    255.74739    255.74739    36800.651    36800.651    712.88479    712.88479 
Loop time of 249.014 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.347 ns/day, 69.170 hours/ns, 4.016 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.44     | 248.44     | 248.44     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1035     | 0.1035     | 0.1035     |   0.0 |  0.04
Output  | 0.00018829 | 0.00018829 | 0.00018829 |   0.0 |  0.00
Modify  | 0.40732    | 0.40732    | 0.40732    |   0.0 |  0.16
Other   |            | 0.0661     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      212520.0 ave      212520 max      212520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212520
Ave neighs/atom = 106.26000
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 = 253.129576045979, Press = 3.23759265657455
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -16013.22    -16013.22   -16079.303   -16079.303    255.74739    255.74739    36800.651    36800.651    712.88479    712.88479 
   25000   -16015.385   -16015.385    -16079.97    -16079.97    249.95096    249.95096    36822.893    36822.893   -342.85715   -342.85715 
Loop time of 261.332 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.592 hours/ns, 3.827 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    | 260.71     | 260.71     | 260.71     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1079     | 0.1079     | 0.1079     |   0.0 |  0.04
Output  | 0.00015518 | 0.00015518 | 0.00015518 |   0.0 |  0.00
Modify  | 0.44738    | 0.44738    | 0.44738    |   0.0 |  0.17
Other   |            | 0.06837    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213644.0 ave      213644 max      213644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213644
Ave neighs/atom = 106.82200
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 = 253.178913733802, Press = 2.79115936467471
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16015.385   -16015.385    -16079.97    -16079.97    249.95096    249.95096    36822.893    36822.893   -342.85715   -342.85715 
   26000   -16014.544   -16014.544   -16080.205   -16080.205     254.1146     254.1146    36778.229    36778.229    1896.5808    1896.5808 
Loop time of 261.344 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.595 hours/ns, 3.826 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    | 260.73     | 260.73     | 260.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10747    | 0.10747    | 0.10747    |   0.0 |  0.04
Output  | 0.00018813 | 0.00018813 | 0.00018813 |   0.0 |  0.00
Modify  | 0.44186    | 0.44186    | 0.44186    |   0.0 |  0.17
Other   |            | 0.06796    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213576.0 ave      213576 max      213576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213576
Ave neighs/atom = 106.78800
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 = 253.148059808978, Press = 1.69621153789013
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16014.544   -16014.544   -16080.205   -16080.205     254.1146     254.1146    36778.229    36778.229    1896.5808    1896.5808 
   27000   -16013.203   -16013.203   -16079.674   -16079.674    257.24859    257.24859    36793.624    36793.624    1132.2778    1132.2778 
Loop time of 260.74 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.428 hours/ns, 3.835 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    | 260.12     | 260.12     | 260.12     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10812    | 0.10812    | 0.10812    |   0.0 |  0.04
Output  | 0.00018805 | 0.00018805 | 0.00018805 |   0.0 |  0.00
Modify  | 0.44101    | 0.44101    | 0.44101    |   0.0 |  0.17
Other   |            | 0.06789    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214472.0 ave      214472 max      214472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214472
Ave neighs/atom = 107.23600
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 = 253.139352869776, Press = 0.714691824244356
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16013.203   -16013.203   -16079.674   -16079.674    257.24859    257.24859    36793.624    36793.624    1132.2778    1132.2778 
   28000   -16017.269   -16017.269   -16077.321   -16077.321     232.4077     232.4077    36852.931    36852.931   -1798.7976   -1798.7976 
Loop time of 260.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.332 ns/day, 72.387 hours/ns, 3.837 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    | 259.97     | 259.97     | 259.97     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1073     | 0.1073     | 0.1073     |   0.0 |  0.04
Output  | 0.00015393 | 0.00015393 | 0.00015393 |   0.0 |  0.00
Modify  | 0.44401    | 0.44401    | 0.44401    |   0.0 |  0.17
Other   |            | 0.06777    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      214058.0 ave      214058 max      214058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214058
Ave neighs/atom = 107.02900
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 = 253.114222921815, Press = 0.576764303172523
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16017.269   -16017.269   -16077.321   -16077.321     232.4077     232.4077    36852.931    36852.931   -1798.7976   -1798.7976 
   29000   -16013.297   -16013.297   -16078.734   -16078.734    253.24817    253.24817      36781.2      36781.2    1811.7343    1811.7343 
Loop time of 261.329 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.591 hours/ns, 3.827 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    | 260.71     | 260.71     | 260.71     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10654    | 0.10654    | 0.10654    |   0.0 |  0.04
Output  | 0.00018667 | 0.00018667 | 0.00018667 |   0.0 |  0.00
Modify  | 0.4402     | 0.4402     | 0.4402     |   0.0 |  0.17
Other   |            | 0.06762    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      212644.0 ave      212644 max      212644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212644
Ave neighs/atom = 106.32200
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 = 253.145698214407, Press = 2.72900991811539
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16013.297   -16013.297   -16078.734   -16078.734    253.24817    253.24817      36781.2      36781.2    1811.7343    1811.7343 
   30000   -16015.082   -16015.082   -16081.166   -16081.166    255.75472    255.75472    36811.298    36811.298    145.43435    145.43435 
Loop time of 261.344 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.595 hours/ns, 3.826 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    | 260.73     | 260.73     | 260.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10625    | 0.10625    | 0.10625    |   0.0 |  0.04
Output  | 0.00018547 | 0.00018547 | 0.00018547 |   0.0 |  0.00
Modify  | 0.44381    | 0.44381    | 0.44381    |   0.0 |  0.17
Other   |            | 0.06783    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213854.0 ave      213854 max      213854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213854
Ave neighs/atom = 106.92700
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 = 253.197310040257, Press = 0.495951324665404
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16015.082   -16015.082   -16081.166   -16081.166    255.75472    255.75472    36811.298    36811.298    145.43435    145.43435 
   31000   -16016.995   -16016.995   -16080.529   -16080.529    245.88338    245.88338    36839.427    36839.427   -1626.9038   -1626.9038 
Loop time of 260.825 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.451 hours/ns, 3.834 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    | 260.21     | 260.21     | 260.21     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10693    | 0.10693    | 0.10693    |   0.0 |  0.04
Output  | 0.00018735 | 0.00018735 | 0.00018735 |   0.0 |  0.00
Modify  | 0.44098    | 0.44098    | 0.44098    |   0.0 |  0.17
Other   |            | 0.06802    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213694.0 ave      213694 max      213694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213694
Ave neighs/atom = 106.84700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.152252949015, Press = 0.444153865588829
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16016.995   -16016.995   -16080.529   -16080.529    245.88338    245.88338    36839.427    36839.427   -1626.9038   -1626.9038 
   32000    -16015.19    -16015.19   -16079.395   -16079.395    248.48187    248.48187    36810.183    36810.183    274.96491    274.96491 
Loop time of 260.891 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.470 hours/ns, 3.833 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    | 260.27     | 260.27     | 260.27     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10713    | 0.10713    | 0.10713    |   0.0 |  0.04
Output  | 0.00015287 | 0.00015287 | 0.00015287 |   0.0 |  0.00
Modify  | 0.4434     | 0.4434     | 0.4434     |   0.0 |  0.17
Other   |            | 0.06754    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213204.0 ave      213204 max      213204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213204
Ave neighs/atom = 106.60200
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 = 253.142040427502, Press = 1.75365836790483
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -16015.19    -16015.19   -16079.395   -16079.395    248.48187    248.48187    36810.183    36810.183    274.96491    274.96491 
   33000    -16017.88    -16017.88    -16080.35    -16080.35    241.76639    241.76639    36779.444    36779.444    1746.1805    1746.1805 
Loop time of 260.879 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.331 ns/day, 72.466 hours/ns, 3.833 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    | 260.26     | 260.26     | 260.26     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10717    | 0.10717    | 0.10717    |   0.0 |  0.04
Output  | 0.00015376 | 0.00015376 | 0.00015376 |   0.0 |  0.00
Modify  | 0.44528    | 0.44528    | 0.44528    |   0.0 |  0.17
Other   |            | 0.0677     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213638.0 ave      213638 max      213638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213638
Ave neighs/atom = 106.81900
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 = 253.079631974398, Press = 0.925629939487425
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -16017.88    -16017.88    -16080.35    -16080.35    241.76639    241.76639    36779.444    36779.444    1746.1805    1746.1805 
   34000   -16016.472   -16016.472   -16080.254   -16080.254    246.84406    246.84406    36791.352    36791.352    1096.8168    1096.8168 
Loop time of 251.369 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.344 ns/day, 69.825 hours/ns, 3.978 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    | 250.78     | 250.78     | 250.78     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10288    | 0.10288    | 0.10288    |   0.0 |  0.04
Output  | 0.00018968 | 0.00018968 | 0.00018968 |   0.0 |  0.00
Modify  | 0.41754    | 0.41754    | 0.41754    |   0.0 |  0.17
Other   |            | 0.06628    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213644.0 ave      213644 max      213644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213644
Ave neighs/atom = 106.82200
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 = 253.125654858382, Press = 0.939803783273124
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -16016.472   -16016.472   -16080.254   -16080.254    246.84406    246.84406    36791.352    36791.352    1096.8168    1096.8168 
   35000   -16015.051   -16015.051   -16080.155   -16080.155     251.9601     251.9601    36816.944    36816.944   -104.44139   -104.44139 
Loop time of 259.886 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.332 ns/day, 72.191 hours/ns, 3.848 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    | 259.27     | 259.27     | 259.27     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10613    | 0.10613    | 0.10613    |   0.0 |  0.04
Output  | 0.00018749 | 0.00018749 | 0.00018749 |   0.0 |  0.00
Modify  | 0.44114    | 0.44114    | 0.44114    |   0.0 |  0.17
Other   |            | 0.06746    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213616.0 ave      213616 max      213616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213616
Ave neighs/atom = 106.80800
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 = 253.069280968737, Press = 1.75585973647048
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16015.051   -16015.051   -16080.155   -16080.155     251.9601     251.9601    36816.944    36816.944   -104.44139   -104.44139 
   36000   -16016.128   -16016.128     -16081.9     -16081.9    254.54531    254.54531    36805.002    36805.002    280.51948    280.51948 
Loop time of 229.976 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.376 ns/day, 63.882 hours/ns, 4.348 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 229.47     | 229.47     | 229.47     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093644   | 0.093644   | 0.093644   |   0.0 |  0.04
Output  | 0.00020123 | 0.00020123 | 0.00020123 |   0.0 |  0.00
Modify  | 0.35485    | 0.35485    | 0.35485    |   0.0 |  0.15
Other   |            | 0.06244    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      213374.0 ave      213374 max      213374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213374
Ave neighs/atom = 106.68700
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
36812.8112210729

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0