# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.305457 54.305457 54.305457)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 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_533426548156_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36530.578   -36530.578    -36854.36    -36854.36       313.15       313.15    160151.28    160151.28    2159.4321    2159.4321 
    1000   -36161.786   -36161.786   -36485.233   -36485.233    312.82654    312.82654    158487.35    158487.35    384.67539    384.67539 
Loop time of 281.042 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.307 ns/day, 78.067 hours/ns, 3.558 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    | 279.66     | 279.66     | 279.66     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11822    | 0.11822    | 0.11822    |   0.0 |  0.04
Output  | 0.00055039 | 0.00055039 | 0.00055039 |   0.0 |  0.00
Modify  | 1.1369     | 1.1369     | 1.1369     |   0.0 |  0.40
Other   |            | 0.1261     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36161.786   -36161.786   -36485.233   -36485.233    312.82654    312.82654    158487.35    158487.35    384.67539    384.67539 
    2000   -36198.066   -36198.066   -36520.791   -36520.791    312.12719    312.12719    158705.55    158705.55    177.52487    177.52487 
Loop time of 284.372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.304 ns/day, 78.992 hours/ns, 3.517 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    | 282.99     | 282.99     | 282.99     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11943    | 0.11943    | 0.11943    |   0.0 |  0.04
Output  | 0.0002726  | 0.0002726  | 0.0002726  |   0.0 |  0.00
Modify  | 1.1336     | 1.1336     | 1.1336     |   0.0 |  0.40
Other   |            | 0.1243     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388754.0 ave      388754 max      388754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388754
Ave neighs/atom = 48.594250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36198.066   -36198.066   -36520.791   -36520.791    312.12719    312.12719    158705.55    158705.55    177.52487    177.52487 
    3000   -36172.554   -36172.554    -36497.42    -36497.42    314.19769    314.19769    158635.86    158635.86    -564.1114    -564.1114 
Loop time of 265.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.661 hours/ns, 3.771 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.84     | 263.84     | 263.84     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11362    | 0.11362    | 0.11362    |   0.0 |  0.04
Output  | 0.00042698 | 0.00042698 | 0.00042698 |   0.0 |  0.00
Modify  | 1.0891     | 1.0891     | 1.0891     |   0.0 |  0.41
Other   |            | 0.1362     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      385628.0 ave      385628 max      385628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 385628
Ave neighs/atom = 48.203500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36172.554   -36172.554    -36497.42    -36497.42    314.19769    314.19769    158635.86    158635.86    -564.1114    -564.1114 
    4000   -36194.271   -36194.271   -36510.751   -36510.751    306.08782    306.08782    158617.15    158617.15    7.4093651    7.4093651 
Loop time of 231.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.373 ns/day, 64.391 hours/ns, 4.314 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.58     | 230.58     | 230.58     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10357    | 0.10357    | 0.10357    |   0.0 |  0.04
Output  | 0.00021326 | 0.00021326 | 0.00021326 |   0.0 |  0.00
Modify  | 0.98467    | 0.98467    | 0.98467    |   0.0 |  0.42
Other   |            | 0.1359     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      388040.0 ave      388040 max      388040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388040
Ave neighs/atom = 48.505000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36194.271   -36194.271   -36510.751   -36510.751    306.08782    306.08782    158617.15    158617.15    7.4093651    7.4093651 
    5000   -36175.008   -36175.008   -36507.201   -36507.201    321.28491    321.28491    158616.86    158616.86   -21.825777   -21.825777 
Loop time of 258.329 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.334 ns/day, 71.758 hours/ns, 3.871 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.91     | 256.91     | 256.91     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1297     | 0.1297     | 0.1297     |   0.0 |  0.05
Output  | 0.00025077 | 0.00025077 | 0.00025077 |   0.0 |  0.00
Modify  | 1.1333     | 1.1333     | 1.1333     |   0.0 |  0.44
Other   |            | 0.1513     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387160.0 ave      387160 max      387160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387160
Ave neighs/atom = 48.395000
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 = 317.244507330295, Press = 208.77266484089
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36175.008   -36175.008   -36507.201   -36507.201    321.28491    321.28491    158616.86    158616.86   -21.825777   -21.825777 
    6000       -36192       -36192    -36507.84    -36507.84    305.46883    305.46883    158527.16    158527.16    330.32482    330.32482 
Loop time of 273.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 76.025 hours/ns, 3.654 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.21     | 272.21     | 272.21     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.05
Output  | 0.0001711  | 0.0001711  | 0.0001711  |   0.0 |  0.00
Modify  | 1.1934     | 1.1934     | 1.1934     |   0.0 |  0.44
Other   |            | 0.1582     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387654.0 ave      387654 max      387654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387654
Ave neighs/atom = 48.456750
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 = 313.403854649765, Press = 12.0541968470154
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000       -36192       -36192    -36507.84    -36507.84    305.46883    305.46883    158527.16    158527.16    330.32482    330.32482 
    7000   -36177.123   -36177.123    -36503.78    -36503.78    315.93028    315.93028    158523.42    158523.42    244.47348    244.47348 
Loop time of 176.642 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.067 hours/ns, 5.661 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.68     | 175.68     | 175.68     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076191   | 0.076191   | 0.076191   |   0.0 |  0.04
Output  | 0.00013731 | 0.00013731 | 0.00013731 |   0.0 |  0.00
Modify  | 0.7806     | 0.7806     | 0.7806     |   0.0 |  0.44
Other   |            | 0.1043     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      387806.0 ave      387806 max      387806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387806
Ave neighs/atom = 48.475750
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 = 313.390291609459, Press = 8.87376886284526
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36177.123   -36177.123    -36503.78    -36503.78    315.93028    315.93028    158523.42    158523.42    244.47348    244.47348 
    8000   -36189.552   -36189.552   -36508.644   -36508.644    308.61354    308.61354     158511.5     158511.5    500.92863    500.92863 
Loop time of 168.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.512 ns/day, 46.849 hours/ns, 5.929 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    | 167.76     | 167.76     | 167.76     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069465   | 0.069465   | 0.069465   |   0.0 |  0.04
Output  | 0.00023951 | 0.00023951 | 0.00023951 |   0.0 |  0.00
Modify  | 0.74202    | 0.74202    | 0.74202    |   0.0 |  0.44
Other   |            | 0.09039    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388666.0 ave      388666 max      388666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388666
Ave neighs/atom = 48.583250
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 = 313.204480486712, Press = 20.5462373949616
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36189.552   -36189.552   -36508.644   -36508.644    308.61354    308.61354     158511.5     158511.5    500.92863    500.92863 
    9000   -36178.289   -36178.289   -36503.749   -36503.749    314.77273    314.77273    158674.65    158674.65   -616.99092   -616.99092 
Loop time of 168.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.669 hours/ns, 5.952 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    | 167.11     | 167.11     | 167.11     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068901   | 0.068901   | 0.068901   |   0.0 |  0.04
Output  | 0.00013135 | 0.00013135 | 0.00013135 |   0.0 |  0.00
Modify  | 0.73758    | 0.73758    | 0.73758    |   0.0 |  0.44
Other   |            | 0.08924    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      387722.0 ave      387722 max      387722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387722
Ave neighs/atom = 48.465250
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 = 313.278079849696, Press = 4.15607886250185
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36178.289   -36178.289   -36503.749   -36503.749    314.77273    314.77273    158674.65    158674.65   -616.99092   -616.99092 
   10000   -36188.602   -36188.602   -36508.667   -36508.667    309.55457    309.55457    158645.75    158645.75   -415.31465   -415.31465 
Loop time of 166.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.285 hours/ns, 6.001 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    | 165.74     | 165.74     | 165.74     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068983   | 0.068983   | 0.068983   |   0.0 |  0.04
Output  | 0.00014559 | 0.00014559 | 0.00014559 |   0.0 |  0.00
Modify  | 0.73247    | 0.73247    | 0.73247    |   0.0 |  0.44
Other   |            | 0.08887    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      387786.0 ave      387786 max      387786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387786
Ave neighs/atom = 48.473250
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 = 313.193823702663, Press = 3.40358994136944
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36188.602   -36188.602   -36508.667   -36508.667    309.55457    309.55457    158645.75    158645.75   -415.31465   -415.31465 
   11000    -36179.71    -36179.71   -36506.943   -36506.943    316.48847    316.48847     158563.6     158563.6    3.7759167    3.7759167 
Loop time of 165.901 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.084 hours/ns, 6.028 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.03     | 165.03     | 165.03     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068578   | 0.068578   | 0.068578   |   0.0 |  0.04
Output  | 0.00015551 | 0.00015551 | 0.00015551 |   0.0 |  0.00
Modify  | 0.71353    | 0.71353    | 0.71353    |   0.0 |  0.43
Other   |            | 0.08923    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      387434.0 ave      387434 max      387434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387434
Ave neighs/atom = 48.429250
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 = 313.322619066539, Press = 2.71707379080116
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -36179.71    -36179.71   -36506.943   -36506.943    316.48847    316.48847     158563.6     158563.6    3.7759167    3.7759167 
   12000   -36187.813   -36187.813   -36506.329   -36506.329    308.05617    308.05617    158623.73    158623.73   -204.32133   -204.32133 
Loop time of 182.315 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.474 ns/day, 50.643 hours/ns, 5.485 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.32     | 181.32     | 181.32     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078833   | 0.078833   | 0.078833   |   0.0 |  0.04
Output  | 0.00021887 | 0.00021887 | 0.00021887 |   0.0 |  0.00
Modify  | 0.80907    | 0.80907    | 0.80907    |   0.0 |  0.44
Other   |            | 0.1081     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388310.0 ave      388310 max      388310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388310
Ave neighs/atom = 48.538750
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 = 313.242167877769, Press = 1.01442403726844
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36187.813   -36187.813   -36506.329   -36506.329    308.05617    308.05617    158623.73    158623.73   -204.32133   -204.32133 
   13000   -36187.381   -36187.381    -36508.79    -36508.79    310.85463    310.85463    158597.14    158597.14    70.121786    70.121786 
Loop time of 168.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.682 hours/ns, 5.950 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.15     | 167.15     | 167.15     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068833   | 0.068833   | 0.068833   |   0.0 |  0.04
Output  | 0.00014528 | 0.00014528 | 0.00014528 |   0.0 |  0.00
Modify  | 0.74438    | 0.74438    | 0.74438    |   0.0 |  0.44
Other   |            | 0.09264    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387888.0 ave      387888 max      387888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387888
Ave neighs/atom = 48.486000
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 = 313.244858186563, Press = 2.64394120575479
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36187.381   -36187.381    -36508.79    -36508.79    310.85463    310.85463    158597.14    158597.14    70.121786    70.121786 
   14000   -36178.396   -36178.396   -36505.425   -36505.425    316.29009    316.29009    158740.12    158740.12   -627.59837   -627.59837 
Loop time of 166.272 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.187 hours/ns, 6.014 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.38     | 165.38     | 165.38     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070921   | 0.070921   | 0.070921   |   0.0 |  0.04
Output  | 0.00014374 | 0.00014374 | 0.00014374 |   0.0 |  0.00
Modify  | 0.72591    | 0.72591    | 0.72591    |   0.0 |  0.44
Other   |            | 0.09607    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      387306.0 ave      387306 max      387306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387306
Ave neighs/atom = 48.413250
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 = 313.237334170108, Press = 1.08161128272379
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36178.396   -36178.396   -36505.425   -36505.425    316.29009    316.29009    158740.12    158740.12   -627.59837   -627.59837 
   15000   -36186.784   -36186.784   -36508.914   -36508.914    311.55239    311.55239    158576.16    158576.16    187.06371    187.06371 
Loop time of 224.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.384 ns/day, 62.455 hours/ns, 4.448 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.59     | 223.59     | 223.59     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.05
Output  | 0.00016475 | 0.00016475 | 0.00016475 |   0.0 |  0.00
Modify  | 1.0116     | 1.0116     | 1.0116     |   0.0 |  0.45
Other   |            | 0.1359     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      386990.0 ave      386990 max      386990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386990
Ave neighs/atom = 48.373750
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 = 313.329071001511, Press = -2.935422748888
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36186.784   -36186.784   -36508.914   -36508.914    311.55239    311.55239    158576.16    158576.16    187.06371    187.06371 
   16000   -36173.701   -36173.701   -36502.625   -36502.625    318.12352    318.12352    158493.56    158493.56    626.58373    626.58373 
Loop time of 167.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.442 hours/ns, 5.981 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.3      | 166.3      | 166.3      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071466   | 0.071466   | 0.071466   |   0.0 |  0.04
Output  | 0.00013078 | 0.00013078 | 0.00013078 |   0.0 |  0.00
Modify  | 0.72084    | 0.72084    | 0.72084    |   0.0 |  0.43
Other   |            | 0.09656    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387492.0 ave      387492 max      387492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387492
Ave neighs/atom = 48.436500
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 = 313.380831335989, Press = -0.491698706483611
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36173.701   -36173.701   -36502.625   -36502.625    318.12352    318.12352    158493.56    158493.56    626.58373    626.58373 
   17000   -36187.408   -36187.408   -36509.598   -36509.598    311.60995    311.60995    158563.92    158563.92    239.50179    239.50179 
Loop time of 168.312 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.513 ns/day, 46.753 hours/ns, 5.941 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    | 167.43     | 167.43     | 167.43     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067978   | 0.067978   | 0.067978   |   0.0 |  0.04
Output  | 0.00021876 | 0.00021876 | 0.00021876 |   0.0 |  0.00
Modify  | 0.72559    | 0.72559    | 0.72559    |   0.0 |  0.43
Other   |            | 0.08462    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387792.0 ave      387792 max      387792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387792
Ave neighs/atom = 48.474000
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 = 313.428578883463, Press = -0.0942430469674674
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36187.408   -36187.408   -36509.598   -36509.598    311.60995    311.60995    158563.92    158563.92    239.50179    239.50179 
   18000   -36181.281   -36181.281   -36506.706   -36506.706    314.73899    314.73899     158419.3     158419.3    857.99954    857.99954 
Loop time of 159.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.285 hours/ns, 6.272 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    | 158.61     | 158.61     | 158.61     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063423   | 0.063423   | 0.063423   |   0.0 |  0.04
Output  | 0.00013562 | 0.00013562 | 0.00013562 |   0.0 |  0.00
Modify  | 0.68019    | 0.68019    | 0.68019    |   0.0 |  0.43
Other   |            | 0.07732    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6728.00 ave        6728 max        6728 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:      387552.0 ave      387552 max      387552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387552
Ave neighs/atom = 48.444000
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 = 313.481181633186, Press = -0.204766924953365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36181.281   -36181.281   -36506.706   -36506.706    314.73899    314.73899     158419.3     158419.3    857.99954    857.99954 
   19000   -36189.977   -36189.977   -36510.665   -36510.665    310.15719    310.15719    158430.03    158430.03    901.75853    901.75853 
Loop time of 159.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.308 hours/ns, 6.269 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    | 158.69     | 158.69     | 158.69     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063231   | 0.063231   | 0.063231   |   0.0 |  0.04
Output  | 0.00013011 | 0.00013011 | 0.00013011 |   0.0 |  0.00
Modify  | 0.67811    | 0.67811    | 0.67811    |   0.0 |  0.43
Other   |            | 0.07699    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      388434.0 ave      388434 max      388434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388434
Ave neighs/atom = 48.554250
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 = 313.503520942668, Press = 0.0498208824285335
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36189.977   -36189.977   -36510.665   -36510.665    310.15719    310.15719    158430.03    158430.03    901.75853    901.75853 
   20000   -36185.132   -36185.132   -36509.756   -36509.756    313.96502    313.96502     158467.1     158467.1    682.44664    682.44664 
Loop time of 159.681 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.541 ns/day, 44.356 hours/ns, 6.263 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    | 158.86     | 158.86     | 158.86     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064156   | 0.064156   | 0.064156   |   0.0 |  0.04
Output  | 0.0002221  | 0.0002221  | 0.0002221  |   0.0 |  0.00
Modify  | 0.67916    | 0.67916    | 0.67916    |   0.0 |  0.43
Other   |            | 0.07692    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      388066.0 ave      388066 max      388066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388066
Ave neighs/atom = 48.508250
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 = 313.428731975246, Press = 0.104978577690694
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36185.132   -36185.132   -36509.756   -36509.756    313.96502    313.96502     158467.1     158467.1    682.44664    682.44664 
   21000   -36188.767   -36188.767   -36512.703   -36512.703    313.29849    313.29849    158607.64    158607.64     178.7061     178.7061 
Loop time of 161.168 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.536 ns/day, 44.769 hours/ns, 6.205 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    | 160.33     | 160.33     | 160.33     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06451    | 0.06451    | 0.06451    |   0.0 |  0.04
Output  | 0.0001341  | 0.0001341  | 0.0001341  |   0.0 |  0.00
Modify  | 0.69124    | 0.69124    | 0.69124    |   0.0 |  0.43
Other   |            | 0.07895    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      388222.0 ave      388222 max      388222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388222
Ave neighs/atom = 48.527750
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 = 313.385330639818, Press = 0.521058036513959
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36188.767   -36188.767   -36512.703   -36512.703    313.29849    313.29849    158607.64    158607.64     178.7061     178.7061 
   22000   -36178.687   -36178.687   -36507.585   -36507.585    318.09784    318.09784    158591.52    158591.52   -145.41314   -145.41314 
Loop time of 159.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.543 ns/day, 44.233 hours/ns, 6.280 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    | 158.42     | 158.42     | 158.42     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063611   | 0.063611   | 0.063611   |   0.0 |  0.04
Output  | 0.00012905 | 0.00012905 | 0.00012905 |   0.0 |  0.00
Modify  | 0.67408    | 0.67408    | 0.67408    |   0.0 |  0.42
Other   |            | 0.07587    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      387304.0 ave      387304 max      387304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387304
Ave neighs/atom = 48.413000
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 = 313.433863026178, Press = 1.04381717338081
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36178.687   -36178.687   -36507.585   -36507.585    318.09784    318.09784    158591.52    158591.52   -145.41314   -145.41314 
   23000   -36189.537   -36189.537   -36511.993   -36511.993    311.86761    311.86761    158540.69    158540.69    145.60037    145.60037 
Loop time of 159.186 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.543 ns/day, 44.218 hours/ns, 6.282 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    | 158.37     | 158.37     | 158.37     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063912   | 0.063912   | 0.063912   |   0.0 |  0.04
Output  | 0.0001367  | 0.0001367  | 0.0001367  |   0.0 |  0.00
Modify  | 0.67718    | 0.67718    | 0.67718    |   0.0 |  0.43
Other   |            | 0.07585    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      388210.0 ave      388210 max      388210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388210
Ave neighs/atom = 48.526250
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 = 313.408828970709, Press = 0.848627598758532
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36189.537   -36189.537   -36511.993   -36511.993    311.86761    311.86761    158540.69    158540.69    145.60037    145.60037 
   24000   -36185.862   -36185.862   -36507.092   -36507.092     310.6819     310.6819    158532.39    158532.39    59.849706    59.849706 
Loop time of 162.816 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.531 ns/day, 45.227 hours/ns, 6.142 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    | 161.96     | 161.96     | 161.96     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066584   | 0.066584   | 0.066584   |   0.0 |  0.04
Output  | 0.00014642 | 0.00014642 | 0.00014642 |   0.0 |  0.00
Modify  | 0.70455    | 0.70455    | 0.70455    |   0.0 |  0.43
Other   |            | 0.08399    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      388140.0 ave      388140 max      388140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388140
Ave neighs/atom = 48.517500
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 = 313.419800567963, Press = 1.0826146996727
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36185.862   -36185.862   -36507.092   -36507.092     310.6819     310.6819    158532.39    158532.39    59.849706    59.849706 
   25000   -36183.178   -36183.178   -36508.489   -36508.489    314.62887    314.62887    158602.53    158602.53    -215.0566    -215.0566 
Loop time of 163.709 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.528 ns/day, 45.475 hours/ns, 6.108 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    | 162.84     | 162.84     | 162.84     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067064   | 0.067064   | 0.067064   |   0.0 |  0.04
Output  | 0.00014501 | 0.00014501 | 0.00014501 |   0.0 |  0.00
Modify  | 0.71508    | 0.71508    | 0.71508    |   0.0 |  0.44
Other   |            | 0.0865     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388330.0 ave      388330 max      388330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388330
Ave neighs/atom = 48.541250
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 = 313.466585746855, Press = 0.0357405496169797
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36183.178   -36183.178   -36508.489   -36508.489    314.62887    314.62887    158602.53    158602.53    -215.0566    -215.0566 
   26000   -36179.477   -36179.477   -36505.952   -36505.952    315.75453    315.75453    158634.85    158634.85   -196.86347   -196.86347 
Loop time of 157.707 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.548 ns/day, 43.808 hours/ns, 6.341 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    | 156.89     | 156.89     | 156.89     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064181   | 0.064181   | 0.064181   |   0.0 |  0.04
Output  | 0.00012759 | 0.00012759 | 0.00012759 |   0.0 |  0.00
Modify  | 0.67376    | 0.67376    | 0.67376    |   0.0 |  0.43
Other   |            | 0.07875    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6732.00 ave        6732 max        6732 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:      387718.0 ave      387718 max      387718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387718
Ave neighs/atom = 48.464750
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 = 313.447662292298, Press = -0.260993047436675
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36179.477   -36179.477   -36505.952   -36505.952    315.75453    315.75453    158634.85    158634.85   -196.86347   -196.86347 
   27000   -36189.683   -36189.683   -36513.636   -36513.636    313.31474    313.31474    158666.35    158666.35   -198.72463   -198.72463 
Loop time of 159.371 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.270 hours/ns, 6.275 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    | 158.55     | 158.55     | 158.55     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063721   | 0.063721   | 0.063721   |   0.0 |  0.04
Output  | 0.00013673 | 0.00013673 | 0.00013673 |   0.0 |  0.00
Modify  | 0.67731    | 0.67731    | 0.67731    |   0.0 |  0.42
Other   |            | 0.0767     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387412.0 ave      387412 max      387412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387412
Ave neighs/atom = 48.426500
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 = 313.394055461633, Press = 2.05502445641855
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36189.683   -36189.683   -36513.636   -36513.636    313.31474    313.31474    158666.35    158666.35   -198.72463   -198.72463 
   28000    -36180.33    -36180.33   -36507.415   -36507.415    316.34424    316.34424    158608.87    158608.87   -145.82385   -145.82385 
Loop time of 155.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.556 ns/day, 43.133 hours/ns, 6.440 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    | 154.49     | 154.49     | 154.49     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062678   | 0.062678   | 0.062678   |   0.0 |  0.04
Output  | 0.00012826 | 0.00012826 | 0.00012826 |   0.0 |  0.00
Modify  | 0.65492    | 0.65492    | 0.65492    |   0.0 |  0.42
Other   |            | 0.0737     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      386650.0 ave      386650 max      386650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 386650
Ave neighs/atom = 48.331250
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 = 313.324823724654, Press = 0.850442611100044
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -36180.33    -36180.33   -36507.415   -36507.415    316.34424    316.34424    158608.87    158608.87   -145.82385   -145.82385 
   29000   -36184.348   -36184.348   -36506.222   -36506.222     311.3049     311.3049    158499.41    158499.41    239.21233    239.21233 
Loop time of 137.222 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.117 hours/ns, 7.287 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    | 136.55     | 136.55     | 136.55     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058048   | 0.058048   | 0.058048   |   0.0 |  0.04
Output  | 0.00011603 | 0.00011603 | 0.00011603 |   0.0 |  0.00
Modify  | 0.55516    | 0.55516    | 0.55516    |   0.0 |  0.40
Other   |            | 0.0626     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6729.00 ave        6729 max        6729 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:      387760.0 ave      387760 max      387760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387760
Ave neighs/atom = 48.470000
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 = 313.301993851517, Press = 0.77148089262613
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36184.348   -36184.348   -36506.222   -36506.222     311.3049     311.3049    158499.41    158499.41    239.21233    239.21233 
   30000   -36181.771   -36181.771   -36508.295   -36508.295     315.8014     315.8014    158601.69    158601.69    44.368131    44.368131 
Loop time of 137.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.095 hours/ns, 7.292 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    | 136.47     | 136.47     | 136.47     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058006   | 0.058006   | 0.058006   |   0.0 |  0.04
Output  | 0.00012499 | 0.00012499 | 0.00012499 |   0.0 |  0.00
Modify  | 0.55492    | 0.55492    | 0.55492    |   0.0 |  0.40
Other   |            | 0.06267    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      388360.0 ave      388360 max      388360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 388360
Ave neighs/atom = 48.545000
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 = 313.299610388262, Press = 0.525443325840899
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36181.771   -36181.771   -36508.295   -36508.295     315.8014     315.8014    158601.69    158601.69    44.368131    44.368131 
   31000   -36190.228   -36190.228   -36511.179   -36511.179     310.4121     310.4121     158717.8     158717.8   -601.62763   -601.62763 
Loop time of 137.313 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.629 ns/day, 38.143 hours/ns, 7.283 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    | 136.64     | 136.64     | 136.64     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057872   | 0.057872   | 0.057872   |   0.0 |  0.04
Output  | 0.00012815 | 0.00012815 | 0.00012815 |   0.0 |  0.00
Modify  | 0.55539    | 0.55539    | 0.55539    |   0.0 |  0.40
Other   |            | 0.06266    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      387482.0 ave      387482 max      387482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387482
Ave neighs/atom = 48.435250
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 = 313.295339508363, Press = 1.40103473996953
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36190.228   -36190.228   -36511.179   -36511.179     310.4121     310.4121     158717.8     158717.8   -601.62763   -601.62763 
   32000   -36182.938   -36182.938    -36506.22    -36506.22    312.66574    312.66574     158721.9     158721.9   -984.50649   -984.50649 
Loop time of 137.256 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.629 ns/day, 38.127 hours/ns, 7.286 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    | 136.58     | 136.58     | 136.58     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058215   | 0.058215   | 0.058215   |   0.0 |  0.04
Output  | 0.00012654 | 0.00012654 | 0.00012654 |   0.0 |  0.00
Modify  | 0.55594    | 0.55594    | 0.55594    |   0.0 |  0.41
Other   |            | 0.06276    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387058.0 ave      387058 max      387058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387058
Ave neighs/atom = 48.382250
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 = 313.256474988292, Press = 1.05160147501351
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36182.938   -36182.938    -36506.22    -36506.22    312.66574    312.66574     158721.9     158721.9   -984.50649   -984.50649 
   33000   -36194.588   -36194.588   -36515.304   -36515.304    310.18483    310.18483    158604.44    158604.44   -7.4000986   -7.4000986 
Loop time of 137.179 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.105 hours/ns, 7.290 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    | 136.5      | 136.5      | 136.5      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057771   | 0.057771   | 0.057771   |   0.0 |  0.04
Output  | 0.00012597 | 0.00012597 | 0.00012597 |   0.0 |  0.00
Modify  | 0.55459    | 0.55459    | 0.55459    |   0.0 |  0.40
Other   |            | 0.06215    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      387538.0 ave      387538 max      387538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387538
Ave neighs/atom = 48.442250
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 = 313.199358116834, Press = 0.788956224675904
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36194.588   -36194.588   -36515.304   -36515.304    310.18483    310.18483    158604.44    158604.44   -7.4000986   -7.4000986 
   34000    -36180.93    -36180.93   -36509.094   -36509.094    317.38795    317.38795    158580.24    158580.24   -44.085991   -44.085991 
Loop time of 137.187 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.108 hours/ns, 7.289 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    | 136.51     | 136.51     | 136.51     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057733   | 0.057733   | 0.057733   |   0.0 |  0.04
Output  | 0.00012667 | 0.00012667 | 0.00012667 |   0.0 |  0.00
Modify  | 0.55436    | 0.55436    | 0.55436    |   0.0 |  0.40
Other   |            | 0.06216    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      387174.0 ave      387174 max      387174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387174
Ave neighs/atom = 48.396750
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 = 313.174667369779, Press = 0.335361583930801
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -36180.93    -36180.93   -36509.094   -36509.094    317.38795    317.38795    158580.24    158580.24   -44.085991   -44.085991 
   35000   -36190.311   -36190.311   -36514.062   -36514.062    313.12026    313.12026    158642.47    158642.47   -211.48675   -211.48675 
Loop time of 137.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.065 hours/ns, 7.297 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    | 136.36     | 136.36     | 136.36     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05766    | 0.05766    | 0.05766    |   0.0 |  0.04
Output  | 0.00013095 | 0.00013095 | 0.00013095 |   0.0 |  0.00
Modify  | 0.55438    | 0.55438    | 0.55438    |   0.0 |  0.40
Other   |            | 0.06224    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387720.0 ave      387720 max      387720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387720
Ave neighs/atom = 48.465000
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 = 313.140422789918, Press = 0.46071344514652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -36190.311   -36190.311   -36514.062   -36514.062    313.12026    313.12026    158642.47    158642.47   -211.48675   -211.48675 
   36000   -36182.528   -36182.528   -36504.777   -36504.777    311.66808    311.66808     158514.8     158514.8    174.20004    174.20004 
Loop time of 136.992 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.631 ns/day, 38.053 hours/ns, 7.300 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    | 136.32     | 136.32     | 136.32     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057971   | 0.057971   | 0.057971   |   0.0 |  0.04
Output  | 0.00011724 | 0.00011724 | 0.00011724 |   0.0 |  0.00
Modify  | 0.55475    | 0.55475    | 0.55475    |   0.0 |  0.40
Other   |            | 0.06224    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      387166.0 ave      387166 max      387166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 387166
Ave neighs/atom = 48.395750
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
158582.238769082

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0