# 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 5.431230753660202*${_u_distance}
variable latticeconst_converted equal 5.431230753660202*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4312307536602
Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308
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 (54.312308 54.312308 54.312308)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160211.897623003    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160211.897623003*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160211.897623003 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_245095684871_004#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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36781.552   -36781.552   -37043.297   -37043.297       253.15       253.15     160211.9     160211.9     1745.026     1745.026 
    1000   -36493.977   -36493.977   -36753.722   -36753.722    251.21511    251.21511    159900.02    159900.02   -122.66912   -122.66912 
Loop time of 53.6888 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.609 ns/day, 14.914 hours/ns, 18.626 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    | 53.009     | 53.009     | 53.009     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046774   | 0.046774   | 0.046774   |   0.0 |  0.09
Output  | 0.0003596  | 0.0003596  | 0.0003596  |   0.0 |  0.00
Modify  | 0.56745    | 0.56745    | 0.56745    |   0.0 |  1.06
Other   |            | 0.06547    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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 = 28.000000
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36493.977   -36493.977   -36753.722   -36753.722    251.21511    251.21511    159900.02    159900.02   -122.66912   -122.66912 
    2000    -36522.57    -36522.57   -36773.139   -36773.139    242.34125    242.34125     159992.7     159992.7   -423.66448   -423.66448 
Loop time of 53.9157 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.603 ns/day, 14.977 hours/ns, 18.547 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    | 53.239     | 53.239     | 53.239     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046601   | 0.046601   | 0.046601   |   0.0 |  0.09
Output  | 0.00015899 | 0.00015899 | 0.00015899 |   0.0 |  0.00
Modify  | 0.56581    | 0.56581    | 0.56581    |   0.0 |  1.05
Other   |            | 0.06449    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5050.00 ave        5050 max        5050 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:      226570.0 ave      226570 max      226570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226570
Ave neighs/atom = 28.321250
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36522.57    -36522.57   -36773.139   -36773.139    242.34125    242.34125     159992.7     159992.7   -423.66448   -423.66448 
    3000    -36503.66    -36503.66    -36770.74    -36770.74    258.31019    258.31019    160251.49    160251.49   -1728.2953   -1728.2953 
Loop time of 53.8264 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.605 ns/day, 14.952 hours/ns, 18.578 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    | 53.148     | 53.148     | 53.148     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046626   | 0.046626   | 0.046626   |   0.0 |  0.09
Output  | 0.00015889 | 0.00015889 | 0.00015889 |   0.0 |  0.00
Modify  | 0.56674    | 0.56674    | 0.56674    |   0.0 |  1.05
Other   |            | 0.06472    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5033.00 ave        5033 max        5033 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:      226366.0 ave      226366 max      226366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226366
Ave neighs/atom = 28.295750
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36503.66    -36503.66    -36770.74    -36770.74    258.31019    258.31019    160251.49    160251.49   -1728.2953   -1728.2953 
    4000    -36516.29    -36516.29   -36778.308   -36778.308    253.41331    253.41331    160136.28    160136.28   -967.52175   -967.52175 
Loop time of 53.7723 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.607 ns/day, 14.937 hours/ns, 18.597 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    | 53.055     | 53.055     | 53.055     |   0.0 | 98.67
Neigh   | 0.037881   | 0.037881   | 0.037881   |   0.0 |  0.07
Comm    | 0.048679   | 0.048679   | 0.048679   |   0.0 |  0.09
Output  | 0.00016099 | 0.00016099 | 0.00016099 |   0.0 |  0.00
Modify  | 0.56634    | 0.56634    | 0.56634    |   0.0 |  1.05
Other   |            | 0.06434    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5035.00 ave        5035 max        5035 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:      226048.0 ave      226048 max      226048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226048
Ave neighs/atom = 28.256000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36516.29    -36516.29   -36778.308   -36778.308    253.41331    253.41331    160136.28    160136.28   -967.52175   -967.52175 
    5000   -36506.266   -36506.266   -36768.397   -36768.397    253.52279    253.52279    159924.69    159924.69   -187.01984   -187.01984 
Loop time of 53.5077 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.615 ns/day, 14.863 hours/ns, 18.689 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    | 52.83      | 52.83      | 52.83      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046202   | 0.046202   | 0.046202   |   0.0 |  0.09
Output  | 0.00012444 | 0.00012444 | 0.00012444 |   0.0 |  0.00
Modify  | 0.56657    | 0.56657    | 0.56657    |   0.0 |  1.06
Other   |            | 0.06432    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5020.00 ave        5020 max        5020 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:      225864.0 ave      225864 max      225864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225864
Ave neighs/atom = 28.233000
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 = 261.971684411905, Press = -12.7765480130062
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36506.266   -36506.266   -36768.397   -36768.397    253.52279    253.52279    159924.69    159924.69   -187.01984   -187.01984 
    6000   -36516.899   -36516.899   -36774.657   -36774.657    249.29374    249.29374    159763.83    159763.83    715.47694    715.47694 
Loop time of 53.6937 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.609 ns/day, 14.915 hours/ns, 18.624 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    | 53.005     | 53.005     | 53.005     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046243   | 0.046243   | 0.046243   |   0.0 |  0.09
Output  | 0.00012783 | 0.00012783 | 0.00012783 |   0.0 |  0.00
Modify  | 0.57763    | 0.57763    | 0.57763    |   0.0 |  1.08
Other   |            | 0.06443    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226368.0 ave      226368 max      226368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226368
Ave neighs/atom = 28.296000
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 = 253.438628929783, Press = 25.8101436066741
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36516.899   -36516.899   -36774.657   -36774.657    249.29374    249.29374    159763.83    159763.83    715.47694    715.47694 
    7000   -36509.742   -36509.742   -36771.424   -36771.424    253.08881    253.08881    159959.62    159959.62   -341.63589   -341.63589 
Loop time of 53.5769 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.613 ns/day, 14.882 hours/ns, 18.665 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    | 52.889     | 52.889     | 52.889     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046432   | 0.046432   | 0.046432   |   0.0 |  0.09
Output  | 0.00012081 | 0.00012081 | 0.00012081 |   0.0 |  0.00
Modify  | 0.5768     | 0.5768     | 0.5768     |   0.0 |  1.08
Other   |            | 0.06435    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5043.00 ave        5043 max        5043 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:      226406.0 ave      226406 max      226406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226406
Ave neighs/atom = 28.300750
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 = 253.364709331945, Press = -1.59037519719423
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36509.742   -36509.742   -36771.424   -36771.424    253.08881    253.08881    159959.62    159959.62   -341.63589   -341.63589 
    8000   -36514.193   -36514.193   -36779.775   -36779.775    256.86086    256.86086    160085.56    160085.56   -719.23186   -719.23186 
Loop time of 53.74 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.608 ns/day, 14.928 hours/ns, 18.608 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    | 53.056     | 53.056     | 53.056     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045211   | 0.045211   | 0.045211   |   0.0 |  0.08
Output  | 0.00012869 | 0.00012869 | 0.00012869 |   0.0 |  0.00
Modify  | 0.57423    | 0.57423    | 0.57423    |   0.0 |  1.07
Other   |            | 0.06411    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226112.0 ave      226112 max      226112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226112
Ave neighs/atom = 28.264000
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 = 253.327982302648, Press = -7.57151643017285
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36514.193   -36514.193   -36779.775   -36779.775    256.86086    256.86086    160085.56    160085.56   -719.23186   -719.23186 
    9000   -36510.024   -36510.024   -36771.221   -36771.221    252.61928    252.61928    159824.85    159824.85    542.53599    542.53599 
Loop time of 53.5137 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.615 ns/day, 14.865 hours/ns, 18.687 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    | 52.831     | 52.831     | 52.831     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045025   | 0.045025   | 0.045025   |   0.0 |  0.08
Output  | 0.00012032 | 0.00012032 | 0.00012032 |   0.0 |  0.00
Modify  | 0.57407    | 0.57407    | 0.57407    |   0.0 |  1.07
Other   |            | 0.06393    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5015.00 ave        5015 max        5015 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:      226092.0 ave      226092 max      226092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226092
Ave neighs/atom = 28.261500
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 = 253.277227521878, Press = 0.702198595498811
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36510.024   -36510.024   -36771.221   -36771.221    252.61928    252.61928    159824.85    159824.85    542.53599    542.53599 
   10000   -36514.469   -36514.469   -36777.313   -36777.313    254.21336    254.21336    159918.54    159918.54    7.2311944    7.2311944 
Loop time of 53.8562 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.604 ns/day, 14.960 hours/ns, 18.568 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    | 53.131     | 53.131     | 53.131     |   0.0 | 98.65
Neigh   | 0.038171   | 0.038171   | 0.038171   |   0.0 |  0.07
Comm    | 0.047467   | 0.047467   | 0.047467   |   0.0 |  0.09
Output  | 0.00012094 | 0.00012094 | 0.00012094 |   0.0 |  0.00
Modify  | 0.57536    | 0.57536    | 0.57536    |   0.0 |  1.07
Other   |            | 0.06389    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226332.0 ave      226332 max      226332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226332
Ave neighs/atom = 28.291500
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.230017963566, Press = 2.03709918843568
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36514.469   -36514.469   -36777.313   -36777.313    254.21336    254.21336    159918.54    159918.54    7.2311944    7.2311944 
   11000   -36510.878   -36510.878   -36773.187   -36773.187    253.69491    253.69491    159940.31    159940.31   -396.47313   -396.47313 
Loop time of 53.7482 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.607 ns/day, 14.930 hours/ns, 18.605 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    | 53.065     | 53.065     | 53.065     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04514    | 0.04514    | 0.04514    |   0.0 |  0.08
Output  | 0.00012115 | 0.00012115 | 0.00012115 |   0.0 |  0.00
Modify  | 0.57389    | 0.57389    | 0.57389    |   0.0 |  1.07
Other   |            | 0.06383    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226270.0 ave      226270 max      226270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226270
Ave neighs/atom = 28.283750
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 = 253.128504480663, Press = -1.10188310159809
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36510.878   -36510.878   -36773.187   -36773.187    253.69491    253.69491    159940.31    159940.31   -396.47313   -396.47313 
   12000   -36511.193   -36511.193   -36774.514   -36774.514    254.67361    254.67361    160005.02    160005.02   -403.74276   -403.74276 
Loop time of 53.5678 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.613 ns/day, 14.880 hours/ns, 18.668 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    | 52.882     | 52.882     | 52.882     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045462   | 0.045462   | 0.045462   |   0.0 |  0.08
Output  | 0.00010502 | 0.00010502 | 0.00010502 |   0.0 |  0.00
Modify  | 0.57623    | 0.57623    | 0.57623    |   0.0 |  1.08
Other   |            | 0.06423    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5036.00 ave        5036 max        5036 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:      226340.0 ave      226340 max      226340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226340
Ave neighs/atom = 28.292500
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 = 253.209575488163, Press = -3.44145724296708
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36511.193   -36511.193   -36774.514   -36774.514    254.67361    254.67361    160005.02    160005.02   -403.74276   -403.74276 
   13000   -36510.229   -36510.229   -36772.183   -36772.183    253.35241    253.35241    159843.11    159843.11    162.02291    162.02291 
Loop time of 53.268 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.622 ns/day, 14.797 hours/ns, 18.773 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    | 52.584     | 52.584     | 52.584     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045084   | 0.045084   | 0.045084   |   0.0 |  0.08
Output  | 0.00013003 | 0.00013003 | 0.00013003 |   0.0 |  0.00
Modify  | 0.57406    | 0.57406    | 0.57406    |   0.0 |  1.08
Other   |            | 0.06434    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5023.00 ave        5023 max        5023 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:      226234.0 ave      226234 max      226234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226234
Ave neighs/atom = 28.279250
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 = 253.24444436337, Press = -0.469192065470585
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36510.229   -36510.229   -36772.183   -36772.183    253.35241    253.35241    159843.11    159843.11    162.02291    162.02291 
   14000   -36513.627   -36513.627   -36776.484   -36776.484    254.22542    254.22542    159989.81    159989.81   -585.60504   -585.60504 
Loop time of 53.2879 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.621 ns/day, 14.802 hours/ns, 18.766 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    | 52.604     | 52.604     | 52.604     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045458   | 0.045458   | 0.045458   |   0.0 |  0.09
Output  | 0.00012134 | 0.00012134 | 0.00012134 |   0.0 |  0.00
Modify  | 0.57434    | 0.57434    | 0.57434    |   0.0 |  1.08
Other   |            | 0.06417    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5045.00 ave        5045 max        5045 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:      226300.0 ave      226300 max      226300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226300
Ave neighs/atom = 28.287500
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 = 253.235709125434, Press = 0.815277478670597
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36513.627   -36513.627   -36776.484   -36776.484    254.22542    254.22542    159989.81    159989.81   -585.60504   -585.60504 
   15000   -36514.967   -36514.967   -36774.278   -36774.278    250.79659    250.79659    159790.94    159790.94      540.634      540.634 
Loop time of 53.4021 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.834 hours/ns, 18.726 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    | 52.717     | 52.717     | 52.717     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045598   | 0.045598   | 0.045598   |   0.0 |  0.09
Output  | 0.00011771 | 0.00011771 | 0.00011771 |   0.0 |  0.00
Modify  | 0.57571    | 0.57571    | 0.57571    |   0.0 |  1.08
Other   |            | 0.06419    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5053.00 ave        5053 max        5053 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:      226208.0 ave      226208 max      226208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226208
Ave neighs/atom = 28.276000
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 = 253.203018311861, Press = -1.06948691115036
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36514.967   -36514.967   -36774.278   -36774.278    250.79659    250.79659    159790.94    159790.94      540.634      540.634 
   16000   -36513.758   -36513.758   -36773.105   -36773.105    250.83076    250.83076    159814.96    159814.96    390.19113    390.19113 
Loop time of 53.4049 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.835 hours/ns, 18.725 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    | 52.681     | 52.681     | 52.681     |   0.0 | 98.65
Neigh   | 0.037549   | 0.037549   | 0.037549   |   0.0 |  0.07
Comm    | 0.047312   | 0.047312   | 0.047312   |   0.0 |  0.09
Output  | 0.00012146 | 0.00012146 | 0.00012146 |   0.0 |  0.00
Modify  | 0.57446    | 0.57446    | 0.57446    |   0.0 |  1.08
Other   |            | 0.06404    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5037.00 ave        5037 max        5037 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:      226416.0 ave      226416 max      226416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226416
Ave neighs/atom = 28.302000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.234620020479, Press = 0.773366906260709
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36513.758   -36513.758   -36773.105   -36773.105    250.83076    250.83076    159814.96    159814.96    390.19113    390.19113 
   17000   -36515.738   -36515.738   -36779.786   -36779.786    255.37712    255.37712    159899.01    159899.01    102.54835    102.54835 
Loop time of 53.3739 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.619 ns/day, 14.826 hours/ns, 18.736 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    | 52.69      | 52.69      | 52.69      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045089   | 0.045089   | 0.045089   |   0.0 |  0.08
Output  | 0.00012846 | 0.00012846 | 0.00012846 |   0.0 |  0.00
Modify  | 0.57488    | 0.57488    | 0.57488    |   0.0 |  1.08
Other   |            | 0.06405    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5035.00 ave        5035 max        5035 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:      226382.0 ave      226382 max      226382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226382
Ave neighs/atom = 28.297750
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 = 253.234463745596, Press = 0.346081114313829
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36515.738   -36515.738   -36779.786   -36779.786    255.37712    255.37712    159899.01    159899.01    102.54835    102.54835 
   18000   -36507.157   -36507.157   -36772.923   -36772.923    257.03907    257.03907    159874.39    159874.39     201.4185     201.4185 
Loop time of 53.2821 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.622 ns/day, 14.801 hours/ns, 18.768 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    | 52.598     | 52.598     | 52.598     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045084   | 0.045084   | 0.045084   |   0.0 |  0.08
Output  | 0.00011831 | 0.00011831 | 0.00011831 |   0.0 |  0.00
Modify  | 0.57493    | 0.57493    | 0.57493    |   0.0 |  1.08
Other   |            | 0.06414    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5030.00 ave        5030 max        5030 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:      226214.0 ave      226214 max      226214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226214
Ave neighs/atom = 28.276750
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 = 253.263319028735, Press = -0.415819907142689
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36507.157   -36507.157   -36772.923   -36772.923    257.03907    257.03907    159874.39    159874.39     201.4185     201.4185 
   19000   -36513.101   -36513.101   -36770.218   -36770.218    248.67369    248.67369     159840.7     159840.7    143.07069    143.07069 
Loop time of 53.3982 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.833 hours/ns, 18.727 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    | 52.712     | 52.712     | 52.712     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045062   | 0.045062   | 0.045062   |   0.0 |  0.08
Output  | 0.00012209 | 0.00012209 | 0.00012209 |   0.0 |  0.00
Modify  | 0.57625    | 0.57625    | 0.57625    |   0.0 |  1.08
Other   |            | 0.06446    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226310.0 ave      226310 max      226310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226310
Ave neighs/atom = 28.288750
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
159907.596920809

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0