# 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 3.031088903546333*${_u_distance}
variable latticeconst_converted equal 3.031088903546333*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108890354633
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  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 (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtV__MO_912978207512_001
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.129123109    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.129123109/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.129123109/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.129123109/(1*1*${_u_distance})
variable      V0_metal equal 27848.129123109/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.129123109*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.129123109 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_912978207512_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10529.421   -10529.421       -10600       -10600       273.15       273.15    27848.129    27848.129    2707.0949    2707.0949 
    1000   -10453.201   -10453.201   -10529.545   -10529.545    295.45862    295.45862    28071.556    28071.556   -2538.7049   -2538.7049 
Loop time of 170.466 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.507 ns/day, 47.352 hours/ns, 5.866 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    | 169.95     | 169.95     | 169.95     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099201   | 0.099201   | 0.099201   |   0.0 |  0.06
Output  | 0.00023674 | 0.00023674 | 0.00023674 |   0.0 |  0.00
Modify  | 0.35536    | 0.35536    | 0.35536    |   0.0 |  0.21
Other   |            | 0.05918    |            |       |  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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10453.201   -10453.201   -10529.545   -10529.545    295.45862    295.45862    28071.556    28071.556   -2538.7049   -2538.7049 
    2000   -10456.006   -10456.006   -10529.297   -10529.297    283.64539    283.64539    28006.912    28006.912    1063.0686    1063.0686 
Loop time of 177.87 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.486 ns/day, 49.408 hours/ns, 5.622 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    | 177.34     | 177.34     | 177.34     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099939   | 0.099939   | 0.099939   |   0.0 |  0.06
Output  | 0.00019235 | 0.00019235 | 0.00019235 |   0.0 |  0.00
Modify  | 0.36678    | 0.36678    | 0.36678    |   0.0 |  0.21
Other   |            | 0.06051    |            |       |  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:      133782.0 ave      133782 max      133782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133782
Ave neighs/atom = 66.891000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10456.006   -10456.006   -10529.297   -10529.297    283.64539    283.64539    28006.912    28006.912    1063.0686    1063.0686 
    3000   -10455.792   -10455.792    -10526.15    -10526.15    272.29216    272.29216    28023.426    28023.426    428.64544    428.64544 
Loop time of 181.741 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.475 ns/day, 50.484 hours/ns, 5.502 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    | 181.21     | 181.21     | 181.21     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10181    | 0.10181    | 0.10181    |   0.0 |  0.06
Output  | 0.00019424 | 0.00019424 | 0.00019424 |   0.0 |  0.00
Modify  | 0.37259    | 0.37259    | 0.37259    |   0.0 |  0.21
Other   |            | 0.06089    |            |       |  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:      134412.0 ave      134412 max      134412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134412
Ave neighs/atom = 67.206000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10455.792   -10455.792    -10526.15    -10526.15    272.29216    272.29216    28023.426    28023.426    428.64544    428.64544 
    4000   -10455.159   -10455.159   -10523.645   -10523.645    265.04489    265.04489    28036.601    28036.601   -479.83249   -479.83249 
Loop time of 179.455 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.481 ns/day, 49.849 hours/ns, 5.572 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    | 178.93     | 178.93     | 178.93     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10042    | 0.10042    | 0.10042    |   0.0 |  0.06
Output  | 0.00019208 | 0.00019208 | 0.00019208 |   0.0 |  0.00
Modify  | 0.36609    | 0.36609    | 0.36609    |   0.0 |  0.20
Other   |            | 0.06028    |            |       |  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:      134484.0 ave      134484 max      134484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134484
Ave neighs/atom = 67.242000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10455.159   -10455.159   -10523.645   -10523.645    265.04489    265.04489    28036.601    28036.601   -479.83249   -479.83249 
    5000   -10455.351   -10455.351   -10523.985   -10523.985    265.62378    265.62378    28002.353    28002.353    1577.2521    1577.2521 
Loop time of 180.894 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.478 ns/day, 50.248 hours/ns, 5.528 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    | 180.36     | 180.36     | 180.36     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10133    | 0.10133    | 0.10133    |   0.0 |  0.06
Output  | 0.00015318 | 0.00015318 | 0.00015318 |   0.0 |  0.00
Modify  | 0.37039    | 0.37039    | 0.37039    |   0.0 |  0.20
Other   |            | 0.06066    |            |       |  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:      134722.0 ave      134722 max      134722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134722
Ave neighs/atom = 67.361000
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 = 275.643301068479, Press = -844.883530621416
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10455.351   -10455.351   -10523.985   -10523.985    265.62378    265.62378    28002.353    28002.353    1577.2521    1577.2521 
    6000   -10454.778   -10454.778   -10524.635   -10524.635    270.35401    270.35401    28068.948    28068.948   -2374.3802   -2374.3802 
Loop time of 179.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.482 ns/day, 49.758 hours/ns, 5.583 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    | 178.59     | 178.59     | 178.59     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10025    | 0.10025    | 0.10025    |   0.0 |  0.06
Output  | 0.00015569 | 0.00015569 | 0.00015569 |   0.0 |  0.00
Modify  | 0.38189    | 0.38189    | 0.38189    |   0.0 |  0.21
Other   |            | 0.05937    |            |       |  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:      134838.0 ave      134838 max      134838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134838
Ave neighs/atom = 67.419000
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 = 272.764413756049, Press = -12.1634152511574
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10454.778   -10454.778   -10524.635   -10524.635    270.35401    270.35401    28068.948    28068.948   -2374.3802   -2374.3802 
    7000   -10457.055   -10457.055   -10530.157   -10530.157    282.91313    282.91313    27977.844    27977.844    2525.4949    2525.4949 
Loop time of 179.085 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.482 ns/day, 49.746 hours/ns, 5.584 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    | 178.54     | 178.54     | 178.54     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099844   | 0.099844   | 0.099844   |   0.0 |  0.06
Output  | 0.00015301 | 0.00015301 | 0.00015301 |   0.0 |  0.00
Modify  | 0.38117    | 0.38117    | 0.38117    |   0.0 |  0.21
Other   |            | 0.05989    |            |       |  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:      134440.0 ave      134440 max      134440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134440
Ave neighs/atom = 67.220000
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 = 273.111861730414, Press = -22.2479595124859
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10457.055   -10457.055   -10530.157   -10530.157    282.91313    282.91313    27977.844    27977.844    2525.4949    2525.4949 
    8000   -10453.844   -10453.844   -10527.611   -10527.611    285.48654    285.48654    28055.693    28055.693   -1464.9696   -1464.9696 
Loop time of 181.102 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.477 ns/day, 50.306 hours/ns, 5.522 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    | 180.55     | 180.55     | 180.55     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10078    | 0.10078    | 0.10078    |   0.0 |  0.06
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.39005    | 0.39005    | 0.39005    |   0.0 |  0.22
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:      134574.0 ave      134574 max      134574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134574
Ave neighs/atom = 67.287000
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 = 273.236079897913, Press = -15.1281238220888
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10453.844   -10453.844   -10527.611   -10527.611    285.48654    285.48654    28055.693    28055.693   -1464.9696   -1464.9696 
    9000   -10456.371   -10456.371   -10526.868   -10526.868    272.83145    272.83145     28014.36     28014.36    499.81122    499.81122 
Loop time of 180.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.478 ns/day, 50.224 hours/ns, 5.531 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    | 180.26     | 180.26     | 180.26     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.06
Output  | 0.00022015 | 0.00022015 | 0.00022015 |   0.0 |  0.00
Modify  | 0.38505    | 0.38505    | 0.38505    |   0.0 |  0.21
Other   |            | 0.06015    |            |       |  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:      133966.0 ave      133966 max      133966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133966
Ave neighs/atom = 66.983000
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 = 273.328414808758, Press = -7.40306169561738
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10456.371   -10456.371   -10526.868   -10526.868    272.83145    272.83145     28014.36     28014.36    499.81122    499.81122 
   10000   -10455.085   -10455.085     -10524.6     -10524.6    269.03036    269.03036    28033.579    28033.579    -200.0178    -200.0178 
Loop time of 182.453 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.474 ns/day, 50.681 hours/ns, 5.481 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    | 181.9      | 181.9      | 181.9      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10194    | 0.10194    | 0.10194    |   0.0 |  0.06
Output  | 0.00015483 | 0.00015483 | 0.00015483 |   0.0 |  0.00
Modify  | 0.39084    | 0.39084    | 0.39084    |   0.0 |  0.21
Other   |            | 0.06058    |            |       |  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:      134600.0 ave      134600 max      134600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134600
Ave neighs/atom = 67.300000
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 = 273.152662292003, Press = -11.2830007203459
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10455.085   -10455.085     -10524.6     -10524.6    269.03036    269.03036    28033.579    28033.579    -200.0178    -200.0178 
   11000   -10456.432   -10456.432   -10524.456   -10524.456    263.26009    263.26009    28022.762    28022.762    367.49604    367.49604 
Loop time of 181.196 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.477 ns/day, 50.332 hours/ns, 5.519 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    | 180.65     | 180.65     | 180.65     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099897   | 0.099897   | 0.099897   |   0.0 |  0.06
Output  | 0.00015715 | 0.00015715 | 0.00015715 |   0.0 |  0.00
Modify  | 0.38727    | 0.38727    | 0.38727    |   0.0 |  0.21
Other   |            | 0.06049    |            |       |  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:      134488.0 ave      134488 max      134488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134488
Ave neighs/atom = 67.244000
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 = 273.125613681382, Press = -5.38185099267487
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10456.432   -10456.432   -10524.456   -10524.456    263.26009    263.26009    28022.762    28022.762    367.49604    367.49604 
   12000   -10455.516   -10455.516   -10525.039   -10525.039    269.06229    269.06229     28028.04     28028.04    222.16915    222.16915 
Loop time of 181.604 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.476 ns/day, 50.445 hours/ns, 5.506 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    | 181.06     | 181.06     | 181.06     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10074    | 0.10074    | 0.10074    |   0.0 |  0.06
Output  | 0.00021573 | 0.00021573 | 0.00021573 |   0.0 |  0.00
Modify  | 0.3867     | 0.3867     | 0.3867     |   0.0 |  0.21
Other   |            | 0.06044    |            |       |  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:      134788.0 ave      134788 max      134788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134788
Ave neighs/atom = 67.394000
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 = 273.151057245701, Press = -8.50185787112788
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10455.516   -10455.516   -10525.039   -10525.039    269.06229    269.06229     28028.04     28028.04    222.16915    222.16915 
   13000   -10455.146   -10455.146   -10525.075   -10525.075    270.63105    270.63105    28035.781    28035.781   -416.72634   -416.72634 
Loop time of 182.045 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.475 ns/day, 50.568 hours/ns, 5.493 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    | 181.49     | 181.49     | 181.49     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10223    | 0.10223    | 0.10223    |   0.0 |  0.06
Output  | 0.00015501 | 0.00015501 | 0.00015501 |   0.0 |  0.00
Modify  | 0.39626    | 0.39626    | 0.39626    |   0.0 |  0.22
Other   |            | 0.06111    |            |       |  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:      134558.0 ave      134558 max      134558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134558
Ave neighs/atom = 67.279000
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 = 273.267813596763, Press = -4.47113237974584
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10455.146   -10455.146   -10525.075   -10525.075    270.63105    270.63105    28035.781    28035.781   -416.72634   -416.72634 
   14000   -10453.949   -10453.949   -10525.952   -10525.952    278.65764    278.65764    28011.192    28011.192    924.18823    924.18823 
Loop time of 184.728 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.468 ns/day, 51.313 hours/ns, 5.413 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    | 184.16     | 184.16     | 184.16     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.06
Output  | 0.00020106 | 0.00020106 | 0.00020106 |   0.0 |  0.00
Modify  | 0.40519    | 0.40519    | 0.40519    |   0.0 |  0.22
Other   |            | 0.06142    |            |       |  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:      134482.0 ave      134482 max      134482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134482
Ave neighs/atom = 67.241000
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 = 273.271483058836, Press = -6.67203543302332
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10453.949   -10453.949   -10525.952   -10525.952    278.65764    278.65764    28011.192    28011.192    924.18823    924.18823 
   15000   -10458.763   -10458.763   -10527.685   -10527.685    266.73619    266.73619    28068.302    28068.302   -2481.5826   -2481.5826 
Loop time of 182.501 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.473 ns/day, 50.695 hours/ns, 5.479 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    | 181.95     | 181.95     | 181.95     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.06
Output  | 0.00042772 | 0.00042772 | 0.00042772 |   0.0 |  0.00
Modify  | 0.38987    | 0.38987    | 0.38987    |   0.0 |  0.21
Other   |            | 0.06155    |            |       |  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:      134620.0 ave      134620 max      134620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134620
Ave neighs/atom = 67.310000
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 = 273.055213591741, Press = -6.29818346208109
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10458.763   -10458.763   -10527.685   -10527.685    266.73619    266.73619    28068.302    28068.302   -2481.5826   -2481.5826 
   16000    -10454.68    -10454.68   -10521.835   -10521.835    259.89925    259.89925    27979.421    27979.421    2804.0853    2804.0853 
Loop time of 181.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.477 ns/day, 50.349 hours/ns, 5.517 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.71     | 180.71     | 180.71     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10083    | 0.10083    | 0.10083    |   0.0 |  0.06
Output  | 0.00019795 | 0.00019795 | 0.00019795 |   0.0 |  0.00
Modify  | 0.38868    | 0.38868    | 0.38868    |   0.0 |  0.21
Other   |            | 0.06067    |            |       |  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:      134088.0 ave      134088 max      134088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134088
Ave neighs/atom = 67.044000
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 = 272.942608457775, Press = -1.35837547072034
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -10454.68    -10454.68   -10521.835   -10521.835    259.89925    259.89925    27979.421    27979.421    2804.0853    2804.0853 
   17000   -10454.247   -10454.247   -10526.128   -10526.128    278.18472    278.18472    28059.564    28059.564   -1636.4007   -1636.4007 
Loop time of 183.055 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.472 ns/day, 50.849 hours/ns, 5.463 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.5      | 182.5      | 182.5      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10089    | 0.10089    | 0.10089    |   0.0 |  0.06
Output  | 0.00017304 | 0.00017304 | 0.00017304 |   0.0 |  0.00
Modify  | 0.39379    | 0.39379    | 0.39379    |   0.0 |  0.22
Other   |            | 0.06086    |            |       |  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:      135348.0 ave      135348 max      135348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135348
Ave neighs/atom = 67.674000
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 = 272.937105727425, Press = -6.40001121846163
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10454.247   -10454.247   -10526.128   -10526.128    278.18472    278.18472    28059.564    28059.564   -1636.4007   -1636.4007 
   18000   -10453.987   -10453.987   -10524.215   -10524.215    271.79166    271.79166    28023.443    28023.443    339.64999    339.64999 
Loop time of 181.376 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.476 ns/day, 50.382 hours/ns, 5.513 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    | 180.82     | 180.82     | 180.82     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10197    | 0.10197    | 0.10197    |   0.0 |  0.06
Output  | 0.00016316 | 0.00016316 | 0.00016316 |   0.0 |  0.00
Modify  | 0.3926     | 0.3926     | 0.3926     |   0.0 |  0.22
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:      134204.0 ave      134204 max      134204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134204
Ave neighs/atom = 67.102000
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 = 273.196245360933, Press = -1.97966656149512
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10453.987   -10453.987   -10524.215   -10524.215    271.79166    271.79166    28023.443    28023.443    339.64999    339.64999 
   19000   -10454.462   -10454.462   -10524.458   -10524.458    270.89052    270.89052     28028.35     28028.35    151.06261    151.06261 
Loop time of 179.618 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.481 ns/day, 49.894 hours/ns, 5.567 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    | 179.08     | 179.08     | 179.08     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099545   | 0.099545   | 0.099545   |   0.0 |  0.06
Output  | 0.00015478 | 0.00015478 | 0.00015478 |   0.0 |  0.00
Modify  | 0.38083    | 0.38083    | 0.38083    |   0.0 |  0.21
Other   |            | 0.06072    |            |       |  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:      134620.0 ave      134620 max      134620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134620
Ave neighs/atom = 67.310000
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 = 273.230421592417, Press = -4.28762951492117
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10454.462   -10454.462   -10524.458   -10524.458    270.89052    270.89052     28028.35     28028.35    151.06261    151.06261 
   20000   -10454.626   -10454.626   -10526.564   -10526.564    278.40751    278.40751    28035.641    28035.641   -408.65989   -408.65989 
Loop time of 182.445 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.474 ns/day, 50.679 hours/ns, 5.481 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    | 181.89     | 181.89     | 181.89     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10194    | 0.10194    | 0.10194    |   0.0 |  0.06
Output  | 0.00025637 | 0.00025637 | 0.00025637 |   0.0 |  0.00
Modify  | 0.39649    | 0.39649    | 0.39649    |   0.0 |  0.22
Other   |            | 0.06119    |            |       |  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:      134502.0 ave      134502 max      134502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134502
Ave neighs/atom = 67.251000
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 = 273.39137508668, Press = -3.95109106728772
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10454.626   -10454.626   -10526.564   -10526.564    278.40751    278.40751    28035.641    28035.641   -408.65989   -408.65989 
   21000   -10458.861   -10458.861   -10526.622   -10526.622    262.23882    262.23882    28011.452    28011.452    629.16949    629.16949 
Loop time of 179.906 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.480 ns/day, 49.974 hours/ns, 5.558 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    | 179.36     | 179.36     | 179.36     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099585   | 0.099585   | 0.099585   |   0.0 |  0.06
Output  | 0.00015188 | 0.00015188 | 0.00015188 |   0.0 |  0.00
Modify  | 0.38666    | 0.38666    | 0.38666    |   0.0 |  0.21
Other   |            | 0.06043    |            |       |  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:      134346.0 ave      134346 max      134346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134346
Ave neighs/atom = 67.173000
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 = 273.304484211872, Press = -2.93691095633167
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10458.861   -10458.861   -10526.622   -10526.622    262.23882    262.23882    28011.452    28011.452    629.16949    629.16949 
   22000   -10454.066   -10454.066   -10524.554   -10524.554     272.7943     272.7943    28047.747    28047.747   -1100.9771   -1100.9771 
Loop time of 180.968 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.477 ns/day, 50.269 hours/ns, 5.526 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    | 180.42     | 180.42     | 180.42     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10063    | 0.10063    | 0.10063    |   0.0 |  0.06
Output  | 0.00019928 | 0.00019928 | 0.00019928 |   0.0 |  0.00
Modify  | 0.38876    | 0.38876    | 0.38876    |   0.0 |  0.21
Other   |            | 0.06097    |            |       |  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:      134500.0 ave      134500 max      134500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134500
Ave neighs/atom = 67.250000
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 = 273.172128893679, Press = -3.45870862730421
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10454.066   -10454.066   -10524.554   -10524.554     272.7943     272.7943    28047.747    28047.747   -1100.9771   -1100.9771 
   23000   -10457.975   -10457.975   -10527.638   -10527.638    269.60578    269.60578    28001.137    28001.137    1182.6954    1182.6954 
Loop time of 182.009 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.475 ns/day, 50.558 hours/ns, 5.494 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    | 181.46     | 181.46     | 181.46     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10149    | 0.10149    | 0.10149    |   0.0 |  0.06
Output  | 0.00019514 | 0.00019514 | 0.00019514 |   0.0 |  0.00
Modify  | 0.3903     | 0.3903     | 0.3903     |   0.0 |  0.21
Other   |            | 0.06032    |            |       |  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:      134178.0 ave      134178 max      134178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134178
Ave neighs/atom = 67.089000
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 = 273.106720763777, Press = -1.20704507035724
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10457.975   -10457.975   -10527.638   -10527.638    269.60578    269.60578    28001.137    28001.137    1182.6954    1182.6954 
   24000   -10454.311   -10454.311   -10524.511   -10524.511    271.68138    271.68138     28045.85     28045.85   -913.95649   -913.95649 
Loop time of 179.671 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.481 ns/day, 49.909 hours/ns, 5.566 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    | 179.13     | 179.13     | 179.13     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099748   | 0.099748   | 0.099748   |   0.0 |  0.06
Output  | 0.00016003 | 0.00016003 | 0.00016003 |   0.0 |  0.00
Modify  | 0.38114    | 0.38114    | 0.38114    |   0.0 |  0.21
Other   |            | 0.0601     |            |       |  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:      134618.0 ave      134618 max      134618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134618
Ave neighs/atom = 67.309000
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 = 273.062732515828, Press = -5.56822120252714
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10454.311   -10454.311   -10524.511   -10524.511    271.68138    271.68138     28045.85     28045.85   -913.95649   -913.95649 
   25000   -10457.271   -10457.271   -10527.131   -10527.131      270.367      270.367    28025.645    28025.645   -137.77997   -137.77997 
Loop time of 182.472 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.473 ns/day, 50.687 hours/ns, 5.480 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    | 181.92     | 181.92     | 181.92     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10188    | 0.10188    | 0.10188    |   0.0 |  0.06
Output  | 0.00015461 | 0.00015461 | 0.00015461 |   0.0 |  0.00
Modify  | 0.39215    | 0.39215    | 0.39215    |   0.0 |  0.21
Other   |            | 0.06086    |            |       |  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:      134612.0 ave      134612 max      134612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134612
Ave neighs/atom = 67.306000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
28027.5413075591

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0