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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5192944586277033*${_u_distance}
variable latticeconst_converted equal 3.5192944586277033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5192944586277
Lattice spacing in x,y,z = 3.5192945 3.5192945 3.5192945
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.192945 35.192945 35.192945)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.192945 35.192945 35.192945)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43587.9874368387    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*1*${_u_distance})
variable      V0_metal equal 43587.9874368387/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9874368387*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9874368387 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_677715648236_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17637.098   -17637.098   -17798.969   -17798.969       313.15       313.15    43587.987    43587.987    3966.6436    3966.6436 
    1000   -17459.956   -17459.956   -17622.989   -17622.989    315.40001    315.40001    43553.965    43553.965    2327.4171    2327.4171 
Loop time of 64.6837 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.968 hours/ns, 15.460 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    | 63.684     | 63.684     | 63.684     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20013    | 0.20013    | 0.20013    |   0.0 |  0.31
Output  | 0.00022543 | 0.00022543 | 0.00022543 |   0.0 |  0.00
Modify  | 0.69506    | 0.69506    | 0.69506    |   0.0 |  1.07
Other   |            | 0.1042     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17459.956   -17459.956   -17622.989   -17622.989    315.40001    315.40001    43553.965    43553.965    2327.4171    2327.4171 
    2000   -17472.779   -17472.779   -17628.672   -17628.672      301.586      301.586     43616.02     43616.02   -379.25987   -379.25987 
Loop time of 63.6878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.691 hours/ns, 15.702 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    | 62.718     | 62.718     | 62.718     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19667    | 0.19667    | 0.19667    |   0.0 |  0.31
Output  | 0.00025774 | 0.00025774 | 0.00025774 |   0.0 |  0.00
Modify  | 0.67024    | 0.67024    | 0.67024    |   0.0 |  1.05
Other   |            | 0.1022     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695678.0 ave      695678 max      695678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695678
Ave neighs/atom = 173.91950
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17472.779   -17472.779   -17628.672   -17628.672      301.586      301.586     43616.02     43616.02   -379.25987   -379.25987 
    3000   -17470.028   -17470.028   -17633.251   -17633.251    315.76633    315.76633    43621.913    43621.913    -465.6575    -465.6575 
Loop time of 64.8833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.023 hours/ns, 15.412 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    | 63.9       | 63.9       | 63.9       |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19809    | 0.19809    | 0.19809    |   0.0 |  0.31
Output  | 0.00020385 | 0.00020385 | 0.00020385 |   0.0 |  0.00
Modify  | 0.68274    | 0.68274    | 0.68274    |   0.0 |  1.05
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694796.0 ave      694796 max      694796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694796
Ave neighs/atom = 173.69900
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17470.028   -17470.028   -17633.251   -17633.251    315.76633    315.76633    43621.913    43621.913    -465.6575    -465.6575 
    4000    -17468.96    -17468.96   -17634.703   -17634.703    320.64214    320.64214     43584.88     43584.88    831.28211    831.28211 
Loop time of 64.1129 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.809 hours/ns, 15.597 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    | 63.143     | 63.143     | 63.143     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19563    | 0.19563    | 0.19563    |   0.0 |  0.31
Output  | 0.00020462 | 0.00020462 | 0.00020462 |   0.0 |  0.00
Modify  | 0.67254    | 0.67254    | 0.67254    |   0.0 |  1.05
Other   |            | 0.1019     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695082.0 ave      695082 max      695082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695082
Ave neighs/atom = 173.77050
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17468.96    -17468.96   -17634.703   -17634.703    320.64214    320.64214     43584.88     43584.88    831.28211    831.28211 
    5000   -17471.626   -17471.626   -17629.162   -17629.162    304.76385    304.76385    43658.518    43658.518   -1931.9762   -1931.9762 
Loop time of 64.6283 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.952 hours/ns, 15.473 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    | 63.643     | 63.643     | 63.643     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19722    | 0.19722    | 0.19722    |   0.0 |  0.31
Output  | 0.00031674 | 0.00031674 | 0.00031674 |   0.0 |  0.00
Modify  | 0.68511    | 0.68511    | 0.68511    |   0.0 |  1.06
Other   |            | 0.1026     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694836.0 ave      694836 max      694836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694836
Ave neighs/atom = 173.70900
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 = 314.065145854549, Press = -25.4588324666171
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17471.626   -17471.626   -17629.162   -17629.162    304.76385    304.76385    43658.518    43658.518   -1931.9762   -1931.9762 
    6000   -17466.805   -17466.805    -17635.41    -17635.41    326.17758    326.17758    43570.443    43570.443    1599.8606    1599.8606 
Loop time of 64.8305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.008 hours/ns, 15.425 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    | 63.815     | 63.815     | 63.815     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19964    | 0.19964    | 0.19964    |   0.0 |  0.31
Output  | 0.00017464 | 0.00017464 | 0.00017464 |   0.0 |  0.00
Modify  | 0.71257    | 0.71257    | 0.71257    |   0.0 |  1.10
Other   |            | 0.1028     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694418.0 ave      694418 max      694418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694418
Ave neighs/atom = 173.60450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.803630426363, Press = 59.3469403208175
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17466.805   -17466.805    -17635.41    -17635.41    326.17758    326.17758    43570.443    43570.443    1599.8606    1599.8606 
    7000   -17471.823   -17471.823   -17640.735   -17640.735    326.77157    326.77157    43598.752    43598.752    689.03847    689.03847 
Loop time of 64.1539 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.821 hours/ns, 15.588 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    | 63.153     | 63.153     | 63.153     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19749    | 0.19749    | 0.19749    |   0.0 |  0.31
Output  | 0.00022086 | 0.00022086 | 0.00022086 |   0.0 |  0.00
Modify  | 0.70029    | 0.70029    | 0.70029    |   0.0 |  1.09
Other   |            | 0.1025     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695690.0 ave      695690 max      695690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695690
Ave neighs/atom = 173.92250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.932412883563, Press = -13.5616818879629
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17471.823   -17471.823   -17640.735   -17640.735    326.77157    326.77157    43598.752    43598.752    689.03847    689.03847 
    8000   -17469.842   -17469.842   -17632.571   -17632.571    314.80968    314.80968    43622.491    43622.491   -474.21147   -474.21147 
Loop time of 64.5581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.933 hours/ns, 15.490 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    | 63.552     | 63.552     | 63.552     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1979     | 0.1979     | 0.1979     |   0.0 |  0.31
Output  | 0.0002198  | 0.0002198  | 0.0002198  |   0.0 |  0.00
Modify  | 0.70497    | 0.70497    | 0.70497    |   0.0 |  1.09
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696738.0 ave      696738 max      696738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696738
Ave neighs/atom = 174.18450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.756121266474, Press = 3.32476808410666
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17469.842   -17469.842   -17632.571   -17632.571    314.80968    314.80968    43622.491    43622.491   -474.21147   -474.21147 
    9000   -17470.885   -17470.885   -17632.823   -17632.823      313.281      313.281    43592.581    43592.581    519.25878    519.25878 
Loop time of 65.2235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.118 hours/ns, 15.332 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    | 64.204     | 64.204     | 64.204     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20019    | 0.20019    | 0.20019    |   0.0 |  0.31
Output  | 0.0002129  | 0.0002129  | 0.0002129  |   0.0 |  0.00
Modify  | 0.71644    | 0.71644    | 0.71644    |   0.0 |  1.10
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695028.0 ave      695028 max      695028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695028
Ave neighs/atom = 173.75700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.737715141724, Press = 0.858857944819122
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17470.885   -17470.885   -17632.823   -17632.823      313.281      313.281    43592.581    43592.581    519.25878    519.25878 
   10000   -17470.135   -17470.135   -17633.248   -17633.248    315.55224    315.55224    43619.342    43619.342   -240.47876   -240.47876 
Loop time of 64.6878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.969 hours/ns, 15.459 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    | 63.686     | 63.686     | 63.686     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19632    | 0.19632    | 0.19632    |   0.0 |  0.30
Output  | 0.0001753  | 0.0001753  | 0.0001753  |   0.0 |  0.00
Modify  | 0.70265    | 0.70265    | 0.70265    |   0.0 |  1.09
Other   |            | 0.1025     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695860.0 ave      695860 max      695860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695860
Ave neighs/atom = 173.96500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.634851369294, Press = -1.43766318447078
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17470.135   -17470.135   -17633.248   -17633.248    315.55224    315.55224    43619.342    43619.342   -240.47876   -240.47876 
   11000   -17465.829   -17465.829   -17632.779   -17632.779    322.97524    322.97524    43595.189    43595.189    768.90984    768.90984 
Loop time of 64.6607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.336 ns/day, 17.961 hours/ns, 15.465 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    | 63.659     | 63.659     | 63.659     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19824    | 0.19824    | 0.19824    |   0.0 |  0.31
Output  | 0.00017613 | 0.00017613 | 0.00017613 |   0.0 |  0.00
Modify  | 0.70035    | 0.70035    | 0.70035    |   0.0 |  1.08
Other   |            | 0.1025     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695374.0 ave      695374 max      695374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695374
Ave neighs/atom = 173.84350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.570895984552, Press = 4.29746232611953
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17465.829   -17465.829   -17632.779   -17632.779    322.97524    322.97524    43595.189    43595.189    768.90984    768.90984 
   12000   -17472.444   -17472.444   -17633.086   -17633.086    310.77311    310.77311    43615.747    43615.747   -330.72459   -330.72459 
Loop time of 64.5446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.929 hours/ns, 15.493 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    | 63.545     | 63.545     | 63.545     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.197      | 0.197      | 0.197      |   0.0 |  0.31
Output  | 0.00017344 | 0.00017344 | 0.00017344 |   0.0 |  0.00
Modify  | 0.70023    | 0.70023    | 0.70023    |   0.0 |  1.08
Other   |            | 0.1024     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695430.0 ave      695430 max      695430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695430
Ave neighs/atom = 173.85750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.745784999035, Press = -7.53250493976149
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17472.444   -17472.444   -17633.086   -17633.086    310.77311    310.77311    43615.747    43615.747   -330.72459   -330.72459 
   13000   -17468.961   -17468.961   -17632.315   -17632.315    316.01932    316.01932    43652.857    43652.857   -1585.7082   -1585.7082 
Loop time of 65.3087 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 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    | 64.29      | 64.29      | 64.29      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20031    | 0.20031    | 0.20031    |   0.0 |  0.31
Output  | 0.00017877 | 0.00017877 | 0.00017877 |   0.0 |  0.00
Modify  | 0.71605    | 0.71605    | 0.71605    |   0.0 |  1.10
Other   |            | 0.1026     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695396.0 ave      695396 max      695396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695396
Ave neighs/atom = 173.84900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.837705632675, Press = 6.82059629551866
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17468.961   -17468.961   -17632.315   -17632.315    316.01932    316.01932    43652.857    43652.857   -1585.7082   -1585.7082 
   14000   -17470.713   -17470.713    -17635.72    -17635.72    319.21765    319.21765    43564.482    43564.482    1757.9759    1757.9759 
Loop time of 64.4717 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.909 hours/ns, 15.511 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    | 63.465     | 63.465     | 63.465     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19811    | 0.19811    | 0.19811    |   0.0 |  0.31
Output  | 0.00021736 | 0.00021736 | 0.00021736 |   0.0 |  0.00
Modify  | 0.70507    | 0.70507    | 0.70507    |   0.0 |  1.09
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694652.0 ave      694652 max      694652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694652
Ave neighs/atom = 173.66300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.918372998585, Press = 0.645309280307244
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17470.713   -17470.713    -17635.72    -17635.72    319.21765    319.21765    43564.482    43564.482    1757.9759    1757.9759 
   15000   -17469.428   -17469.428   -17631.475   -17631.475    313.48998    313.48998     43636.97     43636.97   -998.89975   -998.89975 
Loop time of 65.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 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    | 64.746     | 64.746     | 64.746     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19914    | 0.19914    | 0.19914    |   0.0 |  0.30
Output  | 0.0005124  | 0.0005124  | 0.0005124  |   0.0 |  0.00
Modify  | 0.71377    | 0.71377    | 0.71377    |   0.0 |  1.09
Other   |            | 0.1028     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696084.0 ave      696084 max      696084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696084
Ave neighs/atom = 174.02100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.91412358167, Press = -1.12160157038965
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17469.428   -17469.428   -17631.475   -17631.475    313.48998    313.48998     43636.97     43636.97   -998.89975   -998.89975 
   16000   -17474.138   -17474.138   -17635.773   -17635.773    312.69549    312.69549    43599.029    43599.029    415.51339    415.51339 
Loop time of 66.2269 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 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    | 65.178     | 65.178     | 65.178     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20422    | 0.20422    | 0.20422    |   0.0 |  0.31
Output  | 0.00017801 | 0.00017801 | 0.00017801 |   0.0 |  0.00
Modify  | 0.73981    | 0.73981    | 0.73981    |   0.0 |  1.12
Other   |            | 0.1044     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694768.0 ave      694768 max      694768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694768
Ave neighs/atom = 173.69200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.823817547197, Press = 2.21031418535722
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17474.138   -17474.138   -17635.773   -17635.773    312.69549    312.69549    43599.029    43599.029    415.51339    415.51339 
   17000   -17468.018   -17468.018   -17631.767   -17631.767    316.78426    316.78426    43610.057    43610.057   -45.438825   -45.438825 
Loop time of 65.8101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.281 hours/ns, 15.195 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    | 64.789     | 64.789     | 64.789     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20066    | 0.20066    | 0.20066    |   0.0 |  0.30
Output  | 0.00022311 | 0.00022311 | 0.00022311 |   0.0 |  0.00
Modify  | 0.71787    | 0.71787    | 0.71787    |   0.0 |  1.09
Other   |            | 0.1026     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696180.0 ave      696180 max      696180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696180
Ave neighs/atom = 174.04500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.835172179571, Press = -0.37273161520124
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17468.018   -17468.018   -17631.767   -17631.767    316.78426    316.78426    43610.057    43610.057   -45.438825   -45.438825 
   18000   -17468.955   -17468.955   -17626.795   -17626.795    305.35097    305.35097    43619.917    43619.917   -478.90245   -478.90245 
Loop time of 65.4344 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.176 hours/ns, 15.282 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    | 64.42      | 64.42      | 64.42      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20095    | 0.20095    | 0.20095    |   0.0 |  0.31
Output  | 0.00017632 | 0.00017632 | 0.00017632 |   0.0 |  0.00
Modify  | 0.71067    | 0.71067    | 0.71067    |   0.0 |  1.09
Other   |            | 0.1025     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695442.0 ave      695442 max      695442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695442
Ave neighs/atom = 173.86050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.910446922105, Press = 0.134064969439479
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17468.955   -17468.955   -17626.795   -17626.795    305.35097    305.35097    43619.917    43619.917   -478.90245   -478.90245 
   19000   -17474.417   -17474.417   -17635.045   -17635.045    310.74709    310.74709    43601.471    43601.471    201.60094    201.60094 
Loop time of 64.4242 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.896 hours/ns, 15.522 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    | 63.43      | 63.43      | 63.43      |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19653    | 0.19653    | 0.19653    |   0.0 |  0.31
Output  | 0.00017661 | 0.00017661 | 0.00017661 |   0.0 |  0.00
Modify  | 0.6958     | 0.6958     | 0.6958     |   0.0 |  1.08
Other   |            | 0.1016     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695182.0 ave      695182 max      695182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695182
Ave neighs/atom = 173.79550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.947510062203, Press = 0.427296347445255
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17474.417   -17474.417   -17635.045   -17635.045    310.74709    310.74709    43601.471    43601.471    201.60094    201.60094 
   20000   -17470.849   -17470.849   -17632.312   -17632.312    312.36135    312.36135    43623.444    43623.444   -476.45346   -476.45346 
Loop time of 65.4869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.191 hours/ns, 15.270 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    | 64.462     | 64.462     | 64.462     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20081    | 0.20081    | 0.20081    |   0.0 |  0.31
Output  | 0.00027299 | 0.00027299 | 0.00027299 |   0.0 |  0.00
Modify  | 0.72037    | 0.72037    | 0.72037    |   0.0 |  1.10
Other   |            | 0.1037     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695678.0 ave      695678 max      695678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695678
Ave neighs/atom = 173.91950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.925792684987, Press = -0.999738499965817
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17470.849   -17470.849   -17632.312   -17632.312    312.36135    312.36135    43623.444    43623.444   -476.45346   -476.45346 
   21000   -17472.288   -17472.288   -17632.571   -17632.571    310.07666    310.07666    43600.423    43600.423    264.03348    264.03348 
Loop time of 65.2357 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.121 hours/ns, 15.329 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    | 64.218     | 64.218     | 64.218     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20088    | 0.20088    | 0.20088    |   0.0 |  0.31
Output  | 0.00023414 | 0.00023414 | 0.00023414 |   0.0 |  0.00
Modify  | 0.71408    | 0.71408    | 0.71408    |   0.0 |  1.09
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695226.0 ave      695226 max      695226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695226
Ave neighs/atom = 173.80650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.814082582411, Press = 0.768323815647824
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17472.288   -17472.288   -17632.571   -17632.571    310.07666    310.07666    43600.423    43600.423    264.03348    264.03348 
   22000   -17472.343   -17472.343   -17630.568   -17630.568    306.09627    306.09627    43595.905    43595.905    378.49906    378.49906 
Loop time of 64.8243 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.007 hours/ns, 15.426 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    | 63.804     | 63.804     | 63.804     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20023    | 0.20023    | 0.20023    |   0.0 |  0.31
Output  | 0.00022589 | 0.00022589 | 0.00022589 |   0.0 |  0.00
Modify  | 0.71539    | 0.71539    | 0.71539    |   0.0 |  1.10
Other   |            | 0.1042     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695582.0 ave      695582 max      695582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695582
Ave neighs/atom = 173.89550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.822644977684, Press = -1.09336129002392
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17472.343   -17472.343   -17630.568   -17630.568    306.09627    306.09627    43595.905    43595.905    378.49906    378.49906 
   23000    -17469.89    -17469.89    -17631.31    -17631.31     312.2784     312.2784    43646.603    43646.603    -1554.245    -1554.245 
Loop time of 65.2008 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.325 ns/day, 18.111 hours/ns, 15.337 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    | 64.189     | 64.189     | 64.189     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19933    | 0.19933    | 0.19933    |   0.0 |  0.31
Output  | 0.00018438 | 0.00018438 | 0.00018438 |   0.0 |  0.00
Modify  | 0.70965    | 0.70965    | 0.70965    |   0.0 |  1.09
Other   |            | 0.1026     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695470.0 ave      695470 max      695470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695470
Ave neighs/atom = 173.86750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.794881708441, Press = -0.709546123795067
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17469.89    -17469.89    -17631.31    -17631.31     312.2784     312.2784    43646.603    43646.603    -1554.245    -1554.245 
   24000   -17466.268   -17466.268   -17629.909   -17629.909    316.57519    316.57519     43576.74     43576.74    1331.0144    1331.0144 
Loop time of 65.3056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.140 hours/ns, 15.313 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    | 64.288     | 64.288     | 64.288     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19997    | 0.19997    | 0.19997    |   0.0 |  0.31
Output  | 0.0001753  | 0.0001753  | 0.0001753  |   0.0 |  0.00
Modify  | 0.71413    | 0.71413    | 0.71413    |   0.0 |  1.09
Other   |            | 0.1031     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694276.0 ave      694276 max      694276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694276
Ave neighs/atom = 173.56900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.907524379242, Press = 3.015904555538
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17466.268   -17466.268   -17629.909   -17629.909    316.57519    316.57519     43576.74     43576.74    1331.0144    1331.0144 
   25000   -17473.186   -17473.186    -17634.45    -17634.45    311.97611    311.97611    43609.386    43609.386   -32.695337   -32.695337 
Loop time of 64.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.901 hours/ns, 15.518 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    | 63.44      | 63.44      | 63.44      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19786    | 0.19786    | 0.19786    |   0.0 |  0.31
Output  | 0.00017675 | 0.00017675 | 0.00017675 |   0.0 |  0.00
Modify  | 0.70166    | 0.70166    | 0.70166    |   0.0 |  1.09
Other   |            | 0.1023     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695404.0 ave      695404 max      695404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695404
Ave neighs/atom = 173.85100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.841488180993, Press = -2.70134639897723
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17473.186   -17473.186    -17634.45    -17634.45    311.97611    311.97611    43609.386    43609.386   -32.695337   -32.695337 
   26000    -17471.16    -17471.16   -17629.877   -17629.877    307.04739    307.04739    43635.529    43635.529   -1073.9102   -1073.9102 
Loop time of 64.7334 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.982 hours/ns, 15.448 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    | 63.723     | 63.723     | 63.723     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19999    | 0.19999    | 0.19999    |   0.0 |  0.31
Output  | 0.00017486 | 0.00017486 | 0.00017486 |   0.0 |  0.00
Modify  | 0.70726    | 0.70726    | 0.70726    |   0.0 |  1.09
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695662.0 ave      695662 max      695662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695662
Ave neighs/atom = 173.91550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.845194786038, Press = 0.983773371575173
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17471.16    -17471.16   -17629.877   -17629.877    307.04739    307.04739    43635.529    43635.529   -1073.9102   -1073.9102 
   27000     -17471.3     -17471.3   -17633.124   -17633.124    313.06035    313.06035    43594.901    43594.901    503.69564    503.69564 
Loop time of 65.1666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.102 hours/ns, 15.345 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    | 64.149     | 64.149     | 64.149     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2004     | 0.2004     | 0.2004     |   0.0 |  0.31
Output  | 0.00017799 | 0.00017799 | 0.00017799 |   0.0 |  0.00
Modify  | 0.71417    | 0.71417    | 0.71417    |   0.0 |  1.10
Other   |            | 0.1033     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694664.0 ave      694664 max      694664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694664
Ave neighs/atom = 173.66600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.753132967617, Press = 0.164950854973834
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000     -17471.3     -17471.3   -17633.124   -17633.124    313.06035    313.06035    43594.901    43594.901    503.69564    503.69564 
   28000   -17470.981   -17470.981   -17633.821   -17633.821     315.0243     315.0243    43618.483    43618.483   -338.62697   -338.62697 
Loop time of 65.3166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.143 hours/ns, 15.310 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    | 64.297     | 64.297     | 64.297     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20026    | 0.20026    | 0.20026    |   0.0 |  0.31
Output  | 0.00022745 | 0.00022745 | 0.00022745 |   0.0 |  0.00
Modify  | 0.71544    | 0.71544    | 0.71544    |   0.0 |  1.10
Other   |            | 0.1041     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695496.0 ave      695496 max      695496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695496
Ave neighs/atom = 173.87400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.741688138272, Press = -0.705621219277061
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17470.981   -17470.981   -17633.821   -17633.821     315.0243     315.0243    43618.483    43618.483   -338.62697   -338.62697 
   29000   -17474.707   -17474.707   -17632.672   -17632.672    305.59373    305.59373    43611.167    43611.167   -191.81625   -191.81625 
Loop time of 64.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.785 hours/ns, 15.619 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    | 63.033     | 63.033     | 63.033     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19612    | 0.19612    | 0.19612    |   0.0 |  0.31
Output  | 0.00017559 | 0.00017559 | 0.00017559 |   0.0 |  0.00
Modify  | 0.69438    | 0.69438    | 0.69438    |   0.0 |  1.08
Other   |            | 0.1023     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695238.0 ave      695238 max      695238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695238
Ave neighs/atom = 173.80950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.652724763299, Press = 0.467348625784269
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17474.707   -17474.707   -17632.672   -17632.672    305.59373    305.59373    43611.167    43611.167   -191.81625   -191.81625 
   30000   -17471.747   -17471.747   -17630.329   -17630.329    306.78822    306.78822    43598.553    43598.553    291.51292    291.51292 
Loop time of 65.4894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.191 hours/ns, 15.270 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    | 64.461     | 64.461     | 64.461     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20143    | 0.20143    | 0.20143    |   0.0 |  0.31
Output  | 0.00018109 | 0.00018109 | 0.00018109 |   0.0 |  0.00
Modify  | 0.72326    | 0.72326    | 0.72326    |   0.0 |  1.10
Other   |            | 0.1035     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695344.0 ave      695344 max      695344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695344
Ave neighs/atom = 173.83600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.636201382117, Press = -1.39765646151628
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17471.747   -17471.747   -17630.329   -17630.329    306.78822    306.78822    43598.553    43598.553    291.51292    291.51292 
   31000   -17467.992   -17467.992   -17630.038   -17630.038    313.48806    313.48806    43664.269    43664.269   -2002.7137   -2002.7137 
Loop time of 65.2398 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.122 hours/ns, 15.328 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    | 64.221     | 64.221     | 64.221     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19951    | 0.19951    | 0.19951    |   0.0 |  0.31
Output  | 0.00017645 | 0.00017645 | 0.00017645 |   0.0 |  0.00
Modify  | 0.71613    | 0.71613    | 0.71613    |   0.0 |  1.10
Other   |            | 0.1033     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695176.0 ave      695176 max      695176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695176
Ave neighs/atom = 173.79400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.657171566678, Press = 0.643679771276322
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17467.992   -17467.992   -17630.038   -17630.038    313.48806    313.48806    43664.269    43664.269   -2002.7137   -2002.7137 
   32000   -17469.511   -17469.511   -17630.468   -17630.468    311.38368    311.38368    43550.717    43550.717    2257.4724    2257.4724 
Loop time of 64.2746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.854 hours/ns, 15.558 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    | 63.274     | 63.274     | 63.274     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19781    | 0.19781    | 0.19781    |   0.0 |  0.31
Output  | 0.0002249  | 0.0002249  | 0.0002249  |   0.0 |  0.00
Modify  | 0.70057    | 0.70057    | 0.70057    |   0.0 |  1.09
Other   |            | 0.1021     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694292.0 ave      694292 max      694292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694292
Ave neighs/atom = 173.57300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.685946444919, Press = 0.746821276979252
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17469.511   -17469.511   -17630.468   -17630.468    311.38368    311.38368    43550.717    43550.717    2257.4724    2257.4724 
   33000   -17466.367   -17466.367   -17631.417   -17631.417    319.29998    319.29998    43627.381    43627.381   -656.69486   -656.69486 
Loop time of 64.0477 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 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    | 63.056     | 63.056     | 63.056     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19622    | 0.19622    | 0.19622    |   0.0 |  0.31
Output  | 0.00017425 | 0.00017425 | 0.00017425 |   0.0 |  0.00
Modify  | 0.69347    | 0.69347    | 0.69347    |   0.0 |  1.08
Other   |            | 0.102      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695858.0 ave      695858 max      695858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695858
Ave neighs/atom = 173.96450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.77342039719, Press = -1.99578567843705
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17466.367   -17466.367   -17631.417   -17631.417    319.29998    319.29998    43627.381    43627.381   -656.69486   -656.69486 
   34000   -17475.499   -17475.499   -17636.242   -17636.242    310.96928    310.96928    43615.469    43615.469   -264.89331   -264.89331 
Loop time of 63.9457 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.763 hours/ns, 15.638 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    | 62.951     | 62.951     | 62.951     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19666    | 0.19666    | 0.19666    |   0.0 |  0.31
Output  | 0.00017749 | 0.00017749 | 0.00017749 |   0.0 |  0.00
Modify  | 0.69593    | 0.69593    | 0.69593    |   0.0 |  1.09
Other   |            | 0.102      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694956.0 ave      694956 max      694956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694956
Ave neighs/atom = 173.73900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.753098016156, Press = 0.845663471477088
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17475.499   -17475.499   -17636.242   -17636.242    310.96928    310.96928    43615.469    43615.469   -264.89331   -264.89331 
   35000   -17469.184   -17469.184   -17630.865   -17630.865    312.78393    312.78393    43595.806    43595.806    489.84021    489.84021 
Loop time of 63.5682 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.658 hours/ns, 15.731 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    | 62.582     | 62.582     | 62.582     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19423    | 0.19423    | 0.19423    |   0.0 |  0.31
Output  | 0.00018059 | 0.00018059 | 0.00018059 |   0.0 |  0.00
Modify  | 0.68951    | 0.68951    | 0.68951    |   0.0 |  1.08
Other   |            | 0.1019     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695738.0 ave      695738 max      695738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695738
Ave neighs/atom = 173.93450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.738661207819, Press = -0.980242400332454
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17469.184   -17469.184   -17630.865   -17630.865    312.78393    312.78393    43595.806    43595.806    489.84021    489.84021 
   36000   -17471.709   -17471.709   -17630.383   -17630.383    306.96633    306.96633    43620.871    43620.871    -441.9622    -441.9622 
Loop time of 63.6088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.358 ns/day, 17.669 hours/ns, 15.721 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.62      | 62.62      | 62.62      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19612    | 0.19612    | 0.19612    |   0.0 |  0.31
Output  | 0.00021444 | 0.00021444 | 0.00021444 |   0.0 |  0.00
Modify  | 0.69129    | 0.69129    | 0.69129    |   0.0 |  1.09
Other   |            | 0.1017     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695112.0 ave      695112 max      695112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695112
Ave neighs/atom = 173.77800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.705682157245, Press = -0.0966809456453796
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17471.709   -17471.709   -17630.383   -17630.383    306.96633    306.96633    43620.871    43620.871    -441.9622    -441.9622 
   37000    -17469.02    -17469.02   -17632.575   -17632.575     316.4088     316.4088    43603.575    43603.575    278.19153    278.19153 
Loop time of 63.7361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.704 hours/ns, 15.690 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    | 62.746     | 62.746     | 62.746     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19541    | 0.19541    | 0.19541    |   0.0 |  0.31
Output  | 0.0001767  | 0.0001767  | 0.0001767  |   0.0 |  0.00
Modify  | 0.69256    | 0.69256    | 0.69256    |   0.0 |  1.09
Other   |            | 0.1023     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695072.0 ave      695072 max      695072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695072
Ave neighs/atom = 173.76800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.731978700276, Press = 0.0658314258043082
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -17469.02    -17469.02   -17632.575   -17632.575     316.4088     316.4088    43603.575    43603.575    278.19153    278.19153 
   38000   -17475.273   -17475.273   -17634.143   -17634.143    307.34362    307.34362    43584.344    43584.344    999.62915    999.62915 
Loop time of 63.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.629 hours/ns, 15.757 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    | 62.478     | 62.478     | 62.478     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19492    | 0.19492    | 0.19492    |   0.0 |  0.31
Output  | 0.00019581 | 0.00019581 | 0.00019581 |   0.0 |  0.00
Modify  | 0.68894    | 0.68894    | 0.68894    |   0.0 |  1.09
Other   |            | 0.1022     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695420.0 ave      695420 max      695420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695420
Ave neighs/atom = 173.85500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.691701297744, Press = -0.663033295545625
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17475.273   -17475.273   -17634.143   -17634.143    307.34362    307.34362    43584.344    43584.344    999.62915    999.62915 
   39000   -17473.219   -17473.219    -17633.17    -17633.17    309.43565    309.43565    43637.116    43637.116   -1106.5138   -1106.5138 
Loop time of 65.3916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.164 hours/ns, 15.292 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    | 64.367     | 64.367     | 64.367     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19952    | 0.19952    | 0.19952    |   0.0 |  0.31
Output  | 0.00017439 | 0.00017439 | 0.00017439 |   0.0 |  0.00
Modify  | 0.7208     | 0.7208     | 0.7208     |   0.0 |  1.10
Other   |            | 0.1043     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695812.0 ave      695812 max      695812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695812
Ave neighs/atom = 173.95300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.692753173382, Press = -1.04606943055532
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17473.219   -17473.219    -17633.17    -17633.17    309.43565    309.43565    43637.116    43637.116   -1106.5138   -1106.5138 
   40000   -17467.941   -17467.941   -17629.601   -17629.601    312.74247    312.74247    43611.272    43611.272    23.218438    23.218438 
Loop time of 63.7219 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 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    | 62.728     | 62.728     | 62.728     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19528    | 0.19528    | 0.19528    |   0.0 |  0.31
Output  | 0.00017808 | 0.00017808 | 0.00017808 |   0.0 |  0.00
Modify  | 0.69552    | 0.69552    | 0.69552    |   0.0 |  1.09
Other   |            | 0.1034     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695408.0 ave      695408 max      695408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695408
Ave neighs/atom = 173.85200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.765210398989, Press = 1.12991713405129
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17467.941   -17467.941   -17629.601   -17629.601    312.74247    312.74247    43611.272    43611.272    23.218438    23.218438 
   41000    -17469.44    -17469.44   -17631.526   -17631.526    313.56622    313.56622    43555.642    43555.642    2100.4943    2100.4943 
Loop time of 63.0494 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.514 hours/ns, 15.861 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    | 62.066     | 62.066     | 62.066     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19537    | 0.19537    | 0.19537    |   0.0 |  0.31
Output  | 0.00050436 | 0.00050436 | 0.00050436 |   0.0 |  0.00
Modify  | 0.68455    | 0.68455    | 0.68455    |   0.0 |  1.09
Other   |            | 0.1031     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695142.0 ave      695142 max      695142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695142
Ave neighs/atom = 173.78550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.775730493345, Press = -1.76577903051712
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000    -17469.44    -17469.44   -17631.526   -17631.526    313.56622    313.56622    43555.642    43555.642    2100.4943    2100.4943 
   42000   -17469.528   -17469.528    -17630.81    -17630.81    312.01042    312.01042    43665.625    43665.625   -2086.1171   -2086.1171 
Loop time of 63.6888 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.691 hours/ns, 15.701 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    | 62.694     | 62.694     | 62.694     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19654    | 0.19654    | 0.19654    |   0.0 |  0.31
Output  | 0.00017936 | 0.00017936 | 0.00017936 |   0.0 |  0.00
Modify  | 0.69523    | 0.69523    | 0.69523    |   0.0 |  1.09
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695868.0 ave      695868 max      695868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695868
Ave neighs/atom = 173.96700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.819742233953, Press = -0.219786844146301
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17469.528   -17469.528    -17630.81    -17630.81    312.01042    312.01042    43665.625    43665.625   -2086.1171   -2086.1171 
   43000   -17474.522   -17474.522     -17632.8     -17632.8     306.2005     306.2005    43589.718    43589.718    700.08434    700.08434 
Loop time of 63.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.641 hours/ns, 15.746 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    | 62.51      | 62.51      | 62.51      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1973     | 0.1973     | 0.1973     |   0.0 |  0.31
Output  | 0.00021677 | 0.00021677 | 0.00021677 |   0.0 |  0.00
Modify  | 0.69807    | 0.69807    | 0.69807    |   0.0 |  1.10
Other   |            | 0.1024     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694502.0 ave      694502 max      694502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694502
Ave neighs/atom = 173.62550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810629286982, Press = 0.416083474755325
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17474.522   -17474.522     -17632.8     -17632.8     306.2005     306.2005    43589.718    43589.718    700.08434    700.08434 
   44000   -17468.946   -17468.946   -17632.013   -17632.013    315.46378    315.46378    43613.189    43613.189   -92.197839   -92.197839 
Loop time of 63.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.656 hours/ns, 15.732 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    | 62.577     | 62.577     | 62.577     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1947     | 0.1947     | 0.1947     |   0.0 |  0.31
Output  | 0.00017914 | 0.00017914 | 0.00017914 |   0.0 |  0.00
Modify  | 0.68907    | 0.68907    | 0.68907    |   0.0 |  1.08
Other   |            | 0.1022     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695472.0 ave      695472 max      695472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695472
Ave neighs/atom = 173.86800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.86046277747, Press = -0.727932825784134
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17468.946   -17468.946   -17632.013   -17632.013    315.46378    315.46378    43613.189    43613.189   -92.197839   -92.197839 
   45000   -17475.504   -17475.504   -17634.062   -17634.062    306.74228    306.74228    43629.438    43629.438   -793.20297   -793.20297 
Loop time of 63.2397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.366 ns/day, 17.567 hours/ns, 15.813 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    | 62.256     | 62.256     | 62.256     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19421    | 0.19421    | 0.19421    |   0.0 |  0.31
Output  | 0.00017651 | 0.00017651 | 0.00017651 |   0.0 |  0.00
Modify  | 0.68674    | 0.68674    | 0.68674    |   0.0 |  1.09
Other   |            | 0.1022     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695174.0 ave      695174 max      695174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695174
Ave neighs/atom = 173.79350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.817849713963, Press = 0.492078530655204
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17475.504   -17475.504   -17634.062   -17634.062    306.74228    306.74228    43629.438    43629.438   -793.20297   -793.20297 
   46000   -17471.921   -17471.921   -17633.916   -17633.916    313.39058    313.39058    43529.952    43529.952    3044.2573    3044.2573 
Loop time of 63.1809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.550 hours/ns, 15.828 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    | 62.198     | 62.198     | 62.198     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19417    | 0.19417    | 0.19417    |   0.0 |  0.31
Output  | 0.00017983 | 0.00017983 | 0.00017983 |   0.0 |  0.00
Modify  | 0.68718    | 0.68718    | 0.68718    |   0.0 |  1.09
Other   |            | 0.1018     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695446.0 ave      695446 max      695446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695446
Ave neighs/atom = 173.86150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.828550156889, Press = -0.110900947882744
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17471.921   -17471.921   -17633.916   -17633.916    313.39058    313.39058    43529.952    43529.952    3044.2573    3044.2573 
   47000   -17472.519   -17472.519   -17632.274   -17632.274    309.05576    309.05576    43664.584    43664.584   -2182.0922   -2182.0922 
Loop time of 63.3776 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.605 hours/ns, 15.778 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    | 62.388     | 62.388     | 62.388     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19509    | 0.19509    | 0.19509    |   0.0 |  0.31
Output  | 0.00017515 | 0.00017515 | 0.00017515 |   0.0 |  0.00
Modify  | 0.69209    | 0.69209    | 0.69209    |   0.0 |  1.09
Other   |            | 0.1025     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      696204.0 ave      696204 max      696204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696204
Ave neighs/atom = 174.05100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.786604914507, Press = -1.5333195201676
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17472.519   -17472.519   -17632.274   -17632.274    309.05576    309.05576    43664.584    43664.584   -2182.0922   -2182.0922 
   48000   -17471.865   -17471.865   -17632.247   -17632.247    310.26896    310.26896    43599.624    43599.624    339.42341    339.42341 
Loop time of 64.1866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.830 hours/ns, 15.580 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    | 63.186     | 63.186     | 63.186     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19767    | 0.19767    | 0.19767    |   0.0 |  0.31
Output  | 0.00017635 | 0.00017635 | 0.00017635 |   0.0 |  0.00
Modify  | 0.69952    | 0.69952    | 0.69952    |   0.0 |  1.09
Other   |            | 0.1028     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694502.0 ave      694502 max      694502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694502
Ave neighs/atom = 173.62550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.782380454198, Press = 1.36144416535391
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17471.865   -17471.865   -17632.247   -17632.247    310.26896    310.26896    43599.624    43599.624    339.42341    339.42341 
   49000   -17466.008   -17466.008   -17629.541   -17629.541    316.36509    316.36509    43575.492    43575.492    1379.5542    1379.5542 
Loop time of 63.4473 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.624 hours/ns, 15.761 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    | 62.452     | 62.452     | 62.452     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19601    | 0.19601    | 0.19601    |   0.0 |  0.31
Output  | 0.0001737  | 0.0001737  | 0.0001737  |   0.0 |  0.00
Modify  | 0.69571    | 0.69571    | 0.69571    |   0.0 |  1.10
Other   |            | 0.1035     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695336.0 ave      695336 max      695336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695336
Ave neighs/atom = 173.83400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.792291253203, Press = -1.03579491593602
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17466.008   -17466.008   -17629.541   -17629.541    316.36509    316.36509    43575.492    43575.492    1379.5542    1379.5542 
   50000   -17468.003   -17468.003   -17628.821   -17628.821    311.11301    311.11301    43642.992    43642.992   -1286.9209   -1286.9209 
Loop time of 64.1281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 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    | 63.12      | 63.12      | 63.12      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19861    | 0.19861    | 0.19861    |   0.0 |  0.31
Output  | 0.00023226 | 0.00023226 | 0.00023226 |   0.0 |  0.00
Modify  | 0.70557    | 0.70557    | 0.70557    |   0.0 |  1.10
Other   |            | 0.104      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695592.0 ave      695592 max      695592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695592
Ave neighs/atom = 173.89800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810582097309, Press = -0.29396993414499
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -17468.003   -17468.003   -17628.821   -17628.821    311.11301    311.11301    43642.992    43642.992   -1286.9209   -1286.9209 
   51000   -17471.404   -17471.404   -17634.149   -17634.149    314.84183    314.84183    43584.342    43584.342    943.56887    943.56887 
Loop time of 64.2771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.855 hours/ns, 15.558 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    | 63.278     | 63.278     | 63.278     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19687    | 0.19687    | 0.19687    |   0.0 |  0.31
Output  | 0.00018207 | 0.00018207 | 0.00018207 |   0.0 |  0.00
Modify  | 0.69974    | 0.69974    | 0.69974    |   0.0 |  1.09
Other   |            | 0.1026     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694228.0 ave      694228 max      694228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694228
Ave neighs/atom = 173.55700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.868546563783, Press = 0.584260315844149
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -17471.404   -17471.404   -17634.149   -17634.149    314.84183    314.84183    43584.342    43584.342    943.56887    943.56887 
   52000   -17465.579   -17465.579   -17629.923   -17629.923    317.93427    317.93427    43601.579    43601.579    478.63124    478.63124 
Loop time of 64.5039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.918 hours/ns, 15.503 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    | 63.5       | 63.5       | 63.5       |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19793    | 0.19793    | 0.19793    |   0.0 |  0.31
Output  | 0.00017699 | 0.00017699 | 0.00017699 |   0.0 |  0.00
Modify  | 0.70276    | 0.70276    | 0.70276    |   0.0 |  1.09
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695598.0 ave      695598 max      695598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695598
Ave neighs/atom = 173.89950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.896635633596, Press = -1.46867536032054
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17465.579   -17465.579   -17629.923   -17629.923    317.93427    317.93427    43601.579    43601.579    478.63124    478.63124 
   53000   -17474.319   -17474.319    -17633.11    -17633.11    307.19102    307.19102    43685.159    43685.159   -2898.9351   -2898.9351 
Loop time of 64.1888 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.346 ns/day, 17.830 hours/ns, 15.579 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    | 63.193     | 63.193     | 63.193     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19549    | 0.19549    | 0.19549    |   0.0 |  0.30
Output  | 0.00017692 | 0.00017692 | 0.00017692 |   0.0 |  0.00
Modify  | 0.69728    | 0.69728    | 0.69728    |   0.0 |  1.09
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695268.0 ave      695268 max      695268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695268
Ave neighs/atom = 173.81700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.908302341634, Press = 0.555784452869287
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17474.319   -17474.319    -17633.11    -17633.11    307.19102    307.19102    43685.159    43685.159   -2898.9351   -2898.9351 
   54000   -17466.763   -17466.763   -17628.532   -17628.532    312.95225    312.95225    43565.785    43565.785    1690.9555    1690.9555 
Loop time of 64.7937 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 17.998 hours/ns, 15.434 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    | 63.795     | 63.795     | 63.795     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19724    | 0.19724    | 0.19724    |   0.0 |  0.30
Output  | 0.0002261  | 0.0002261  | 0.0002261  |   0.0 |  0.00
Modify  | 0.69853    | 0.69853    | 0.69853    |   0.0 |  1.08
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694316.0 ave      694316 max      694316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694316
Ave neighs/atom = 173.57900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.896428016202, Press = 0.525644222632511
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17466.763   -17466.763   -17628.532   -17628.532    312.95225    312.95225    43565.785    43565.785    1690.9555    1690.9555 
   55000   -17471.179   -17471.179    -17630.82    -17630.82     308.8361     308.8361    43616.261    43616.261   -211.35913   -211.35913 
Loop time of 63.8386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.733 hours/ns, 15.665 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    | 62.84      | 62.84      | 62.84      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19677    | 0.19677    | 0.19677    |   0.0 |  0.31
Output  | 0.00021541 | 0.00021541 | 0.00021541 |   0.0 |  0.00
Modify  | 0.69855    | 0.69855    | 0.69855    |   0.0 |  1.09
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695644.0 ave      695644 max      695644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695644
Ave neighs/atom = 173.91100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.88005673587, Press = -0.736060388362049
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17471.179   -17471.179    -17630.82    -17630.82     308.8361     308.8361    43616.261    43616.261   -211.35913   -211.35913 
   56000   -17468.063   -17468.063   -17629.727   -17629.727    312.74872    312.74872    43625.862    43625.862   -541.16686   -541.16686 
Loop time of 63.9465 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.763 hours/ns, 15.638 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    | 62.953     | 62.953     | 62.953     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19569    | 0.19569    | 0.19569    |   0.0 |  0.31
Output  | 0.00017836 | 0.00017836 | 0.00017836 |   0.0 |  0.00
Modify  | 0.69453    | 0.69453    | 0.69453    |   0.0 |  1.09
Other   |            | 0.1031     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695116.0 ave      695116 max      695116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695116
Ave neighs/atom = 173.77900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.876665355215, Press = 0.415726052876324
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -17468.063   -17468.063   -17629.727   -17629.727    312.74872    312.74872    43625.862    43625.862   -541.16686   -541.16686 
   57000   -17473.254   -17473.254   -17634.805   -17634.805    312.53025    312.53025    43574.677    43574.677    1240.8134    1240.8134 
Loop time of 64.0899 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.803 hours/ns, 15.603 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    | 63.086     | 63.086     | 63.086     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19791    | 0.19791    | 0.19791    |   0.0 |  0.31
Output  | 0.00017676 | 0.00017676 | 0.00017676 |   0.0 |  0.00
Modify  | 0.70252    | 0.70252    | 0.70252    |   0.0 |  1.10
Other   |            | 0.1029     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694768.0 ave      694768 max      694768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694768
Ave neighs/atom = 173.69200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.835093665561, Press = -0.419958751725191
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -17473.254   -17473.254   -17634.805   -17634.805    312.53025    312.53025    43574.677    43574.677    1240.8134    1240.8134 
   58000    -17469.02    -17469.02   -17628.359   -17628.359      308.251      308.251    43685.588    43685.588   -2955.7096   -2955.7096 
Loop time of 64.3586 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.877 hours/ns, 15.538 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    | 63.359     | 63.359     | 63.359     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19683    | 0.19683    | 0.19683    |   0.0 |  0.31
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.69957    | 0.69957    | 0.69957    |   0.0 |  1.09
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695458.0 ave      695458 max      695458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695458
Ave neighs/atom = 173.86450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.843555155193, Press = -0.709906630379505
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000    -17469.02    -17469.02   -17628.359   -17628.359      308.251      308.251    43685.588    43685.588   -2955.7096   -2955.7096 
   59000   -17472.512   -17472.512   -17633.167   -17633.167    310.79746    310.79746    43553.911    43553.911     2126.083     2126.083 
Loop time of 64.0957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.804 hours/ns, 15.602 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    | 63.091     | 63.091     | 63.091     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19814    | 0.19814    | 0.19814    |   0.0 |  0.31
Output  | 0.00027764 | 0.00027764 | 0.00027764 |   0.0 |  0.00
Modify  | 0.70292    | 0.70292    | 0.70292    |   0.0 |  1.10
Other   |            | 0.103      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      693342.0 ave      693342 max      693342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693342
Ave neighs/atom = 173.33550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.858720203975, Press = 1.74595729566346
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -17472.512   -17472.512   -17633.167   -17633.167    310.79746    310.79746    43553.911    43553.911     2126.083     2126.083 
   60000   -17464.764   -17464.764   -17631.692   -17631.692    322.93373    322.93373    43606.103    43606.103    221.79077    221.79077 
Loop time of 64.9418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.330 ns/day, 18.039 hours/ns, 15.398 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    | 63.926     | 63.926     | 63.926     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19902    | 0.19902    | 0.19902    |   0.0 |  0.31
Output  | 0.00017607 | 0.00017607 | 0.00017607 |   0.0 |  0.00
Modify  | 0.71231    | 0.71231    | 0.71231    |   0.0 |  1.10
Other   |            | 0.1043     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695956.0 ave      695956 max      695956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695956
Ave neighs/atom = 173.98900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.892170490392, Press = -1.07432787086212
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -17464.764   -17464.764   -17631.692   -17631.692    322.93373    322.93373    43606.103    43606.103    221.79077    221.79077 
   61000   -17471.448   -17471.448   -17629.449   -17629.449    305.66363    305.66363    43647.123    43647.123   -1426.0757   -1426.0757 
Loop time of 64.579 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.939 hours/ns, 15.485 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    | 63.566     | 63.566     | 63.566     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19796    | 0.19796    | 0.19796    |   0.0 |  0.31
Output  | 0.0002225  | 0.0002225  | 0.0002225  |   0.0 |  0.00
Modify  | 0.71142    | 0.71142    | 0.71142    |   0.0 |  1.10
Other   |            | 0.1034     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695074.0 ave      695074 max      695074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695074
Ave neighs/atom = 173.76850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.921806324094, Press = 0.467041806442012
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -17471.448   -17471.448   -17629.449   -17629.449    305.66363    305.66363    43647.123    43647.123   -1426.0757   -1426.0757 
   62000   -17464.426   -17464.426   -17629.279   -17629.279    318.92011    318.92011    43581.825    43581.825    1184.9194    1184.9194 
Loop time of 64.5333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.339 ns/day, 17.926 hours/ns, 15.496 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    | 63.526     | 63.526     | 63.526     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19849    | 0.19849    | 0.19849    |   0.0 |  0.31
Output  | 0.00017991 | 0.00017991 | 0.00017991 |   0.0 |  0.00
Modify  | 0.7056     | 0.7056     | 0.7056     |   0.0 |  1.09
Other   |            | 0.1032     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694504.0 ave      694504 max      694504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694504
Ave neighs/atom = 173.62600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.9572866248, Press = 0.202920502076519
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -17464.426   -17464.426   -17629.279   -17629.279    318.92011    318.92011    43581.825    43581.825    1184.9194    1184.9194 
   63000   -17467.991   -17467.991   -17630.472   -17630.472    314.33075    314.33075    43630.024    43630.024   -803.62048   -803.62048 
Loop time of 65.0505 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.070 hours/ns, 15.373 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    | 64.035     | 64.035     | 64.035     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19908    | 0.19908    | 0.19908    |   0.0 |  0.31
Output  | 0.00017784 | 0.00017784 | 0.00017784 |   0.0 |  0.00
Modify  | 0.71243    | 0.71243    | 0.71243    |   0.0 |  1.10
Other   |            | 0.1043     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695112.0 ave      695112 max      695112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695112
Ave neighs/atom = 173.77800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.954467668981, Press = -0.487436293313691
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -17467.991   -17467.991   -17630.472   -17630.472    314.33075    314.33075    43630.024    43630.024   -803.62048   -803.62048 
   64000   -17475.066   -17475.066   -17634.771   -17634.771    308.95857    308.95857    43611.053    43611.053   -167.85668   -167.85668 
Loop time of 63.5884 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.663 hours/ns, 15.726 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    | 62.6       | 62.6       | 62.6       |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19621    | 0.19621    | 0.19621    |   0.0 |  0.31
Output  | 0.00022144 | 0.00022144 | 0.00022144 |   0.0 |  0.00
Modify  | 0.68937    | 0.68937    | 0.68937    |   0.0 |  1.08
Other   |            | 0.1022     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      694826.0 ave      694826 max      694826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694826
Ave neighs/atom = 173.70650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.931790179412, Press = 0.534220342921222
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -17475.066   -17475.066   -17634.771   -17634.771    308.95857    308.95857    43611.053    43611.053   -167.85668   -167.85668 
   65000   -17470.303   -17470.303    -17632.26    -17632.26    313.31723    313.31723    43587.777    43587.777    809.12413    809.12413 
Loop time of 65.3022 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.139 hours/ns, 15.313 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    | 64.287     | 64.287     | 64.287     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19997    | 0.19997    | 0.19997    |   0.0 |  0.31
Output  | 0.00017736 | 0.00017736 | 0.00017736 |   0.0 |  0.00
Modify  | 0.71135    | 0.71135    | 0.71135    |   0.0 |  1.09
Other   |            | 0.104      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695284.0 ave      695284 max      695284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695284
Ave neighs/atom = 173.82100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.942973204305, Press = -0.368517583072674
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -17470.303   -17470.303    -17632.26    -17632.26    313.31723    313.31723    43587.777    43587.777    809.12413    809.12413 
   66000   -17464.729   -17464.729   -17627.919   -17627.919    315.70266    315.70266    43636.611    43636.611   -1037.1292   -1037.1292 
Loop time of 64.6098 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.947 hours/ns, 15.478 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    | 63.6       | 63.6       | 63.6       |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19948    | 0.19948    | 0.19948    |   0.0 |  0.31
Output  | 0.00022344 | 0.00022344 | 0.00022344 |   0.0 |  0.00
Modify  | 0.70777    | 0.70777    | 0.70777    |   0.0 |  1.10
Other   |            | 0.1027     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      695380.0 ave      695380 max      695380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695380
Ave neighs/atom = 173.84500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
43609.7490382928

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0