# 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 5.427092507481575*${_u_distance}
variable latticeconst_converted equal 5.427092507481575*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709250748158
Lattice spacing in x,y,z = 5.4270925 5.4270925 5.4270925
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 (54.270925 54.270925 54.270925)
  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 (54.270925 54.270925 54.270925)
  create_atoms CPU = 0.007 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_Lee_2007_Si__MO_774917820956_000
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 159845.963304675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.963304675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.963304675 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_774917820956_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 = 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   -36695.539   -36695.539       -37040       -37040       333.15       333.15    159845.96    159845.96    2301.7427    2301.7427 
    1000   -36320.484   -36320.484   -36679.808   -36679.808    347.52554    347.52554    160698.15    160698.15   -464.17231   -464.17231 
Loop time of 140.778 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.105 hours/ns, 7.103 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    | 139.13     | 139.13     | 139.13     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19966    | 0.19966    | 0.19966    |   0.0 |  0.14
Output  | 0.00026939 | 0.00026939 | 0.00026939 |   0.0 |  0.00
Modify  | 1.2856     | 1.2856     | 1.2856     |   0.0 |  0.91
Other   |            | 0.1598     |            |       |  0.11

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   -36320.484   -36320.484   -36679.808   -36679.808    347.52554    347.52554    160698.15    160698.15   -464.17231   -464.17231 
    2000   -36357.451   -36357.451   -36689.332   -36689.332     320.9827     320.9827    160588.78    160588.78    32.770503    32.770503 
Loop time of 155.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.557 ns/day, 43.058 hours/ns, 6.451 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    | 153.14     | 153.14     | 153.14     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21914    | 0.21914    | 0.21914    |   0.0 |  0.14
Output  | 0.00042644 | 0.00042644 | 0.00042644 |   0.0 |  0.00
Modify  | 1.4739     | 1.4739     | 1.4739     |   0.0 |  0.95
Other   |            | 0.1731     |            |       |  0.11

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:      374604.0 ave      374604 max      374604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374604
Ave neighs/atom = 46.825500
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   -36357.451   -36357.451   -36689.332   -36689.332     320.9827     320.9827    160588.78    160588.78    32.770503    32.770503 
    3000   -36338.686   -36338.686   -36693.582   -36693.582    343.24217    343.24217    160507.43    160507.43     613.7719     613.7719 
Loop time of 156.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.577 hours/ns, 6.374 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    | 155        | 155        | 155        |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22191    | 0.22191    | 0.22191    |   0.0 |  0.14
Output  | 0.0003127  | 0.0003127  | 0.0003127  |   0.0 |  0.00
Modify  | 1.4864     | 1.4864     | 1.4864     |   0.0 |  0.95
Other   |            | 0.1746     |            |       |  0.11

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:      374412.0 ave      374412 max      374412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374412
Ave neighs/atom = 46.801500
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   -36338.686   -36338.686   -36693.582   -36693.582    343.24217    343.24217    160507.43    160507.43     613.7719     613.7719 
    4000   -36348.139   -36348.139   -36692.422   -36692.422    332.97784    332.97784    160716.19    160716.19   -659.89916   -659.89916 
Loop time of 142.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.503 hours/ns, 7.032 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    | 140.55     | 140.55     | 140.55     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20281    | 0.20281    | 0.20281    |   0.0 |  0.14
Output  | 0.0003127  | 0.0003127  | 0.0003127  |   0.0 |  0.00
Modify  | 1.2963     | 1.2963     | 1.2963     |   0.0 |  0.91
Other   |            | 0.1594     |            |       |  0.11

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:      374454.0 ave      374454 max      374454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374454
Ave neighs/atom = 46.806750
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   -36348.139   -36348.139   -36692.422   -36692.422    332.97784    332.97784    160716.19    160716.19   -659.89916   -659.89916 
    5000   -36346.762   -36346.762   -36688.511   -36688.511    330.52686    330.52686     160511.4     160511.4    500.16595    500.16595 
Loop time of 154.624 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.559 ns/day, 42.951 hours/ns, 6.467 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    | 152.77     | 152.77     | 152.77     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2223     | 0.2223     | 0.2223     |   0.0 |  0.14
Output  | 0.0002647  | 0.0002647  | 0.0002647  |   0.0 |  0.00
Modify  | 1.4598     | 1.4598     | 1.4598     |   0.0 |  0.94
Other   |            | 0.1711     |            |       |  0.11

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:      373984.0 ave      373984 max      373984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373984
Ave neighs/atom = 46.748000
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 = 334.376445765292, Press = 726.672778164755
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   -36346.762   -36346.762   -36688.511   -36688.511    330.52686    330.52686     160511.4     160511.4    500.16595    500.16595 
    6000   -36341.974   -36341.974   -36680.962   -36680.962    327.85665    327.85665    160532.42    160532.42    261.66267    261.66267 
Loop time of 144.328 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.091 hours/ns, 6.929 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    | 142.61     | 142.61     | 142.61     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21101    | 0.21101    | 0.21101    |   0.0 |  0.15
Output  | 0.00023483 | 0.00023483 | 0.00023483 |   0.0 |  0.00
Modify  | 1.3423     | 1.3423     | 1.3423     |   0.0 |  0.93
Other   |            | 0.1603     |            |       |  0.11

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:      374868.0 ave      374868 max      374868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374868
Ave neighs/atom = 46.858500
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 = 332.703332034573, Press = 14.050622396265
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   -36341.974   -36341.974   -36680.962   -36680.962    327.85665    327.85665    160532.42    160532.42    261.66267    261.66267 
    7000    -36349.93    -36349.93   -36686.622   -36686.622    325.63522    325.63522    160648.69    160648.69   -423.29161   -423.29161 
Loop time of 156.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.554 ns/day, 43.353 hours/ns, 6.407 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    | 154.17     | 154.17     | 154.17     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22315    | 0.22315    | 0.22315    |   0.0 |  0.14
Output  | 0.00028255 | 0.00028255 | 0.00028255 |   0.0 |  0.00
Modify  | 1.5002     | 1.5002     | 1.5002     |   0.0 |  0.96
Other   |            | 0.1737     |            |       |  0.11

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:      375292.0 ave      375292 max      375292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375292
Ave neighs/atom = 46.911500
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 = 333.117155238959, Press = 18.3341539947994
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    -36349.93    -36349.93   -36686.622   -36686.622    325.63522    325.63522    160648.69    160648.69   -423.29161   -423.29161 
    8000   -36338.914   -36338.914   -36686.872   -36686.872    336.53183    336.53183    160533.97    160533.97    394.17437    394.17437 
Loop time of 150.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.701 hours/ns, 6.661 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    | 148.31     | 148.31     | 148.31     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21624    | 0.21624    | 0.21624    |   0.0 |  0.14
Output  | 0.00029463 | 0.00029463 | 0.00029463 |   0.0 |  0.00
Modify  | 1.4267     | 1.4267     | 1.4267     |   0.0 |  0.95
Other   |            | 0.1678     |            |       |  0.11

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:      374778.0 ave      374778 max      374778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374778
Ave neighs/atom = 46.847250
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 = 333.070943870207, Press = 11.8233670324268
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   -36338.914   -36338.914   -36686.872   -36686.872    336.53183    336.53183    160533.97    160533.97    394.17437    394.17437 
    9000   -36350.058   -36350.058   -36689.209   -36689.209    328.01429    328.01429    160633.55    160633.55   -237.10442   -237.10442 
Loop time of 161.667 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.534 ns/day, 44.907 hours/ns, 6.186 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    | 159.67     | 159.67     | 159.67     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23044    | 0.23044    | 0.23044    |   0.0 |  0.14
Output  | 0.00029878 | 0.00029878 | 0.00029878 |   0.0 |  0.00
Modify  | 1.5886     | 1.5886     | 1.5886     |   0.0 |  0.98
Other   |            | 0.18       |            |       |  0.11

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:      374778.0 ave      374778 max      374778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374778
Ave neighs/atom = 46.847250
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 = 333.035697821178, Press = 3.35263885436439
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   -36350.058   -36350.058   -36689.209   -36689.209    328.01429    328.01429    160633.55    160633.55   -237.10442   -237.10442 
   10000   -36341.698   -36341.698    -36690.28    -36690.28    337.13589    337.13589    160656.71    160656.71   -238.76279   -238.76279 
Loop time of 167.084 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.412 hours/ns, 5.985 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    | 164.97     | 164.97     | 164.97     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24193    | 0.24193    | 0.24193    |   0.0 |  0.14
Output  | 0.00023678 | 0.00023678 | 0.00023678 |   0.0 |  0.00
Modify  | 1.6848     | 1.6848     | 1.6848     |   0.0 |  1.01
Other   |            | 0.1872     |            |       |  0.11

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:      374690.0 ave      374690 max      374690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374690
Ave neighs/atom = 46.836250
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 = 333.156312469057, Press = 12.701340465916
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   -36341.698   -36341.698    -36690.28    -36690.28    337.13589    337.13589    160656.71    160656.71   -238.76279   -238.76279 
   11000   -36344.822   -36344.822   -36688.341   -36688.341    332.23867    332.23867    160428.52    160428.52    1005.3895    1005.3895 
Loop time of 166.477 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.244 hours/ns, 6.007 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    | 164.38     | 164.38     | 164.38     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23905    | 0.23905    | 0.23905    |   0.0 |  0.14
Output  | 0.00024282 | 0.00024282 | 0.00024282 |   0.0 |  0.00
Modify  | 1.6673     | 1.6673     | 1.6673     |   0.0 |  1.00
Other   |            | 0.1867     |            |       |  0.11

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:      374304.0 ave      374304 max      374304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374304
Ave neighs/atom = 46.788000
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 = 333.205027782076, Press = 3.35279882312471
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   -36344.822   -36344.822   -36688.341   -36688.341    332.23867    332.23867    160428.52    160428.52    1005.3895    1005.3895 
   12000   -36339.417   -36339.417   -36697.465   -36697.465    346.29057    346.29057    160707.32    160707.32   -525.02128   -525.02128 
Loop time of 166.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.268 hours/ns, 6.004 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    | 164.47     | 164.47     | 164.47     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23829    | 0.23829    | 0.23829    |   0.0 |  0.14
Output  | 0.00029777 | 0.00029777 | 0.00029777 |   0.0 |  0.00
Modify  | 1.6698     | 1.6698     | 1.6698     |   0.0 |  1.00
Other   |            | 0.1868     |            |       |  0.11

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:      374840.0 ave      374840 max      374840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374840
Ave neighs/atom = 46.855000
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 = 333.469395069492, Press = 3.26611338429492
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   -36339.417   -36339.417   -36697.465   -36697.465    346.29057    346.29057    160707.32    160707.32   -525.02128   -525.02128 
   13000   -36344.812   -36344.812   -36694.283   -36694.283    337.99519    337.99519    160555.47    160555.47    308.24359    308.24359 
Loop time of 166.416 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.227 hours/ns, 6.009 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    | 164.32     | 164.32     | 164.32     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24088    | 0.24088    | 0.24088    |   0.0 |  0.14
Output  | 0.00035756 | 0.00035756 | 0.00035756 |   0.0 |  0.00
Modify  | 1.6672     | 1.6672     | 1.6672     |   0.0 |  1.00
Other   |            | 0.1845     |            |       |  0.11

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:      373632.0 ave      373632 max      373632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373632
Ave neighs/atom = 46.704000
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 = 333.446847514614, Press = 6.45369563319612
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   -36344.812   -36344.812   -36694.283   -36694.283    337.99519    337.99519    160555.47    160555.47    308.24359    308.24359 
   14000   -36351.599   -36351.599   -36694.278   -36694.278    331.42669    331.42669    160540.47    160540.47    369.09742    369.09742 
Loop time of 150.007 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.669 hours/ns, 6.666 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    | 148.18     | 148.18     | 148.18     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22344    | 0.22344    | 0.22344    |   0.0 |  0.15
Output  | 0.00027664 | 0.00027664 | 0.00027664 |   0.0 |  0.00
Modify  | 1.4384     | 1.4384     | 1.4384     |   0.0 |  0.96
Other   |            | 0.1672     |            |       |  0.11

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:      374328.0 ave      374328 max      374328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374328
Ave neighs/atom = 46.791000
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 = 333.474736885899, Press = 2.27617445849372
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   -36351.599   -36351.599   -36694.278   -36694.278    331.42669    331.42669    160540.47    160540.47    369.09742    369.09742 
   15000   -36340.695   -36340.695   -36690.865   -36690.865    338.67162    338.67162    160635.92    160635.92   -184.33104   -184.33104 
Loop time of 143.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.602 ns/day, 39.894 hours/ns, 6.963 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    | 141.9      | 141.9      | 141.9      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21371    | 0.21371    | 0.21371    |   0.0 |  0.15
Output  | 0.00053647 | 0.00053647 | 0.00053647 |   0.0 |  0.00
Modify  | 1.3429     | 1.3429     | 1.3429     |   0.0 |  0.94
Other   |            | 0.1608     |            |       |  0.11

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:      374402.0 ave      374402 max      374402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374402
Ave neighs/atom = 46.800250
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 = 333.45822252832, Press = 3.24684393081814
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   -36340.695   -36340.695   -36690.865   -36690.865    338.67162    338.67162    160635.92    160635.92   -184.33104   -184.33104 
   16000   -36348.814   -36348.814   -36688.475   -36688.475    328.50776    328.50776    160589.67    160589.67    8.2732282    8.2732282 
Loop time of 159.705 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.541 ns/day, 44.362 hours/ns, 6.262 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    | 157.73     | 157.73     | 157.73     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23138    | 0.23138    | 0.23138    |   0.0 |  0.14
Output  | 0.00024115 | 0.00024115 | 0.00024115 |   0.0 |  0.00
Modify  | 1.5654     | 1.5654     | 1.5654     |   0.0 |  0.98
Other   |            | 0.1774     |            |       |  0.11

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:      374374.0 ave      374374 max      374374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374374
Ave neighs/atom = 46.796750
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 = 333.529211728958, Press = 3.07595500701362
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   -36348.814   -36348.814   -36688.475   -36688.475    328.50776    328.50776    160589.67    160589.67    8.2732282    8.2732282 
   17000   -36343.928   -36343.928   -36689.291   -36689.291    334.02284    334.02284    160613.94    160613.94   -94.279177   -94.279177 
Loop time of 167.336 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.482 hours/ns, 5.976 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    | 165.25     | 165.25     | 165.25     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23845    | 0.23845    | 0.23845    |   0.0 |  0.14
Output  | 0.00023622 | 0.00023622 | 0.00023622 |   0.0 |  0.00
Modify  | 1.6589     | 1.6589     | 1.6589     |   0.0 |  0.99
Other   |            | 0.185      |            |       |  0.11

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:      374894.0 ave      374894 max      374894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374894
Ave neighs/atom = 46.861750
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 = 333.533533486967, Press = 2.20704289998064
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   -36343.928   -36343.928   -36689.291   -36689.291    334.02284    334.02284    160613.94    160613.94   -94.279177   -94.279177 
   18000   -36343.998   -36343.998   -36690.304   -36690.304    334.93439    334.93439    160657.26    160657.26   -398.00461   -398.00461 
Loop time of 146.889 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.588 ns/day, 40.803 hours/ns, 6.808 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    | 145.13     | 145.13     | 145.13     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20927    | 0.20927    | 0.20927    |   0.0 |  0.14
Output  | 0.00022885 | 0.00022885 | 0.00022885 |   0.0 |  0.00
Modify  | 1.3824     | 1.3824     | 1.3824     |   0.0 |  0.94
Other   |            | 0.1655     |            |       |  0.11

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:      374410.0 ave      374410 max      374410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374410
Ave neighs/atom = 46.801250
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 = 333.509683632507, Press = 2.78450501034814
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   -36343.998   -36343.998   -36690.304   -36690.304    334.93439    334.93439    160657.26    160657.26   -398.00461   -398.00461 
   19000   -36346.638   -36346.638   -36689.016   -36689.016     331.1355     331.1355    160416.55    160416.55    1090.3097    1090.3097 
Loop time of 164.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.607 hours/ns, 6.091 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    | 162.16     | 162.16     | 162.16     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22899    | 0.22899    | 0.22899    |   0.0 |  0.14
Output  | 0.000302   | 0.000302   | 0.000302   |   0.0 |  0.00
Modify  | 1.6169     | 1.6169     | 1.6169     |   0.0 |  0.98
Other   |            | 0.1804     |            |       |  0.11

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:      374682.0 ave      374682 max      374682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374682
Ave neighs/atom = 46.835250
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 = 333.459068335096, Press = 2.80402214334941
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   -36346.638   -36346.638   -36689.016   -36689.016     331.1355     331.1355    160416.55    160416.55    1090.3097    1090.3097 
   20000   -36349.122   -36349.122   -36693.974   -36693.974    333.52829    333.52829    160653.79    160653.79   -327.45371   -327.45371 
Loop time of 166.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.337 hours/ns, 5.995 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    | 164.74     | 164.74     | 164.74     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23265    | 0.23265    | 0.23265    |   0.0 |  0.14
Output  | 0.00035328 | 0.00035328 | 0.00035328 |   0.0 |  0.00
Modify  | 1.6594     | 1.6594     | 1.6594     |   0.0 |  0.99
Other   |            | 0.1841     |            |       |  0.11

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:      374992.0 ave      374992 max      374992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374992
Ave neighs/atom = 46.874000
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 = 333.44111531189, Press = 0.849782192544608
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   -36349.122   -36349.122   -36693.974   -36693.974    333.52829    333.52829    160653.79    160653.79   -327.45371   -327.45371 
   21000   -36345.061   -36345.061   -36689.612   -36689.612    333.23666    333.23666    160602.68    160602.68   -54.801158   -54.801158 
Loop time of 152.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.568 ns/day, 42.275 hours/ns, 6.571 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    | 150.34     | 150.34     | 150.34     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21605    | 0.21605    | 0.21605    |   0.0 |  0.14
Output  | 0.00038078 | 0.00038078 | 0.00038078 |   0.0 |  0.00
Modify  | 1.4581     | 1.4581     | 1.4581     |   0.0 |  0.96
Other   |            | 0.1696     |            |       |  0.11

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:      374296.0 ave      374296 max      374296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374296
Ave neighs/atom = 46.787000
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 = 333.46156179183, Press = 2.87292742566685
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   -36345.061   -36345.061   -36689.612   -36689.612    333.23666    333.23666    160602.68    160602.68   -54.801158   -54.801158 
   22000   -36345.203   -36345.203   -36690.115   -36690.115    333.58661    333.58661    160508.26    160508.26    517.59211    517.59211 
Loop time of 166.925 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.368 hours/ns, 5.991 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    | 164.85     | 164.85     | 164.85     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23715    | 0.23715    | 0.23715    |   0.0 |  0.14
Output  | 0.00023684 | 0.00023684 | 0.00023684 |   0.0 |  0.00
Modify  | 1.6541     | 1.6541     | 1.6541     |   0.0 |  0.99
Other   |            | 0.1852     |            |       |  0.11

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:      374552.0 ave      374552 max      374552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374552
Ave neighs/atom = 46.819000
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 = 333.484470335778, Press = 1.06533925328868
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   -36345.203   -36345.203   -36690.115   -36690.115    333.58661    333.58661    160508.26    160508.26    517.59211    517.59211 
   23000   -36351.388   -36351.388   -36698.604   -36698.604    335.81409    335.81409    160731.65    160731.65   -828.52279   -828.52279 
Loop time of 166.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.365 hours/ns, 5.991 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    | 164.83     | 164.83     | 164.83     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23871    | 0.23871    | 0.23871    |   0.0 |  0.14
Output  | 0.00031095 | 0.00031095 | 0.00031095 |   0.0 |  0.00
Modify  | 1.6636     | 1.6636     | 1.6636     |   0.0 |  1.00
Other   |            | 0.1855     |            |       |  0.11

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:      374624.0 ave      374624 max      374624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374624
Ave neighs/atom = 46.828000
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 = 333.507613842524, Press = 1.26096890955861
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   -36351.388   -36351.388   -36698.604   -36698.604    335.81409    335.81409    160731.65    160731.65   -828.52279   -828.52279 
   24000   -36343.359   -36343.359   -36685.843   -36685.843    331.23777    331.23777     160531.6     160531.6    393.94247    393.94247 
Loop time of 164.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.606 hours/ns, 6.091 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    | 162.14     | 162.14     | 162.14     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23777    | 0.23777    | 0.23777    |   0.0 |  0.14
Output  | 0.00023827 | 0.00023827 | 0.00023827 |   0.0 |  0.00
Modify  | 1.6236     | 1.6236     | 1.6236     |   0.0 |  0.99
Other   |            | 0.1822     |            |       |  0.11

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:      373976.0 ave      373976 max      373976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373976
Ave neighs/atom = 46.747000
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 = 333.446220959374, Press = 2.87701426979906
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   -36343.359   -36343.359   -36685.843   -36685.843    331.23777    331.23777     160531.6     160531.6    393.94247    393.94247 
   25000    -36348.18    -36348.18   -36691.808   -36691.808     332.3437     332.3437    160532.68    160532.68     321.6358     321.6358 
Loop time of 143.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.805 hours/ns, 6.978 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    | 141.59     | 141.59     | 141.59     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20869    | 0.20869    | 0.20869    |   0.0 |  0.15
Output  | 0.00023195 | 0.00023195 | 0.00023195 |   0.0 |  0.00
Modify  | 1.3411     | 1.3411     | 1.3411     |   0.0 |  0.94
Other   |            | 0.1606     |            |       |  0.11

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:      374946.0 ave      374946 max      374946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374946
Ave neighs/atom = 46.868250
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 = 333.386996885572, Press = 0.164335676334474
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    -36348.18    -36348.18   -36691.808   -36691.808     332.3437     332.3437    160532.68    160532.68     321.6358     321.6358 
   26000   -36341.193   -36341.193   -36689.966   -36689.966    337.32098    337.32098    160698.83    160698.83   -529.14375   -529.14375 
Loop time of 158.874 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.544 ns/day, 44.132 hours/ns, 6.294 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    | 156.91     | 156.91     | 156.91     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22829    | 0.22829    | 0.22829    |   0.0 |  0.14
Output  | 0.00023966 | 0.00023966 | 0.00023966 |   0.0 |  0.00
Modify  | 1.5597     | 1.5597     | 1.5597     |   0.0 |  0.98
Other   |            | 0.1796     |            |       |  0.11

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:      374468.0 ave      374468 max      374468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374468
Ave neighs/atom = 46.808500
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 = 333.324543496707, Press = 1.99829088483614
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   -36341.193   -36341.193   -36689.966   -36689.966    337.32098    337.32098    160698.83    160698.83   -529.14375   -529.14375 
   27000   -36346.657   -36346.657   -36691.616   -36691.616    333.63225    333.63225    160522.58    160522.58    432.21354    432.21354 
Loop time of 142.628 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.619 hours/ns, 7.011 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    | 140.92     | 140.92     | 140.92     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20724    | 0.20724    | 0.20724    |   0.0 |  0.15
Output  | 0.00028799 | 0.00028799 | 0.00028799 |   0.0 |  0.00
Modify  | 1.3405     | 1.3405     | 1.3405     |   0.0 |  0.94
Other   |            | 0.163      |            |       |  0.11

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:      374172.0 ave      374172 max      374172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374172
Ave neighs/atom = 46.771500
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 = 333.358872904733, Press = 1.72206034123673
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   -36346.657   -36346.657   -36691.616   -36691.616    333.63225    333.63225    160522.58    160522.58    432.21354    432.21354 
   28000   -36343.999   -36343.999   -36690.002   -36690.002    334.64138    334.64138    160615.56    160615.56   -83.018213   -83.018213 
Loop time of 142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.444 hours/ns, 7.042 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    | 140.32     | 140.32     | 140.32     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2        | 0.2        | 0.2        |   0.0 |  0.14
Output  | 0.00022928 | 0.00022928 | 0.00022928 |   0.0 |  0.00
Modify  | 1.3236     | 1.3236     | 1.3236     |   0.0 |  0.93
Other   |            | 0.1605     |            |       |  0.11

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:      374704.0 ave      374704 max      374704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374704
Ave neighs/atom = 46.838000
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 = 333.369814142337, Press = 0.868564533684798
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   -36343.999   -36343.999   -36690.002   -36690.002    334.64138    334.64138    160615.56    160615.56   -83.018213   -83.018213 
   29000   -36350.519   -36350.519   -36687.992   -36687.992    326.39176    326.39176    160673.34    160673.34   -437.06431   -437.06431 
Loop time of 142.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.446 hours/ns, 7.042 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    | 140.32     | 140.32     | 140.32     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2009     | 0.2009     | 0.2009     |   0.0 |  0.14
Output  | 0.00023163 | 0.00023163 | 0.00023163 |   0.0 |  0.00
Modify  | 1.3273     | 1.3273     | 1.3273     |   0.0 |  0.93
Other   |            | 0.1606     |            |       |  0.11

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:      374542.0 ave      374542 max      374542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374542
Ave neighs/atom = 46.817750
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 = 333.306426713987, Press = 1.89215436669355
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   -36350.519   -36350.519   -36687.992   -36687.992    326.39176    326.39176    160673.34    160673.34   -437.06431   -437.06431 
   30000   -36348.462   -36348.462   -36690.333   -36690.333    330.64528    330.64528    160327.14    160327.14    1617.8353    1617.8353 
Loop time of 141.831 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.397 hours/ns, 7.051 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    | 140.15     | 140.15     | 140.15     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19918    | 0.19918    | 0.19918    |   0.0 |  0.14
Output  | 0.00023363 | 0.00023363 | 0.00023363 |   0.0 |  0.00
Modify  | 1.3239     | 1.3239     | 1.3239     |   0.0 |  0.93
Other   |            | 0.1613     |            |       |  0.11

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:      374258.0 ave      374258 max      374258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374258
Ave neighs/atom = 46.782250
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 = 333.279012451571, Press = 1.85385122226787
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   -36348.462   -36348.462   -36690.333   -36690.333    330.64528    330.64528    160327.14    160327.14    1617.8353    1617.8353 
   31000   -36343.634   -36343.634    -36687.75    -36687.75    332.81628    332.81628    160684.97    160684.97   -518.42021   -518.42021 
Loop time of 141.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.444 hours/ns, 7.042 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    | 140.32     | 140.32     | 140.32     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19848    | 0.19848    | 0.19848    |   0.0 |  0.14
Output  | 0.00023091 | 0.00023091 | 0.00023091 |   0.0 |  0.00
Modify  | 1.3223     | 1.3223     | 1.3223     |   0.0 |  0.93
Other   |            | 0.1604     |            |       |  0.11

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:      375106.0 ave      375106 max      375106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375106
Ave neighs/atom = 46.888250
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 = 333.252773009071, Press = 0.308644092331543
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   -36343.634   -36343.634    -36687.75    -36687.75    332.81628    332.81628    160684.97    160684.97   -518.42021   -518.42021 
   32000   -36346.395   -36346.395   -36694.034   -36694.034    336.22371    336.22371    160622.36    160622.36   -87.196711   -87.196711 
Loop time of 141.803 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.390 hours/ns, 7.052 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    | 140.12     | 140.12     | 140.12     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19966    | 0.19966    | 0.19966    |   0.0 |  0.14
Output  | 0.00023375 | 0.00023375 | 0.00023375 |   0.0 |  0.00
Modify  | 1.325      | 1.325      | 1.325      |   0.0 |  0.93
Other   |            | 0.1608     |            |       |  0.11

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:      374250.0 ave      374250 max      374250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374250
Ave neighs/atom = 46.781250
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 = 333.256687459762, Press = 1.9592120109482
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   -36346.395   -36346.395   -36694.034   -36694.034    336.22371    336.22371    160622.36    160622.36   -87.196711   -87.196711 
   33000   -36339.075   -36339.075   -36686.959   -36686.959    336.46026    336.46026    160547.72    160547.72    429.69579    429.69579 
Loop time of 141.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.387 hours/ns, 7.053 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    | 140.11     | 140.11     | 140.11     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20154    | 0.20154    | 0.20154    |   0.0 |  0.14
Output  | 0.00022946 | 0.00022946 | 0.00022946 |   0.0 |  0.00
Modify  | 1.3214     | 1.3214     | 1.3214     |   0.0 |  0.93
Other   |            | 0.1596     |            |       |  0.11

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:      374318.0 ave      374318 max      374318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374318
Ave neighs/atom = 46.789750
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 = 333.280953469785, Press = 1.21679481710615
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   -36339.075   -36339.075   -36686.959   -36686.959    336.46026    336.46026    160547.72    160547.72    429.69579    429.69579 
   34000   -36350.019   -36350.019   -36692.769   -36692.769     331.4951     331.4951    160644.12    160644.12   -323.66866   -323.66866 
Loop time of 141.921 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.423 hours/ns, 7.046 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    | 140.24     | 140.24     | 140.24     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19967    | 0.19967    | 0.19967    |   0.0 |  0.14
Output  | 0.00028414 | 0.00028414 | 0.00028414 |   0.0 |  0.00
Modify  | 1.3226     | 1.3226     | 1.3226     |   0.0 |  0.93
Other   |            | 0.1598     |            |       |  0.11

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:      374630.0 ave      374630 max      374630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374630
Ave neighs/atom = 46.828750
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 = 333.307932785031, Press = 0.90075653702637
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   -36350.019   -36350.019   -36692.769   -36692.769     331.4951     331.4951    160644.12    160644.12   -323.66866   -323.66866 
   35000   -36346.175   -36346.175   -36688.429   -36688.429    331.01587    331.01587    160593.49    160593.49    49.250562    49.250562 
Loop time of 141.892 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.415 hours/ns, 7.048 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    | 140.21     | 140.21     | 140.21     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20169    | 0.20169    | 0.20169    |   0.0 |  0.14
Output  | 0.00027873 | 0.00027873 | 0.00027873 |   0.0 |  0.00
Modify  | 1.3204     | 1.3204     | 1.3204     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

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:      374414.0 ave      374414 max      374414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374414
Ave neighs/atom = 46.801750
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 = 333.313959283878, Press = 1.96730682829068
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   -36346.175   -36346.175   -36688.429   -36688.429    331.01587    331.01587    160593.49    160593.49    49.250562    49.250562 
   36000   -36345.004   -36345.004   -36686.716   -36686.716    330.49137    330.49137    160473.78    160473.78    702.11728    702.11728 
Loop time of 142.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.446 hours/ns, 7.042 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    | 140.32     | 140.32     | 140.32     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20083    | 0.20083    | 0.20083    |   0.0 |  0.14
Output  | 0.00023058 | 0.00023058 | 0.00023058 |   0.0 |  0.00
Modify  | 1.3211     | 1.3211     | 1.3211     |   0.0 |  0.93
Other   |            | 0.161      |            |       |  0.11

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:      374880.0 ave      374880 max      374880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374880
Ave neighs/atom = 46.860000
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 = 333.303058029599, Press = 0.31195478939917
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 
   36000   -36345.004   -36345.004   -36686.716   -36686.716    330.49137    330.49137    160473.78    160473.78    702.11728    702.11728 
   37000   -36349.074   -36349.074   -36689.861   -36689.861    329.59721    329.59721    160763.35    160763.35   -1088.2134   -1088.2134 
Loop time of 142.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.447 hours/ns, 7.042 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    | 140.33     | 140.33     | 140.33     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20059    | 0.20059    | 0.20059    |   0.0 |  0.14
Output  | 0.00023195 | 0.00023195 | 0.00023195 |   0.0 |  0.00
Modify  | 1.3221     | 1.3221     | 1.3221     |   0.0 |  0.93
Other   |            | 0.1596     |            |       |  0.11

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:      375086.0 ave      375086 max      375086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 375086
Ave neighs/atom = 46.885750
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 = 333.296875873469, Press = 1.03245267883968
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 
   37000   -36349.074   -36349.074   -36689.861   -36689.861    329.59721    329.59721    160763.35    160763.35   -1088.2134   -1088.2134 
   38000   -36344.634   -36344.634   -36689.412   -36689.412    333.45686    333.45686    160575.23    160575.23    180.06733    180.06733 
Loop time of 141.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.387 hours/ns, 7.053 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    | 140.11     | 140.11     | 140.11     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20093    | 0.20093    | 0.20093    |   0.0 |  0.14
Output  | 0.00027964 | 0.00027964 | 0.00027964 |   0.0 |  0.00
Modify  | 1.3219     | 1.3219     | 1.3219     |   0.0 |  0.93
Other   |            | 0.1601     |            |       |  0.11

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:      374328.0 ave      374328 max      374328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374328
Ave neighs/atom = 46.791000
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 = 333.291808347354, Press = 1.51672918863199
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 
   38000   -36344.634   -36344.634   -36689.412   -36689.412    333.45686    333.45686    160575.23    160575.23    180.06733    180.06733 
   39000   -36346.612   -36346.612   -36691.104   -36691.104     333.1803     333.1803    160596.93    160596.93    33.645144    33.645144 
Loop time of 141.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.404 hours/ns, 7.049 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    | 140.17     | 140.17     | 140.17     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20192    | 0.20192    | 0.20192    |   0.0 |  0.14
Output  | 0.0002835  | 0.0002835  | 0.0002835  |   0.0 |  0.00
Modify  | 1.3232     | 1.3232     | 1.3232     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

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:      374426.0 ave      374426 max      374426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374426
Ave neighs/atom = 46.803250
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 = 333.313750302087, Press = 0.784402699147358
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 
   39000   -36346.612   -36346.612   -36691.104   -36691.104     333.1803     333.1803    160596.93    160596.93    33.645144    33.645144 
   40000   -36343.615   -36343.615   -36690.888   -36690.888    335.86997    335.86997    160688.89    160688.89   -474.43001   -474.43001 
Loop time of 141.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.396 hours/ns, 7.051 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    | 140.14     | 140.14     | 140.14     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20111    | 0.20111    | 0.20111    |   0.0 |  0.14
Output  | 0.00022942 | 0.00022942 | 0.00022942 |   0.0 |  0.00
Modify  | 1.3227     | 1.3227     | 1.3227     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

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:      374482.0 ave      374482 max      374482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374482
Ave neighs/atom = 46.810250
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 = 333.3079313511, Press = 1.26259072690758
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 
   40000   -36343.615   -36343.615   -36690.888   -36690.888    335.86997    335.86997    160688.89    160688.89   -474.43001   -474.43001 
   41000   -36346.948   -36346.948   -36692.009   -36692.009    333.73038    333.73038    160439.21    160439.21    1017.2084    1017.2084 
Loop time of 141.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.392 hours/ns, 7.052 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    | 140.13     | 140.13     | 140.13     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20043    | 0.20043    | 0.20043    |   0.0 |  0.14
Output  | 0.00053963 | 0.00053963 | 0.00053963 |   0.0 |  0.00
Modify  | 1.3227     | 1.3227     | 1.3227     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

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:      373920.0 ave      373920 max      373920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373920
Ave neighs/atom = 46.740000
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 = 333.329560447921, Press = 1.04257474718482
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 
   41000   -36346.948   -36346.948   -36692.009   -36692.009    333.73038    333.73038    160439.21    160439.21    1017.2084    1017.2084 
   42000   -36346.877   -36346.877   -36694.672   -36694.672    336.37511    336.37511     160686.1     160686.1   -580.87272   -580.87272 
Loop time of 148.643 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.581 ns/day, 41.290 hours/ns, 6.728 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    | 146.85     | 146.85     | 146.85     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21147    | 0.21147    | 0.21147    |   0.0 |  0.14
Output  | 0.00023638 | 0.00023638 | 0.00023638 |   0.0 |  0.00
Modify  | 1.4174     | 1.4174     | 1.4174     |   0.0 |  0.95
Other   |            | 0.1658     |            |       |  0.11

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:      374442.0 ave      374442 max      374442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374442
Ave neighs/atom = 46.805250
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 = 333.363390359778, Press = 0.499788794189553
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 
   42000   -36346.877   -36346.877   -36694.672   -36694.672    336.37511    336.37511     160686.1     160686.1   -580.87272   -580.87272 
   43000   -36342.708   -36342.708   -36689.308   -36689.308    335.21895    335.21895     160610.1     160610.1   -84.657168   -84.657168 
Loop time of 167.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.651 hours/ns, 5.954 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    | 165.84     | 165.84     | 165.84     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24035    | 0.24035    | 0.24035    |   0.0 |  0.14
Output  | 0.00024727 | 0.00024727 | 0.00024727 |   0.0 |  0.00
Modify  | 1.6789     | 1.6789     | 1.6789     |   0.0 |  1.00
Other   |            | 0.1872     |            |       |  0.11

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:      374198.0 ave      374198 max      374198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374198
Ave neighs/atom = 46.774750
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 = 333.353757683891, Press = 1.23930713682967
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 
   43000   -36342.708   -36342.708   -36689.308   -36689.308    335.21895    335.21895     160610.1     160610.1   -84.657168   -84.657168 
   44000     -36343.5     -36343.5   -36688.509   -36688.509    333.67948    333.67948    160580.82    160580.82    119.46449    119.46449 
Loop time of 167.863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.629 hours/ns, 5.957 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    | 165.75     | 165.75     | 165.75     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23674    | 0.23674    | 0.23674    |   0.0 |  0.14
Output  | 0.00023534 | 0.00023534 | 0.00023534 |   0.0 |  0.00
Modify  | 1.6836     | 1.6836     | 1.6836     |   0.0 |  1.00
Other   |            | 0.1877     |            |       |  0.11

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:      374600.0 ave      374600 max      374600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374600
Ave neighs/atom = 46.825000
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 = 333.308788363002, Press = 0.817445769574724
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 
   44000     -36343.5     -36343.5   -36688.509   -36688.509    333.67948    333.67948    160580.82    160580.82    119.46449    119.46449 
   45000    -36350.19    -36350.19   -36691.657   -36691.657     330.2546     330.2546    160654.38    160654.38   -438.26066   -438.26066 
Loop time of 151.306 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.571 ns/day, 42.029 hours/ns, 6.609 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    | 149.47     | 149.47     | 149.47     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21774    | 0.21774    | 0.21774    |   0.0 |  0.14
Output  | 0.0002372  | 0.0002372  | 0.0002372  |   0.0 |  0.00
Modify  | 1.4522     | 1.4522     | 1.4522     |   0.0 |  0.96
Other   |            | 0.1698     |            |       |  0.11

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:      374658.0 ave      374658 max      374658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374658
Ave neighs/atom = 46.832250
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 = 333.28753324603, Press = 0.914003116742882
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 
   45000    -36350.19    -36350.19   -36691.657   -36691.657     330.2546     330.2546    160654.38    160654.38   -438.26066   -438.26066 
   46000   -36342.793   -36342.793   -36689.089   -36689.089    334.92529    334.92529    160527.63    160527.63    442.36564    442.36564 
Loop time of 143.064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.604 ns/day, 39.740 hours/ns, 6.990 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    | 141.35     | 141.35     | 141.35     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21104    | 0.21104    | 0.21104    |   0.0 |  0.15
Output  | 0.00027579 | 0.00027579 | 0.00027579 |   0.0 |  0.00
Modify  | 1.3442     | 1.3442     | 1.3442     |   0.0 |  0.94
Other   |            | 0.1614     |            |       |  0.11

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:      374426.0 ave      374426 max      374426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374426
Ave neighs/atom = 46.803250
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 = 333.312924314444, Press = 1.07364038614473
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 
   46000   -36342.793   -36342.793   -36689.089   -36689.089    334.92529    334.92529    160527.63    160527.63    442.36564    442.36564 
   47000   -36349.232   -36349.232    -36693.08    -36693.08     332.5576     332.5576    160574.36    160574.36    84.532075    84.532075 
Loop time of 143.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.798 hours/ns, 6.980 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    | 141.56     | 141.56     | 141.56     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20984    | 0.20984    | 0.20984    |   0.0 |  0.15
Output  | 0.00027031 | 0.00027031 | 0.00027031 |   0.0 |  0.00
Modify  | 1.3443     | 1.3443     | 1.3443     |   0.0 |  0.94
Other   |            | 0.1603     |            |       |  0.11

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:      374744.0 ave      374744 max      374744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374744
Ave neighs/atom = 46.843000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
160598.005928382

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0