# 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 3.5562932789325723*${_u_distance}
variable latticeconst_converted equal 3.5562932789325723*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55629327893257
Lattice spacing in x,y,z = 3.5562933 3.5562933 3.5562933
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.562933 35.562933 35.562933)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.562933 35.562933 35.562933)
  create_atoms CPU = 0.007 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44977.2301895718    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*1*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44977.2301895718*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44977.2301895718 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_794973922560_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -59522.163   -59522.163   -59783.908   -59783.908       253.15       253.15     44977.23     44977.23    6215.9112    6215.9112 
    1000   -59235.203   -59235.203    -59503.43    -59503.43    259.41869    259.41869    45186.742    45186.742   -2517.5934   -2517.5934 
Loop time of 252.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.342 ns/day, 70.259 hours/ns, 3.954 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    | 251.14     | 251.14     | 251.14     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25343    | 0.25343    | 0.25343    |   0.0 |  0.10
Output  | 0.00026951 | 0.00026951 | 0.00026951 |   0.0 |  0.00
Modify  | 1.3718     | 1.3718     | 1.3718     |   0.0 |  0.54
Other   |            | 0.1664     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -59235.203   -59235.203    -59503.43    -59503.43    259.41869    259.41869    45186.742    45186.742   -2517.5934   -2517.5934 
    2000   -59262.182   -59262.182   -59510.754   -59510.754    240.40944    240.40944    45151.272    45151.272    179.71088    179.71088 
Loop time of 272.104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.584 hours/ns, 3.675 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    | 270.18     | 270.18     | 270.18     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26058    | 0.26058    | 0.26058    |   0.0 |  0.10
Output  | 0.00025522 | 0.00025522 | 0.00025522 |   0.0 |  0.00
Modify  | 1.4884     | 1.4884     | 1.4884     |   0.0 |  0.55
Other   |            | 0.178      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702568.0 ave      702568 max      702568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702568
Ave neighs/atom = 87.821000
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -59262.182   -59262.182   -59510.754   -59510.754    240.40944    240.40944    45151.272    45151.272    179.71088    179.71088 
    3000   -59250.888   -59250.888   -59515.072   -59515.072    255.50856    255.50856    45145.251    45145.251    960.25527    960.25527 
Loop time of 265.229 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.675 hours/ns, 3.770 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    | 263.35     | 263.35     | 263.35     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25484    | 0.25484    | 0.25484    |   0.0 |  0.10
Output  | 0.00038017 | 0.00038017 | 0.00038017 |   0.0 |  0.00
Modify  | 1.4536     | 1.4536     | 1.4536     |   0.0 |  0.55
Other   |            | 0.1747     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702592.0 ave      702592 max      702592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702592
Ave neighs/atom = 87.824000
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -59250.888   -59250.888   -59515.072   -59515.072    255.50856    255.50856    45145.251    45145.251    960.25527    960.25527 
    4000   -59253.423   -59253.423   -59516.189   -59516.189    254.13766    254.13766    45173.016    45173.016   -1791.1193   -1791.1193 
Loop time of 272.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.783 hours/ns, 3.665 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    | 270.9      | 270.9      | 270.9      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25833    | 0.25833    | 0.25833    |   0.0 |  0.09
Output  | 0.00031121 | 0.00031121 | 0.00031121 |   0.0 |  0.00
Modify  | 1.4862     | 1.4862     | 1.4862     |   0.0 |  0.54
Other   |            | 0.178      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702922.0 ave      702922 max      702922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702922
Ave neighs/atom = 87.865250
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -59253.423   -59253.423   -59516.189   -59516.189    254.13766    254.13766    45173.016    45173.016   -1791.1193   -1791.1193 
    5000   -59257.411   -59257.411   -59515.176   -59515.176    249.30071    249.30071    45130.784    45130.784    2192.6738    2192.6738 
Loop time of 272.845 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.790 hours/ns, 3.665 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    | 270.89     | 270.89     | 270.89     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26162    | 0.26162    | 0.26162    |   0.0 |  0.10
Output  | 0.00022694 | 0.00022694 | 0.00022694 |   0.0 |  0.00
Modify  | 1.5117     | 1.5117     | 1.5117     |   0.0 |  0.55
Other   |            | 0.1795     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702178.0 ave      702178 max      702178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702178
Ave neighs/atom = 87.772250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.367832719003, Press = -747.913264178698
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -59257.411   -59257.411   -59515.176   -59515.176    249.30071    249.30071    45130.784    45130.784    2192.6738    2192.6738 
    6000   -59249.336   -59249.336   -59517.327   -59517.327    259.19094    259.19094    45170.285    45170.285   -1332.4738   -1332.4738 
Loop time of 267.525 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.312 hours/ns, 3.738 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    | 265.6      | 265.6      | 265.6      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25518    | 0.25518    | 0.25518    |   0.0 |  0.10
Output  | 0.00023175 | 0.00023175 | 0.00023175 |   0.0 |  0.00
Modify  | 1.4895     | 1.4895     | 1.4895     |   0.0 |  0.56
Other   |            | 0.176      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703358.0 ave      703358 max      703358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703358
Ave neighs/atom = 87.919750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.844874243417, Press = 39.7105723871123
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -59249.336   -59249.336   -59517.327   -59517.327    259.19094    259.19094    45170.285    45170.285   -1332.4738   -1332.4738 
    7000   -59258.778   -59258.778   -59516.897   -59516.897    249.64331    249.64331     45167.54     45167.54   -1361.7724   -1361.7724 
Loop time of 277.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.953 hours/ns, 3.610 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    | 275.01     | 275.01     | 275.01     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26641    | 0.26641    | 0.26641    |   0.0 |  0.10
Output  | 0.00022653 | 0.00022653 | 0.00022653 |   0.0 |  0.00
Modify  | 1.5732     | 1.5732     | 1.5732     |   0.0 |  0.57
Other   |            | 0.1824     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702074.0 ave      702074 max      702074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702074
Ave neighs/atom = 87.759250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.997581265713, Press = -54.7785225574196
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -59258.778   -59258.778   -59516.897   -59516.897    249.64331    249.64331     45167.54     45167.54   -1361.7724   -1361.7724 
    8000   -59250.449   -59250.449    -59510.37    -59510.37    251.38597    251.38597    45140.927    45140.927    1419.0827    1419.0827 
Loop time of 271.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.415 hours/ns, 3.683 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    | 269.54     | 269.54     | 269.54     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25998    | 0.25998    | 0.25998    |   0.0 |  0.10
Output  | 0.00022864 | 0.00022864 | 0.00022864 |   0.0 |  0.00
Modify  | 1.5131     | 1.5131     | 1.5131     |   0.0 |  0.56
Other   |            | 0.1779     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702042.0 ave      702042 max      702042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702042
Ave neighs/atom = 87.755250
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 = 253.092836231083, Press = -9.82682700869445
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -59250.449   -59250.449    -59510.37    -59510.37    251.38597    251.38597    45140.927    45140.927    1419.0827    1419.0827 
    9000     -59255.6     -59255.6   -59514.271   -59514.271    250.17728    250.17728    45169.369    45169.369   -1582.4787   -1582.4787 
Loop time of 276.442 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.789 hours/ns, 3.617 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    | 274.44     | 274.44     | 274.44     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26466    | 0.26466    | 0.26466    |   0.0 |  0.10
Output  | 0.00022566 | 0.00022566 | 0.00022566 |   0.0 |  0.00
Modify  | 1.5545     | 1.5545     | 1.5545     |   0.0 |  0.56
Other   |            | 0.1803     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703138.0 ave      703138 max      703138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703138
Ave neighs/atom = 87.892250
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 = 253.038296486271, Press = -9.922269429053
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -59255.6     -59255.6   -59514.271   -59514.271    250.17728    250.17728    45169.369    45169.369   -1582.4787   -1582.4787 
   10000   -59256.286   -59256.286   -59520.698   -59520.698    255.72972    255.72972    45146.743    45146.743    635.96275    635.96275 
Loop time of 276.396 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.777 hours/ns, 3.618 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    | 274.38     | 274.38     | 274.38     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26487    | 0.26487    | 0.26487    |   0.0 |  0.10
Output  | 0.00022853 | 0.00022853 | 0.00022853 |   0.0 |  0.00
Modify  | 1.5683     | 1.5683     | 1.5683     |   0.0 |  0.57
Other   |            | 0.1821     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702408.0 ave      702408 max      702408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702408
Ave neighs/atom = 87.801000
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 = 253.12815588666, Press = -17.2483761232704
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -59256.286   -59256.286   -59520.698   -59520.698    255.72972    255.72972    45146.743    45146.743    635.96275    635.96275 
   11000   -59248.992   -59248.992    -59513.17    -59513.17    255.50343    255.50343    45144.076    45144.076    1311.9771    1311.9771 
Loop time of 276.518 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.811 hours/ns, 3.616 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    | 274.51     | 274.51     | 274.51     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26552    | 0.26552    | 0.26552    |   0.0 |  0.10
Output  | 0.00022606 | 0.00022606 | 0.00022606 |   0.0 |  0.00
Modify  | 1.5613     | 1.5613     | 1.5613     |   0.0 |  0.56
Other   |            | 0.1808     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702292.0 ave      702292 max      702292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702292
Ave neighs/atom = 87.786500
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 = 253.111650597181, Press = 4.42867971588216
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -59248.992   -59248.992    -59513.17    -59513.17    255.50343    255.50343    45144.076    45144.076    1311.9771    1311.9771 
   12000   -59255.733   -59255.733   -59517.469   -59517.469    253.14193    253.14193    45191.302    45191.302   -3690.0001   -3690.0001 
Loop time of 273.479 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.967 hours/ns, 3.657 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    | 271.49     | 271.49     | 271.49     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26424    | 0.26424    | 0.26424    |   0.0 |  0.10
Output  | 0.00022554 | 0.00022554 | 0.00022554 |   0.0 |  0.00
Modify  | 1.5461     | 1.5461     | 1.5461     |   0.0 |  0.57
Other   |            | 0.1801     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702580.0 ave      702580 max      702580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702580
Ave neighs/atom = 87.822500
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 = 253.233793296014, Press = -13.7511832556448
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -59255.733   -59255.733   -59517.469   -59517.469    253.14193    253.14193    45191.302    45191.302   -3690.0001   -3690.0001 
   13000   -59253.725   -59253.725   -59513.723   -59513.723    251.46067    251.46067     45139.54     45139.54    1571.1663    1571.1663 
Loop time of 274.285 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.190 hours/ns, 3.646 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    | 272.28     | 272.28     | 272.28     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26294    | 0.26294    | 0.26294    |   0.0 |  0.10
Output  | 0.00023471 | 0.00023471 | 0.00023471 |   0.0 |  0.00
Modify  | 1.5628     | 1.5628     | 1.5628     |   0.0 |  0.57
Other   |            | 0.181      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      701682.0 ave      701682 max      701682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701682
Ave neighs/atom = 87.710250
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 = 253.328315291471, Press = -6.92259254330426
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -59253.725   -59253.725   -59513.723   -59513.723    251.46067    251.46067     45139.54     45139.54    1571.1663    1571.1663 
   14000   -59257.317   -59257.317   -59518.527   -59518.527     252.6328     252.6328    45158.759    45158.759   -475.21816   -475.21816 
Loop time of 273.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.963 hours/ns, 3.657 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    | 271.46     | 271.46     | 271.46     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26336    | 0.26336    | 0.26336    |   0.0 |  0.10
Output  | 0.000224   | 0.000224   | 0.000224   |   0.0 |  0.00
Modify  | 1.562      | 1.562      | 1.562      |   0.0 |  0.57
Other   |            | 0.1795     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703042.0 ave      703042 max      703042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703042
Ave neighs/atom = 87.880250
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 = 253.287751564328, Press = -3.37951078412857
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -59257.317   -59257.317   -59518.527   -59518.527     252.6328     252.6328    45158.759    45158.759   -475.21816   -475.21816 
   15000   -59254.322   -59254.322   -59512.798   -59512.798     249.9882     249.9882    45156.398    45156.398   -109.14407   -109.14407 
Loop time of 269.059 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.739 hours/ns, 3.717 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    | 267.12     | 267.12     | 267.12     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25831    | 0.25831    | 0.25831    |   0.0 |  0.10
Output  | 0.0033957  | 0.0033957  | 0.0033957  |   0.0 |  0.00
Modify  | 1.4991     | 1.4991     | 1.4991     |   0.0 |  0.56
Other   |            | 0.1761     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702300.0 ave      702300 max      702300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702300
Ave neighs/atom = 87.787500
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 = 253.2728352137, Press = -7.94763997981001
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -59254.322   -59254.322   -59512.798   -59512.798     249.9882     249.9882    45156.398    45156.398   -109.14407   -109.14407 
   16000   -59253.477   -59253.477   -59516.756   -59516.756    254.63411    254.63411    45134.377    45134.377    2115.4477    2115.4477 
Loop time of 274.173 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.159 hours/ns, 3.647 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    | 272.18     | 272.18     | 272.18     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26089    | 0.26089    | 0.26089    |   0.0 |  0.10
Output  | 0.00027001 | 0.00027001 | 0.00027001 |   0.0 |  0.00
Modify  | 1.5506     | 1.5506     | 1.5506     |   0.0 |  0.57
Other   |            | 0.1802     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702728.0 ave      702728 max      702728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702728
Ave neighs/atom = 87.841000
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 = 253.152370443524, Press = -0.609635690055467
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -59253.477   -59253.477   -59516.756   -59516.756    254.63411    254.63411    45134.377    45134.377    2115.4477    2115.4477 
   17000   -59260.458   -59260.458   -59523.657   -59523.657    254.55681    254.55681    45196.476    45196.476   -4214.1074   -4214.1074 
Loop time of 275.438 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.511 hours/ns, 3.631 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    | 273.43     | 273.43     | 273.43     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26424    | 0.26424    | 0.26424    |   0.0 |  0.10
Output  | 0.00022494 | 0.00022494 | 0.00022494 |   0.0 |  0.00
Modify  | 1.5643     | 1.5643     | 1.5643     |   0.0 |  0.57
Other   |            | 0.1811     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702878.0 ave      702878 max      702878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702878
Ave neighs/atom = 87.859750
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 = 253.105840923009, Press = -4.21137576614407
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -59260.458   -59260.458   -59523.657   -59523.657    254.55681    254.55681    45196.476    45196.476   -4214.1074   -4214.1074 
   18000   -59252.132   -59252.132   -59515.034   -59515.034    254.26885    254.26885    45132.577    45132.577    2276.7665    2276.7665 
Loop time of 273.363 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.934 hours/ns, 3.658 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    | 271.39     | 271.39     | 271.39     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26119    | 0.26119    | 0.26119    |   0.0 |  0.10
Output  | 0.00022282 | 0.00022282 | 0.00022282 |   0.0 |  0.00
Modify  | 1.5338     | 1.5338     | 1.5338     |   0.0 |  0.56
Other   |            | 0.179      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      700578.0 ave      700578 max      700578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 700578
Ave neighs/atom = 87.572250
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 = 253.09098953377, Press = -7.42534737519066
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -59252.132   -59252.132   -59515.034   -59515.034    254.26885    254.26885    45132.577    45132.577    2276.7665    2276.7665 
   19000   -59247.263   -59247.263   -59513.008   -59513.008    257.01863    257.01863    45155.171    45155.171    292.32215    292.32215 
Loop time of 272.009 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.558 hours/ns, 3.676 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    | 270.04     | 270.04     | 270.04     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26016    | 0.26016    | 0.26016    |   0.0 |  0.10
Output  | 0.00022523 | 0.00022523 | 0.00022523 |   0.0 |  0.00
Modify  | 1.5306     | 1.5306     | 1.5306     |   0.0 |  0.56
Other   |            | 0.1786     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702828.0 ave      702828 max      702828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702828
Ave neighs/atom = 87.853500
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 = 253.123064991375, Press = 0.867530247254564
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -59247.263   -59247.263   -59513.008   -59513.008    257.01863    257.01863    45155.171    45155.171    292.32215    292.32215 
   20000   -59256.947   -59256.947   -59515.802   -59515.802     250.3545     250.3545    45172.896    45172.896   -1873.0494   -1873.0494 
Loop time of 275.183 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.440 hours/ns, 3.634 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    | 273.17     | 273.17     | 273.17     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26411    | 0.26411    | 0.26411    |   0.0 |  0.10
Output  | 0.00031622 | 0.00031622 | 0.00031622 |   0.0 |  0.00
Modify  | 1.565      | 1.565      | 1.565      |   0.0 |  0.57
Other   |            | 0.1806     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702080.0 ave      702080 max      702080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702080
Ave neighs/atom = 87.760000
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 = 253.186061068678, Press = -5.76172116180286
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -59256.947   -59256.947   -59515.802   -59515.802     250.3545     250.3545    45172.896    45172.896   -1873.0494   -1873.0494 
   21000   -59252.263   -59252.263   -59513.896   -59513.896    253.04172    253.04172    45134.532    45134.532    2122.9527    2122.9527 
Loop time of 263.011 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 73.059 hours/ns, 3.802 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    | 261.11     | 261.11     | 261.11     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25581    | 0.25581    | 0.25581    |   0.0 |  0.10
Output  | 0.00031219 | 0.00031219 | 0.00031219 |   0.0 |  0.00
Modify  | 1.4737     | 1.4737     | 1.4737     |   0.0 |  0.56
Other   |            | 0.1754     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      701656.0 ave      701656 max      701656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701656
Ave neighs/atom = 87.707000
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 = 253.240947157288, Press = -2.70791157948264
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -59252.263   -59252.263   -59513.896   -59513.896    253.04172    253.04172    45134.532    45134.532    2122.9527    2122.9527 
   22000   -59258.355   -59258.355   -59519.432   -59519.432    252.50424    252.50424    45164.498    45164.498   -1079.2635   -1079.2635 
Loop time of 265.834 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.843 hours/ns, 3.762 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    | 263.91     | 263.91     | 263.91     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25857    | 0.25857    | 0.25857    |   0.0 |  0.10
Output  | 0.00027004 | 0.00027004 | 0.00027004 |   0.0 |  0.00
Modify  | 1.4917     | 1.4917     | 1.4917     |   0.0 |  0.56
Other   |            | 0.1762     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703050.0 ave      703050 max      703050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703050
Ave neighs/atom = 87.881250
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 = 253.263541551013, Press = -1.69571115216311
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -59258.355   -59258.355   -59519.432   -59519.432    252.50424    252.50424    45164.498    45164.498   -1079.2635   -1079.2635 
   23000   -59250.866   -59250.866   -59514.205   -59514.205    254.69247    254.69247    45156.495    45156.495    3.4646314    3.4646314 
Loop time of 260.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.331 ns/day, 72.492 hours/ns, 3.832 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.09     | 259.09     | 259.09     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25437    | 0.25437    | 0.25437    |   0.0 |  0.10
Output  | 0.00022445 | 0.00022445 | 0.00022445 |   0.0 |  0.00
Modify  | 1.4535     | 1.4535     | 1.4535     |   0.0 |  0.56
Other   |            | 0.1723     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702084.0 ave      702084 max      702084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702084
Ave neighs/atom = 87.760500
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 = 253.243005242531, Press = -3.97647075413656
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -59250.866   -59250.866   -59514.205   -59514.205    254.69247    254.69247    45156.495    45156.495    3.4646314    3.4646314 
   24000   -59259.035   -59259.035   -59513.906   -59513.906    246.50173    246.50173    45146.993    45146.993    724.27228    724.27228 
Loop time of 262.714 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.976 hours/ns, 3.806 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.81     | 260.81     | 260.81     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25493    | 0.25493    | 0.25493    |   0.0 |  0.10
Output  | 0.00034752 | 0.00034752 | 0.00034752 |   0.0 |  0.00
Modify  | 1.4749     | 1.4749     | 1.4749     |   0.0 |  0.56
Other   |            | 0.1745     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702224.0 ave      702224 max      702224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702224
Ave neighs/atom = 87.778000
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 = 253.201242931144, Press = -1.54114220385775
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -59259.035   -59259.035   -59513.906   -59513.906    246.50173    246.50173    45146.993    45146.993    724.27228    724.27228 
   25000   -59252.603   -59252.603   -59514.239   -59514.239    253.04477    253.04477    45173.734    45173.734   -1723.5368   -1723.5368 
Loop time of 269.214 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.782 hours/ns, 3.715 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    | 267.25     | 267.25     | 267.25     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26107    | 0.26107    | 0.26107    |   0.0 |  0.10
Output  | 0.00035471 | 0.00035471 | 0.00035471 |   0.0 |  0.00
Modify  | 1.5266     | 1.5266     | 1.5266     |   0.0 |  0.57
Other   |            | 0.1789     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702652.0 ave      702652 max      702652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702652
Ave neighs/atom = 87.831500
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 = 253.164197494034, Press = -3.03931212964523
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -59252.603   -59252.603   -59514.239   -59514.239    253.04477    253.04477    45173.734    45173.734   -1723.5368   -1723.5368 
   26000   -59251.711   -59251.711   -59517.452   -59517.452     257.0143     257.0143    45125.514    45125.514    3022.9992    3022.9992 
Loop time of 265.688 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.802 hours/ns, 3.764 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    | 263.76     | 263.76     | 263.76     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25804    | 0.25804    | 0.25804    |   0.0 |  0.10
Output  | 0.00023229 | 0.00023229 | 0.00023229 |   0.0 |  0.00
Modify  | 1.4941     | 1.4941     | 1.4941     |   0.0 |  0.56
Other   |            | 0.175      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702070.0 ave      702070 max      702070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702070
Ave neighs/atom = 87.758750
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 = 253.151886632596, Press = -4.12851359163063
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -59251.711   -59251.711   -59517.452   -59517.452     257.0143     257.0143    45125.514    45125.514    3022.9992    3022.9992 
   27000   -59254.172   -59254.172   -59512.569   -59512.569    249.91187    249.91187    45162.769    45162.769    -779.3459    -779.3459 
Loop time of 265.452 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.737 hours/ns, 3.767 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    | 263.53     | 263.53     | 263.53     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25694    | 0.25694    | 0.25694    |   0.0 |  0.10
Output  | 0.00034127 | 0.00034127 | 0.00034127 |   0.0 |  0.00
Modify  | 1.4878     | 1.4878     | 1.4878     |   0.0 |  0.56
Other   |            | 0.1752     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702916.0 ave      702916 max      702916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702916
Ave neighs/atom = 87.864500
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 = 253.200774607847, Press = 1.37554422564759
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -59254.172   -59254.172   -59512.569   -59512.569    249.91187    249.91187    45162.769    45162.769    -779.3459    -779.3459 
   28000   -59252.856   -59252.856   -59517.153   -59517.153    255.61782    255.61782    45170.419    45170.419   -1477.4433   -1477.4433 
Loop time of 267.295 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.249 hours/ns, 3.741 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    | 265.34     | 265.34     | 265.34     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26       | 0.26       | 0.26       |   0.0 |  0.10
Output  | 0.00022794 | 0.00022794 | 0.00022794 |   0.0 |  0.00
Modify  | 1.5156     | 1.5156     | 1.5156     |   0.0 |  0.57
Other   |            | 0.1764     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702194.0 ave      702194 max      702194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702194
Ave neighs/atom = 87.774250
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 = 253.190337478191, Press = -4.08532695900203
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -59252.856   -59252.856   -59517.153   -59517.153    255.61782    255.61782    45170.419    45170.419   -1477.4433   -1477.4433 
   29000   -59255.119   -59255.119   -59517.011   -59517.011    253.29241    253.29241    45136.619    45136.619    1662.7946    1662.7946 
Loop time of 267.641 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.345 hours/ns, 3.736 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    | 265.71     | 265.71     | 265.71     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25734    | 0.25734    | 0.25734    |   0.0 |  0.10
Output  | 0.00022397 | 0.00022397 | 0.00022397 |   0.0 |  0.00
Modify  | 1.4982     | 1.4982     | 1.4982     |   0.0 |  0.56
Other   |            | 0.1761     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702162.0 ave      702162 max      702162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702162
Ave neighs/atom = 87.770250
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 = 253.167841383362, Press = -1.55934759526839
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -59255.119   -59255.119   -59517.011   -59517.011    253.29241    253.29241    45136.619    45136.619    1662.7946    1662.7946 
   30000   -59250.106   -59250.106   -59518.162   -59518.162    259.25413    259.25413    45173.978    45173.978   -1953.4208   -1953.4208 
Loop time of 266.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.072 hours/ns, 3.750 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    | 264.71     | 264.71     | 264.71     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26051    | 0.26051    | 0.26051    |   0.0 |  0.10
Output  | 0.00022908 | 0.00022908 | 0.00022908 |   0.0 |  0.00
Modify  | 1.5102     | 1.5102     | 1.5102     |   0.0 |  0.57
Other   |            | 0.1771     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702724.0 ave      702724 max      702724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702724
Ave neighs/atom = 87.840500
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 = 253.14596344937, Press = -1.19411812576631
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -59250.106   -59250.106   -59518.162   -59518.162    259.25413    259.25413    45173.978    45173.978   -1953.4208   -1953.4208 
   31000     -59256.5     -59256.5   -59515.028   -59515.028    250.03811    250.03811    45149.692    45149.692    430.07651    430.07651 
Loop time of 261.448 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.624 hours/ns, 3.825 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.56     | 259.56     | 259.56     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25479    | 0.25479    | 0.25479    |   0.0 |  0.10
Output  | 0.00022426 | 0.00022426 | 0.00022426 |   0.0 |  0.00
Modify  | 1.4583     | 1.4583     | 1.4583     |   0.0 |  0.56
Other   |            | 0.1726     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      701982.0 ave      701982 max      701982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701982
Ave neighs/atom = 87.747750
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 = 253.148716775221, Press = -3.54610109917831
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
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000     -59256.5     -59256.5   -59515.028   -59515.028    250.03811    250.03811    45149.692    45149.692    430.07651    430.07651 
   32000   -59253.868   -59253.868    -59515.52    -59515.52    253.06016    253.06016    45142.965    45142.965    1209.5525    1209.5525 
Loop time of 255.775 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 71.048 hours/ns, 3.910 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    | 253.95     | 253.95     | 253.95     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24659    | 0.24659    | 0.24659    |   0.0 |  0.10
Output  | 0.00031417 | 0.00031417 | 0.00031417 |   0.0 |  0.00
Modify  | 1.4119     | 1.4119     | 1.4119     |   0.0 |  0.55
Other   |            | 0.1685     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      702722.0 ave      702722 max      702722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702722
Ave neighs/atom = 87.840250
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
45155.084901723

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0