# 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 = 0.006 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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   -59460.126   -59460.126   -59783.908   -59783.908       313.15       313.15     44977.23     44977.23    7689.1664    7689.1664 
    1000   -59104.555   -59104.555    -59433.39    -59433.39    318.03776    318.03776    45231.677    45231.677    -2494.606    -2494.606 
Loop time of 248.554 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 69.043 hours/ns, 4.023 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    | 246.82     | 246.82     | 246.82     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24488    | 0.24488    | 0.24488    |   0.0 |  0.10
Output  | 0.00026819 | 0.00026819 | 0.00026819 |   0.0 |  0.00
Modify  | 1.3265     | 1.3265     | 1.3265     |   0.0 |  0.53
Other   |            | 0.1654     |            |       |  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   -59104.555   -59104.555    -59433.39    -59433.39    318.03776    318.03776    45231.677    45231.677    -2494.606    -2494.606 
    2000   -59138.456   -59138.456   -59469.933   -59469.933    320.59299    320.59299    45195.493    45195.493   -432.50838   -432.50838 
Loop time of 272.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.710 hours/ns, 3.669 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    | 270.64     | 270.64     | 270.64     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25966    | 0.25966    | 0.25966    |   0.0 |  0.10
Output  | 0.00031003 | 0.00031003 | 0.00031003 |   0.0 |  0.00
Modify  | 1.4765     | 1.4765     | 1.4765     |   0.0 |  0.54
Other   |            | 0.1768     |            |       |  0.06

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:      703938.0 ave      703938 max      703938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703938
Ave neighs/atom = 87.992250
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   -59138.456   -59138.456   -59469.933   -59469.933    320.59299    320.59299    45195.493    45195.493   -432.50838   -432.50838 
    3000    -59123.52    -59123.52   -59444.412   -59444.412    310.35492    310.35492    45183.936    45183.936    1684.5062    1684.5062 
Loop time of 274.959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.377 hours/ns, 3.637 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    | 273.01     | 273.01     | 273.01     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26096    | 0.26096    | 0.26096    |   0.0 |  0.09
Output  | 0.00030064 | 0.00030064 | 0.00030064 |   0.0 |  0.00
Modify  | 1.5063     | 1.5063     | 1.5063     |   0.0 |  0.55
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:      703638.0 ave      703638 max      703638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703638
Ave neighs/atom = 87.954750
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    -59123.52    -59123.52   -59444.412   -59444.412    310.35492    310.35492    45183.936    45183.936    1684.5062    1684.5062 
    4000   -59127.445   -59127.445   -59449.582   -59449.582      311.559      311.559    45215.627    45215.627   -1659.5061   -1659.5061 
Loop time of 276.042 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.678 hours/ns, 3.623 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    | 274.09     | 274.09     | 274.09     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26241    | 0.26241    | 0.26241    |   0.0 |  0.10
Output  | 0.00026349 | 0.00026349 | 0.00026349 |   0.0 |  0.00
Modify  | 1.5102     | 1.5102     | 1.5102     |   0.0 |  0.55
Other   |            | 0.1804     |            |       |  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:      703952.0 ave      703952 max      703952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703952
Ave neighs/atom = 87.994000
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   -59127.445   -59127.445   -59449.582   -59449.582      311.559      311.559    45215.627    45215.627   -1659.5061   -1659.5061 
    5000   -59131.795   -59131.795   -59445.199   -59445.199    303.11232    303.11232    45182.025    45182.025    1347.7334    1347.7334 
Loop time of 274.783 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.329 hours/ns, 3.639 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    | 272.84     | 272.84     | 272.84     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26091    | 0.26091    | 0.26091    |   0.0 |  0.09
Output  | 0.00031172 | 0.00031172 | 0.00031172 |   0.0 |  0.00
Modify  | 1.4998     | 1.4998     | 1.4998     |   0.0 |  0.55
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:      703614.0 ave      703614 max      703614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703614
Ave neighs/atom = 87.951750
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 = 312.825106228262, Press = 610.27288427791
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   -59131.795   -59131.795   -59445.199   -59445.199    303.11232    303.11232    45182.025    45182.025    1347.7334    1347.7334 
    6000   -59122.134   -59122.134   -59445.687   -59445.687    312.92849    312.92849    45187.211    45187.211    1230.7398    1230.7398 
Loop time of 272.122 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.589 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    | 0.25796    | 0.25796    | 0.25796    |   0.0 |  0.09
Output  | 0.00022002 | 0.00022002 | 0.00022002 |   0.0 |  0.00
Modify  | 1.5047     | 1.5047     | 1.5047     |   0.0 |  0.55
Other   |            | 0.1768     |            |       |  0.06

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:      704572.0 ave      704572 max      704572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704572
Ave neighs/atom = 88.071500
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 = 312.723095185734, Press = -91.8012435915982
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   -59122.134   -59122.134   -59445.687   -59445.687    312.92849    312.92849    45187.211    45187.211    1230.7398    1230.7398 
    7000   -59133.706   -59133.706   -59447.092   -59447.092    303.09573    303.09573    45234.665    45234.665   -3787.8551   -3787.8551 
Loop time of 276.348 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.763 hours/ns, 3.619 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    | 274.4      | 274.4      | 274.4      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25976    | 0.25976    | 0.25976    |   0.0 |  0.09
Output  | 0.00027225 | 0.00027225 | 0.00027225 |   0.0 |  0.00
Modify  | 1.5128     | 1.5128     | 1.5128     |   0.0 |  0.55
Other   |            | 0.1766     |            |       |  0.06

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:      704376.0 ave      704376 max      704376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704376
Ave neighs/atom = 88.047000
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 = 312.991077072866, Press = 23.3022131106142
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   -59133.706   -59133.706   -59447.092   -59447.092    303.09573    303.09573    45234.665    45234.665   -3787.8551   -3787.8551 
    8000    -59123.29    -59123.29   -59450.737   -59450.737    316.69531    316.69531    45180.587    45180.587    1783.5182    1783.5182 
Loop time of 276.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.769 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    | 274.36     | 274.36     | 274.36     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26251    | 0.26251    | 0.26251    |   0.0 |  0.09
Output  | 0.00022536 | 0.00022536 | 0.00022536 |   0.0 |  0.00
Modify  | 1.5603     | 1.5603     | 1.5603     |   0.0 |  0.56
Other   |            | 0.1792     |            |       |  0.06

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:      702966.0 ave      702966 max      702966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702966
Ave neighs/atom = 87.870750
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 = 313.100268633308, Press = 8.95590283628452
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    -59123.29    -59123.29   -59450.737   -59450.737    316.69531    316.69531    45180.587    45180.587    1783.5182    1783.5182 
    9000   -59130.215   -59130.215   -59457.316   -59457.316    316.35974    316.35974    45204.208    45204.208    -771.6737    -771.6737 
Loop time of 277.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.311 ns/day, 77.201 hours/ns, 3.598 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    | 275.92     | 275.92     | 275.92     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26286    | 0.26286    | 0.26286    |   0.0 |  0.09
Output  | 0.00022706 | 0.00022706 | 0.00022706 |   0.0 |  0.00
Modify  | 1.5538     | 1.5538     | 1.5538     |   0.0 |  0.56
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:      704322.0 ave      704322 max      704322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704322
Ave neighs/atom = 88.040250
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 = 313.018278502549, Press = -7.16589862399794
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   -59130.215   -59130.215   -59457.316   -59457.316    316.35974    316.35974    45204.208    45204.208    -771.6737    -771.6737 
   10000   -59130.133   -59130.133   -59455.646   -59455.646    314.82382    314.82382    45204.467    45204.467   -494.57355   -494.57355 
Loop time of 276.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.677 hours/ns, 3.623 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    | 274.05     | 274.05     | 274.05     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26383    | 0.26383    | 0.26383    |   0.0 |  0.10
Output  | 0.00023036 | 0.00023036 | 0.00023036 |   0.0 |  0.00
Modify  | 1.5439     | 1.5439     | 1.5439     |   0.0 |  0.56
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:      703272.0 ave      703272 max      703272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703272
Ave neighs/atom = 87.909000
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 = 313.130599394749, Press = 8.91306092441714
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   -59130.133   -59130.133   -59455.646   -59455.646    314.82382    314.82382    45204.467    45204.467   -494.57355   -494.57355 
   11000    -59121.62    -59121.62   -59450.589   -59450.589    318.16653    318.16653    45171.247    45171.247    2890.6719    2890.6719 
Loop time of 277.056 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.960 hours/ns, 3.609 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    | 275.03     | 275.03     | 275.03     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26578    | 0.26578    | 0.26578    |   0.0 |  0.10
Output  | 0.00022606 | 0.00022606 | 0.00022606 |   0.0 |  0.00
Modify  | 1.5764     | 1.5764     | 1.5764     |   0.0 |  0.57
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:      703680.0 ave      703680 max      703680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703680
Ave neighs/atom = 87.960000
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 = 313.110318634206, Press = -2.77539785278781
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    -59121.62    -59121.62   -59450.589   -59450.589    318.16653    318.16653    45171.247    45171.247    2890.6719    2890.6719 
   12000   -59129.933   -59129.933   -59455.144   -59455.144    314.53214    314.53214    45241.719    45241.719   -4321.6039   -4321.6039 
Loop time of 272.786 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.774 hours/ns, 3.666 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    | 270.79     | 270.79     | 270.79     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26182    | 0.26182    | 0.26182    |   0.0 |  0.10
Output  | 0.00030768 | 0.00030768 | 0.00030768 |   0.0 |  0.00
Modify  | 1.5533     | 1.5533     | 1.5533     |   0.0 |  0.57
Other   |            | 0.1791     |            |       |  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:      704524.0 ave      704524 max      704524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704524
Ave neighs/atom = 88.065500
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 = 313.263806373106, Press = -7.01724196447708
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   -59129.933   -59129.933   -59455.144   -59455.144    314.53214    314.53214    45241.719    45241.719   -4321.6039   -4321.6039 
   13000   -59124.601   -59124.601   -59452.346   -59452.346     316.9832     316.9832    45189.336    45189.336    1000.7885    1000.7885 
Loop time of 275.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.414 hours/ns, 3.635 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    | 273.11     | 273.11     | 273.11     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26132    | 0.26132    | 0.26132    |   0.0 |  0.09
Output  | 0.00027183 | 0.00027183 | 0.00027183 |   0.0 |  0.00
Modify  | 1.5403     | 1.5403     | 1.5403     |   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:      702816.0 ave      702816 max      702816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702816
Ave neighs/atom = 87.852000
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 = 313.391060395215, Press = 10.3722533365468
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   -59124.601   -59124.601   -59452.346   -59452.346     316.9832     316.9832    45189.336    45189.336    1000.7885    1000.7885 
   14000   -59133.143   -59133.143    -59452.88    -59452.88    309.23777    309.23777    45190.837    45190.837    477.05841    477.05841 
Loop time of 275.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.633 hours/ns, 3.625 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    | 273.88     | 273.88     | 273.88     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26497    | 0.26497    | 0.26497    |   0.0 |  0.10
Output  | 0.00029958 | 0.00029958 | 0.00029958 |   0.0 |  0.00
Modify  | 1.5531     | 1.5531     | 1.5531     |   0.0 |  0.56
Other   |            | 0.1804     |            |       |  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:      704040.0 ave      704040 max      704040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704040
Ave neighs/atom = 88.005000
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 = 313.346760858351, Press = -1.62476311445055
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   -59133.143   -59133.143    -59452.88    -59452.88    309.23777    309.23777    45190.837    45190.837    477.05841    477.05841 
   15000   -59125.803   -59125.803   -59453.094   -59453.094    316.54348    316.54348    45208.834    45208.834   -1080.9828   -1080.9828 
Loop time of 268.741 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.650 hours/ns, 3.721 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    | 266.84     | 266.84     | 266.84     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25496    | 0.25496    | 0.25496    |   0.0 |  0.09
Output  | 0.00050491 | 0.00050491 | 0.00050491 |   0.0 |  0.00
Modify  | 1.4701     | 1.4701     | 1.4701     |   0.0 |  0.55
Other   |            | 0.1729     |            |       |  0.06

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:      704070.0 ave      704070 max      704070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704070
Ave neighs/atom = 88.008750
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 = 313.301400239239, Press = 0.802092040375102
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   -59125.803   -59125.803   -59453.094   -59453.094    316.54348    316.54348    45208.834    45208.834   -1080.9828   -1080.9828 
   16000   -59130.801   -59130.801   -59453.874   -59453.874     312.4638     312.4638     45185.33     45185.33    1201.3822    1201.3822 
Loop time of 273.604 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 76.001 hours/ns, 3.655 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    | 271.64     | 271.64     | 271.64     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26181    | 0.26181    | 0.26181    |   0.0 |  0.10
Output  | 0.00022978 | 0.00022978 | 0.00022978 |   0.0 |  0.00
Modify  | 1.528      | 1.528      | 1.528      |   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:      703402.0 ave      703402 max      703402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703402
Ave neighs/atom = 87.925250
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 = 313.134446889845, Press = 2.47694563137634
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   -59130.801   -59130.801   -59453.874   -59453.874     312.4638     312.4638     45185.33     45185.33    1201.3822    1201.3822 
   17000   -59128.648   -59128.648   -59455.251   -59455.251    315.87762    315.87762    45201.128    45201.128   -273.85145   -273.85145 
Loop time of 273.742 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 76.039 hours/ns, 3.653 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    | 271.78     | 271.78     | 271.78     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26201    | 0.26201    | 0.26201    |   0.0 |  0.10
Output  | 0.00022428 | 0.00022428 | 0.00022428 |   0.0 |  0.00
Modify  | 1.5218     | 1.5218     | 1.5218     |   0.0 |  0.56
Other   |            | 0.1788     |            |       |  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:      703982.0 ave      703982 max      703982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703982
Ave neighs/atom = 87.997750
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 = 313.140830060741, Press = -5.2295395277129
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   -59128.648   -59128.648   -59455.251   -59455.251    315.87762    315.87762    45201.128    45201.128   -273.85145   -273.85145 
   18000   -59132.137   -59132.137   -59454.343   -59454.343     311.6257     311.6257    45223.955    45223.955   -2704.6091   -2704.6091 
Loop time of 273.897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.083 hours/ns, 3.651 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    | 271.94     | 271.94     | 271.94     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26074    | 0.26074    | 0.26074    |   0.0 |  0.10
Output  | 0.00022094 | 0.00022094 | 0.00022094 |   0.0 |  0.00
Modify  | 1.5151     | 1.5151     | 1.5151     |   0.0 |  0.55
Other   |            | 0.1782     |            |       |  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:      703578.0 ave      703578 max      703578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703578
Ave neighs/atom = 87.947250
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 = 313.008572882321, Press = 5.25395709822961
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   -59132.137   -59132.137   -59454.343   -59454.343     311.6257     311.6257    45223.955    45223.955   -2704.6091   -2704.6091 
   19000   -59132.628   -59132.628   -59452.876   -59452.876    309.73261    309.73261     45161.49     45161.49    3505.7088    3505.7088 
Loop time of 268.889 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.691 hours/ns, 3.719 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    | 266.96     | 266.96     | 266.96     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2585     | 0.2585     | 0.2585     |   0.0 |  0.10
Output  | 0.00022893 | 0.00022893 | 0.00022893 |   0.0 |  0.00
Modify  | 1.4935     | 1.4935     | 1.4935     |   0.0 |  0.56
Other   |            | 0.1758     |            |       |  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:      702882.0 ave      702882 max      702882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702882
Ave neighs/atom = 87.860250
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 = 313.009163306546, Press = 1.13853412891464
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   -59132.628   -59132.628   -59452.876   -59452.876    309.73261    309.73261     45161.49     45161.49    3505.7088    3505.7088 
   20000   -59130.303   -59130.303   -59453.911   -59453.911    312.98223    312.98223    45211.653    45211.653   -1404.5293   -1404.5293 
Loop time of 275.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.558 hours/ns, 3.628 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    | 273.62     | 273.62     | 273.62     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26696    | 0.26696    | 0.26696    |   0.0 |  0.10
Output  | 0.00022761 | 0.00022761 | 0.00022761 |   0.0 |  0.00
Modify  | 1.542      | 1.542      | 1.542      |   0.0 |  0.56
Other   |            | 0.1792     |            |       |  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:      704702.0 ave      704702 max      704702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704702
Ave neighs/atom = 88.087750
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 = 313.002787384452, Press = -1.94053198442661
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   -59130.303   -59130.303   -59453.911   -59453.911    312.98223    312.98223    45211.653    45211.653   -1404.5293   -1404.5293 
   21000   -59129.733   -59129.733   -59450.461   -59450.461    310.19594    310.19594    45198.654    45198.654   -128.86804   -128.86804 
Loop time of 267.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.425 hours/ns, 3.732 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    | 266.02     | 266.02     | 266.02     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25661    | 0.25661    | 0.25661    |   0.0 |  0.10
Output  | 0.00027326 | 0.00027326 | 0.00027326 |   0.0 |  0.00
Modify  | 1.4768     | 1.4768     | 1.4768     |   0.0 |  0.55
Other   |            | 0.1734     |            |       |  0.06

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:      703474.0 ave      703474 max      703474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703474
Ave neighs/atom = 87.934250
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 = 313.079030600869, Press = 1.53228279066735
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   -59129.733   -59129.733   -59450.461   -59450.461    310.19594    310.19594    45198.654    45198.654   -128.86804   -128.86804 
   22000   -59127.732   -59127.732    -59449.74    -59449.74    311.43356    311.43356    45191.864    45191.864    646.73711    646.73711 
Loop time of 261.736 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.704 hours/ns, 3.821 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    | 259.86     | 259.86     | 259.86     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25581    | 0.25581    | 0.25581    |   0.0 |  0.10
Output  | 0.00023994 | 0.00023994 | 0.00023994 |   0.0 |  0.00
Modify  | 1.4499     | 1.4499     | 1.4499     |   0.0 |  0.55
Other   |            | 0.1725     |            |       |  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:      703858.0 ave      703858 max      703858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703858
Ave neighs/atom = 87.982250
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45197.9531546591

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0