# 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 3.565719366073609*${_u_distance}
variable latticeconst_converted equal 3.565719366073609*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571936607361
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
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 (35.657194 35.657194 35.657194)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194)
  create_atoms CPU = 0.010 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45335.8204157622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8204157622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8204157622 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_903987585848_005#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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58661.777   -58661.777   -58985.559   -58985.559       313.15       313.15     45335.82     45335.82    7628.2761    7628.2761 
    1000   -58307.533   -58307.533   -58637.962   -58637.962    319.57802    319.57802    45607.292    45607.292   -2309.9097   -2309.9097 
Loop time of 264.312 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.420 hours/ns, 3.783 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.44     | 262.44     | 262.44     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26125    | 0.26125    | 0.26125    |   0.0 |  0.10
Output  | 0.00039913 | 0.00039913 | 0.00039913 |   0.0 |  0.00
Modify  | 1.4354     | 1.4354     | 1.4354     |   0.0 |  0.54
Other   |            | 0.1727     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58307.533   -58307.533   -58637.962   -58637.962    319.57802    319.57802    45607.292    45607.292   -2309.9097   -2309.9097 
    2000   -58340.802   -58340.802   -58649.701   -58649.701    298.75575    298.75575     45572.43     45572.43   -101.20482   -101.20482 
Loop time of 245.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.327 hours/ns, 4.065 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.26     | 244.26     | 244.26     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24787    | 0.24787    | 0.24787    |   0.0 |  0.10
Output  | 0.00030826 | 0.00030826 | 0.00030826 |   0.0 |  0.00
Modify  | 1.3084     | 1.3084     | 1.3084     |   0.0 |  0.53
Other   |            | 0.164      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688598.0 ave      688598 max      688598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688598
Ave neighs/atom = 86.074750
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58340.802   -58340.802   -58649.701   -58649.701    298.75575    298.75575     45572.43     45572.43   -101.20482   -101.20482 
    3000   -58327.089   -58327.089   -58662.031   -58662.031    323.94343    323.94343    45562.003    45562.003    1081.6371    1081.6371 
Loop time of 241.143 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 66.984 hours/ns, 4.147 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.47     | 239.47     | 239.47     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2421     | 0.2421     | 0.2421     |   0.0 |  0.10
Output  | 0.00025949 | 0.00025949 | 0.00025949 |   0.0 |  0.00
Modify  | 1.2712     | 1.2712     | 1.2712     |   0.0 |  0.53
Other   |            | 0.1612     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688544.0 ave      688544 max      688544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688544
Ave neighs/atom = 86.068000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58327.089   -58327.089   -58662.031   -58662.031    323.94343    323.94343    45562.003    45562.003    1081.6371    1081.6371 
    4000   -58329.882   -58329.882   -58649.161   -58649.161     308.7951     308.7951    45589.026    45589.026   -1356.4356   -1356.4356 
Loop time of 241.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.096 hours/ns, 4.140 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.87     | 239.87     | 239.87     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24441    | 0.24441    | 0.24441    |   0.0 |  0.10
Output  | 0.00025921 | 0.00025921 | 0.00025921 |   0.0 |  0.00
Modify  | 1.269      | 1.269      | 1.269      |   0.0 |  0.53
Other   |            | 0.1606     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688520.0 ave      688520 max      688520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688520
Ave neighs/atom = 86.065000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58329.882   -58329.882   -58649.161   -58649.161     308.7951     308.7951    45589.026    45589.026   -1356.4356   -1356.4356 
    5000   -58335.036   -58335.036   -58653.393   -58653.393    307.90276    307.90276    45556.732    45556.732     1277.593     1277.593 
Loop time of 242.615 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.393 hours/ns, 4.122 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.92     | 240.92     | 240.92     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24722    | 0.24722    | 0.24722    |   0.0 |  0.10
Output  | 0.00022871 | 0.00022871 | 0.00022871 |   0.0 |  0.00
Modify  | 1.283      | 1.283      | 1.283      |   0.0 |  0.53
Other   |            | 0.1602     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688548.0 ave      688548 max      688548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688548
Ave neighs/atom = 86.068500
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 = 312.30947392913, Press = 695.473316580102
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58335.036   -58335.036   -58653.393   -58653.393    307.90276    307.90276    45556.732    45556.732     1277.593     1277.593 
    6000   -58324.983   -58324.983   -58661.582   -58661.582    325.54551    325.54551    45557.886    45557.886    1559.9028    1559.9028 
Loop time of 282.636 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.306 ns/day, 78.510 hours/ns, 3.538 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 280.54     | 280.54     | 280.54     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27873    | 0.27873    | 0.27873    |   0.0 |  0.10
Output  | 0.00031054 | 0.00031054 | 0.00031054 |   0.0 |  0.00
Modify  | 1.6261     | 1.6261     | 1.6261     |   0.0 |  0.58
Other   |            | 0.1865     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688606.0 ave      688606 max      688606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688606
Ave neighs/atom = 86.075750
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 = 312.747531475724, Press = -84.7366973615313
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58324.983   -58324.983   -58661.582   -58661.582    325.54551    325.54551    45557.886    45557.886    1559.9028    1559.9028 
    7000   -58336.619   -58336.619   -58652.216   -58652.216      305.233      305.233    45606.188    45606.188   -3360.3319   -3360.3319 
Loop time of 245.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.182 hours/ns, 4.074 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.71     | 243.71     | 243.71     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24882    | 0.24882    | 0.24882    |   0.0 |  0.10
Output  | 0.00022509 | 0.00022509 | 0.00022509 |   0.0 |  0.00
Modify  | 1.3284     | 1.3284     | 1.3284     |   0.0 |  0.54
Other   |            | 0.1638     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688462.0 ave      688462 max      688462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688462
Ave neighs/atom = 86.057750
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 = 312.955940140616, Press = 17.9784665252945
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58336.619   -58336.619   -58652.216   -58652.216      305.233      305.233    45606.188    45606.188   -3360.3319   -3360.3319 
    8000   -58326.482   -58326.482   -58647.982   -58647.982    310.94263    310.94263    45558.002    45558.002    1462.2506    1462.2506 
Loop time of 241.897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.194 hours/ns, 4.134 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.19     | 240.19     | 240.19     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24426    | 0.24426    | 0.24426    |   0.0 |  0.10
Output  | 0.00022374 | 0.00022374 | 0.00022374 |   0.0 |  0.00
Modify  | 1.305      | 1.305      | 1.305      |   0.0 |  0.54
Other   |            | 0.1619     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688590.0 ave      688590 max      688590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688590
Ave neighs/atom = 86.073750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.08572066628, Press = 9.81723963887462
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58326.482   -58326.482   -58647.982   -58647.982    310.94263    310.94263    45558.002    45558.002    1462.2506    1462.2506 
    9000   -58332.633   -58332.633   -58653.447   -58653.447    310.27883    310.27883    45578.871    45578.871    -610.0231    -610.0231 
Loop time of 241.497 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.082 hours/ns, 4.141 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.78     | 239.78     | 239.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24408    | 0.24408    | 0.24408    |   0.0 |  0.10
Output  | 0.00022347 | 0.00022347 | 0.00022347 |   0.0 |  0.00
Modify  | 1.3094     | 1.3094     | 1.3094     |   0.0 |  0.54
Other   |            | 0.1599     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688588.0 ave      688588 max      688588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688588
Ave neighs/atom = 86.073500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.008416096609, Press = -4.63934849517804
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58332.633   -58332.633   -58653.447   -58653.447    310.27883    310.27883    45578.871    45578.871    -610.0231    -610.0231 
   10000   -58333.928   -58333.928   -58658.319   -58658.319    313.73902    313.73902    45580.973    45580.973   -1133.7585   -1133.7585 
Loop time of 241.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.040 hours/ns, 4.143 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.63     | 239.63     | 239.63     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24277    | 0.24277    | 0.24277    |   0.0 |  0.10
Output  | 0.00028098 | 0.00028098 | 0.00028098 |   0.0 |  0.00
Modify  | 1.3113     | 1.3113     | 1.3113     |   0.0 |  0.54
Other   |            | 0.1607     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688600.0 ave      688600 max      688600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688600
Ave neighs/atom = 86.075000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.116226542033, Press = 9.12625754191102
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58333.928   -58333.928   -58658.319   -58658.319    313.73902    313.73902    45580.973    45580.973   -1133.7585   -1133.7585 
   11000   -58326.668   -58326.668    -58647.58    -58647.58    310.37395    310.37395    45540.846    45540.846    3325.9041    3325.9041 
Loop time of 241.253 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.015 hours/ns, 4.145 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.54     | 239.54     | 239.54     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24376    | 0.24376    | 0.24376    |   0.0 |  0.10
Output  | 0.0002224  | 0.0002224  | 0.0002224  |   0.0 |  0.00
Modify  | 1.3061     | 1.3061     | 1.3061     |   0.0 |  0.54
Other   |            | 0.1604     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688526.0 ave      688526 max      688526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688526
Ave neighs/atom = 86.065750
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 = 312.979604349038, Press = -0.475201156637453
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58326.668   -58326.668    -58647.58    -58647.58    310.37395    310.37395    45540.846    45540.846    3325.9041    3325.9041 
   12000   -58336.535   -58336.535   -58659.904   -58659.904    312.74967    312.74967    45611.018    45611.018   -3723.9856   -3723.9856 
Loop time of 241.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 66.991 hours/ns, 4.146 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.47     | 239.47     | 239.47     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24137    | 0.24137    | 0.24137    |   0.0 |  0.10
Output  | 0.00022369 | 0.00022369 | 0.00022369 |   0.0 |  0.00
Modify  | 1.3003     | 1.3003     | 1.3003     |   0.0 |  0.54
Other   |            | 0.1605     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688670.0 ave      688670 max      688670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688670
Ave neighs/atom = 86.083750
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 = 312.963847565965, Press = -7.98002840218934
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58336.535   -58336.535   -58659.904   -58659.904    312.74967    312.74967    45611.018    45611.018   -3723.9856   -3723.9856 
   13000   -58329.032   -58329.032   -58651.909   -58651.909    312.27429    312.27429    45570.157    45570.157    379.95627    379.95627 
Loop time of 241.709 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.141 hours/ns, 4.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240        | 240        | 240        |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24363    | 0.24363    | 0.24363    |   0.0 |  0.10
Output  | 0.00022194 | 0.00022194 | 0.00022194 |   0.0 |  0.00
Modify  | 1.3051     | 1.3051     | 1.3051     |   0.0 |  0.54
Other   |            | 0.1613     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688430.0 ave      688430 max      688430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688430
Ave neighs/atom = 86.053750
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 = 312.85148920212, Press = 9.5912672837714
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58329.032   -58329.032   -58651.909   -58651.909    312.27429    312.27429    45570.157    45570.157    379.95627    379.95627 
   14000   -58339.054   -58339.054   -58653.133   -58653.133     303.7659     303.7659    45564.872    45564.872    719.02318    719.02318 
Loop time of 242.502 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.362 hours/ns, 4.124 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    | 240.78     | 240.78     | 240.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24551    | 0.24551    | 0.24551    |   0.0 |  0.10
Output  | 0.00027523 | 0.00027523 | 0.00027523 |   0.0 |  0.00
Modify  | 1.315      | 1.315      | 1.315      |   0.0 |  0.54
Other   |            | 0.161      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688538.0 ave      688538 max      688538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688538
Ave neighs/atom = 86.067250
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 = 312.810478398188, Press = -1.11952374331608
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58339.054   -58339.054   -58653.133   -58653.133     303.7659     303.7659    45564.872    45564.872    719.02318    719.02318 
   15000   -58329.314   -58329.314   -58656.609   -58656.609    316.54767    316.54767    45585.776    45585.776   -1139.4346   -1139.4346 
Loop time of 242.472 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.353 hours/ns, 4.124 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    | 240.75     | 240.75     | 240.75     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24566    | 0.24566    | 0.24566    |   0.0 |  0.10
Output  | 0.00022273 | 0.00022273 | 0.00022273 |   0.0 |  0.00
Modify  | 1.3127     | 1.3127     | 1.3127     |   0.0 |  0.54
Other   |            | 0.1617     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688564.0 ave      688564 max      688564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688564
Ave neighs/atom = 86.070500
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 = 312.748562909831, Press = 1.73806905119094
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58329.314   -58329.314   -58656.609   -58656.609    316.54767    316.54767    45585.776    45585.776   -1139.4346   -1139.4346 
   16000    -58334.04    -58334.04   -58660.026   -58660.026    315.28224    315.28224    45553.922    45553.922    1594.1924    1594.1924 
Loop time of 241.823 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.173 hours/ns, 4.135 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.1      | 240.1      | 240.1      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24564    | 0.24564    | 0.24564    |   0.0 |  0.10
Output  | 0.00022337 | 0.00022337 | 0.00022337 |   0.0 |  0.00
Modify  | 1.3133     | 1.3133     | 1.3133     |   0.0 |  0.54
Other   |            | 0.1608     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688544.0 ave      688544 max      688544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688544
Ave neighs/atom = 86.068000
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 = 312.798770993276, Press = 3.36347537508383
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -58334.04    -58334.04   -58660.026   -58660.026    315.28224    315.28224    45553.922    45553.922    1594.1924    1594.1924 
   17000   -58328.638   -58328.638   -58654.788   -58654.788    315.44021    315.44021    45584.534    45584.534   -986.33869   -986.33869 
Loop time of 241.454 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.071 hours/ns, 4.142 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.74     | 239.74     | 239.74     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24591    | 0.24591    | 0.24591    |   0.0 |  0.10
Output  | 0.00022508 | 0.00022508 | 0.00022508 |   0.0 |  0.00
Modify  | 1.309      | 1.309      | 1.309      |   0.0 |  0.54
Other   |            | 0.1606     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688494.0 ave      688494 max      688494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688494
Ave neighs/atom = 86.061750
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 = 312.941418516324, Press = -6.9607294853231
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58328.638   -58328.638   -58654.788   -58654.788    315.44021    315.44021    45584.534    45584.534   -986.33869   -986.33869 
   18000   -58332.188   -58332.188   -58656.447   -58656.447    313.61131    313.61131    45596.072    45596.072   -2148.6112   -2148.6112 
Loop time of 242.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.328 hours/ns, 4.126 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.66     | 240.66     | 240.66     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2462     | 0.2462     | 0.2462     |   0.0 |  0.10
Output  | 0.00022288 | 0.00022288 | 0.00022288 |   0.0 |  0.00
Modify  | 1.3098     | 1.3098     | 1.3098     |   0.0 |  0.54
Other   |            | 0.16       |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688526.0 ave      688526 max      688526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688526
Ave neighs/atom = 86.065750
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 = 312.940964769306, Press = 6.67968431347213
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58332.188   -58332.188   -58656.447   -58656.447    313.61131    313.61131    45596.072    45596.072   -2148.6112   -2148.6112 
   19000   -58326.851   -58326.851   -58655.298   -58655.298     317.6619     317.6619    45547.521    45547.521    2640.6109    2640.6109 
Loop time of 242.366 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.324 hours/ns, 4.126 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.64     | 240.64     | 240.64     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24317    | 0.24317    | 0.24317    |   0.0 |  0.10
Output  | 0.0002229  | 0.0002229  | 0.0002229  |   0.0 |  0.00
Modify  | 1.3154     | 1.3154     | 1.3154     |   0.0 |  0.54
Other   |            | 0.1627     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688468.0 ave      688468 max      688468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688468
Ave neighs/atom = 86.058500
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 = 312.936460260454, Press = 0.702934660603709
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58326.851   -58326.851   -58655.298   -58655.298     317.6619     317.6619    45547.521    45547.521    2640.6109    2640.6109 
   20000   -58334.933   -58334.933   -58656.351   -58656.351    310.86378    310.86378    45579.085    45579.085    -663.4459    -663.4459 
Loop time of 241.584 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.107 hours/ns, 4.139 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.87     | 239.87     | 239.87     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2437     | 0.2437     | 0.2437     |   0.0 |  0.10
Output  | 0.00022472 | 0.00022472 | 0.00022472 |   0.0 |  0.00
Modify  | 1.3121     | 1.3121     | 1.3121     |   0.0 |  0.54
Other   |            | 0.1624     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688634.0 ave      688634 max      688634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688634
Ave neighs/atom = 86.079250
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 = 312.874350498114, Press = -0.514751141831198
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58334.933   -58334.933   -58656.351   -58656.351    310.86378    310.86378    45579.085    45579.085    -663.4459    -663.4459 
   21000   -58329.391   -58329.391   -58654.825   -58654.825    314.74798    314.74798    45573.551    45573.551    104.24068    104.24068 
Loop time of 246.788 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.552 hours/ns, 4.052 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.04     | 245.04     | 245.04     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24525    | 0.24525    | 0.24525    |   0.0 |  0.10
Output  | 0.00022416 | 0.00022416 | 0.00022416 |   0.0 |  0.00
Modify  | 1.3358     | 1.3358     | 1.3358     |   0.0 |  0.54
Other   |            | 0.1622     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688466.0 ave      688466 max      688466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688466
Ave neighs/atom = 86.058250
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 = 312.837084943597, Press = 1.90733427676422
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58329.391   -58329.391   -58654.825   -58654.825    314.74798    314.74798    45573.551    45573.551    104.24068    104.24068 
   22000   -58341.396   -58341.396     -58662.5     -58662.5    310.55954    310.55954    45560.413    45560.413    830.88099    830.88099 
Loop time of 275.985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.663 hours/ns, 3.623 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.96     | 273.96     | 273.96     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2687     | 0.2687     | 0.2687     |   0.0 |  0.10
Output  | 0.00022364 | 0.00022364 | 0.00022364 |   0.0 |  0.00
Modify  | 1.5715     | 1.5715     | 1.5715     |   0.0 |  0.57
Other   |            | 0.1812     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688530.0 ave      688530 max      688530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688530
Ave neighs/atom = 86.066250
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 = 312.775963175379, Press = 0.00101890944884581
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58341.396   -58341.396     -58662.5     -58662.5    310.55954    310.55954    45560.413    45560.413    830.88099    830.88099 
   23000   -58331.173   -58331.173   -58653.601   -58653.601    311.84039    311.84039    45592.439    45592.439   -1584.0873   -1584.0873 
Loop time of 265.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.764 hours/ns, 3.766 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.64     | 263.64     | 263.64     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2582     | 0.2582     | 0.2582     |   0.0 |  0.10
Output  | 0.000225   | 0.000225   | 0.000225   |   0.0 |  0.00
Modify  | 1.4825     | 1.4825     | 1.4825     |   0.0 |  0.56
Other   |            | 0.1738     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688522.0 ave      688522 max      688522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688522
Ave neighs/atom = 86.065250
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 = 312.765956782017, Press = -0.384844571178233
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58331.173   -58331.173   -58653.601   -58653.601    311.84039    311.84039    45592.439    45592.439   -1584.0873   -1584.0873 
   24000   -58330.727   -58330.727   -58653.777   -58653.777    312.44155    312.44155    45560.944    45560.944    1302.2342    1302.2342 
Loop time of 241.112 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 66.976 hours/ns, 4.147 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.41     | 239.41     | 239.41     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24047    | 0.24047    | 0.24047    |   0.0 |  0.10
Output  | 0.00022398 | 0.00022398 | 0.00022398 |   0.0 |  0.00
Modify  | 1.3005     | 1.3005     | 1.3005     |   0.0 |  0.54
Other   |            | 0.1609     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688522.0 ave      688522 max      688522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688522
Ave neighs/atom = 86.065250
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 = 312.743339029398, Press = 3.91049425176756
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58330.727   -58330.727   -58653.777   -58653.777    312.44155    312.44155    45560.944    45560.944    1302.2342    1302.2342 
   25000   -58331.141   -58331.141   -58654.202   -58654.202    312.45241    312.45241    45560.385    45560.385    1409.8103    1409.8103 
Loop time of 245.707 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.252 hours/ns, 4.070 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.97     | 243.97     | 243.97     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24463    | 0.24463    | 0.24463    |   0.0 |  0.10
Output  | 0.00022652 | 0.00022652 | 0.00022652 |   0.0 |  0.00
Modify  | 1.3332     | 1.3332     | 1.3332     |   0.0 |  0.54
Other   |            | 0.1627     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688596.0 ave      688596 max      688596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688596
Ave neighs/atom = 86.074500
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 = 312.795970865977, Press = -3.01405670238325
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58331.141   -58331.141   -58654.202   -58654.202    312.45241    312.45241    45560.385    45560.385    1409.8103    1409.8103 
   26000   -58324.687   -58324.687   -58651.608   -58651.608    316.18596    316.18596    45610.494    45610.494   -3356.6382   -3356.6382 
Loop time of 286.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.301 ns/day, 79.700 hours/ns, 3.485 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.79     | 284.79     | 284.79     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27974    | 0.27974    | 0.27974    |   0.0 |  0.10
Output  | 0.00066305 | 0.00066305 | 0.00066305 |   0.0 |  0.00
Modify  | 1.661      | 1.661      | 1.661      |   0.0 |  0.58
Other   |            | 0.1886     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688622.0 ave      688622 max      688622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688622
Ave neighs/atom = 86.077750
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 = 312.851987312574, Press = 1.64237508886604
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58324.687   -58324.687   -58651.608   -58651.608    316.18596    316.18596    45610.494    45610.494   -3356.6382   -3356.6382 
   27000   -58334.232   -58334.232   -58658.853   -58658.853    313.96149    313.96149    45551.697    45551.697    2043.2036    2043.2036 
Loop time of 284.133 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.304 ns/day, 78.926 hours/ns, 3.519 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 282.04     | 282.04     | 282.04     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27574    | 0.27574    | 0.27574    |   0.0 |  0.10
Output  | 0.0002227  | 0.0002227  | 0.0002227  |   0.0 |  0.00
Modify  | 1.6313     | 1.6313     | 1.6313     |   0.0 |  0.57
Other   |            | 0.1858     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688466.0 ave      688466 max      688466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688466
Ave neighs/atom = 86.058250
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 = 312.916543928584, Press = 1.57585117266141
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58334.232   -58334.232   -58658.853   -58658.853    313.96149    313.96149    45551.697    45551.697    2043.2036    2043.2036 
   28000   -58333.736   -58333.736   -58652.118   -58652.118    307.92773    307.92773    45572.688    45572.688   -32.497432   -32.497432 
Loop time of 286.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.301 ns/day, 79.627 hours/ns, 3.488 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.54     | 284.54     | 284.54     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2772     | 0.2772     | 0.2772     |   0.0 |  0.10
Output  | 0.00034467 | 0.00034467 | 0.00034467 |   0.0 |  0.00
Modify  | 1.6524     | 1.6524     | 1.6524     |   0.0 |  0.58
Other   |            | 0.187      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688558.0 ave      688558 max      688558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688558
Ave neighs/atom = 86.069750
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 = 312.952583319338, Press = -0.580524836855402
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58333.736   -58333.736   -58652.118   -58652.118    307.92773    307.92773    45572.688    45572.688   -32.497432   -32.497432 
   29000   -58328.883   -58328.883   -58652.572   -58652.572    313.06051    313.06051    45579.506    45579.506   -622.61811   -622.61811 
Loop time of 286.443 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.302 ns/day, 79.567 hours/ns, 3.491 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.33     | 284.33     | 284.33     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27661    | 0.27661    | 0.27661    |   0.0 |  0.10
Output  | 0.0002296  | 0.0002296  | 0.0002296  |   0.0 |  0.00
Modify  | 1.6506     | 1.6506     | 1.6506     |   0.0 |  0.58
Other   |            | 0.1862     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688556.0 ave      688556 max      688556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688556
Ave neighs/atom = 86.069500
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 = 312.91132837992, Press = 0.656930880270858
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58328.883   -58328.883   -58652.572   -58652.572    313.06051    313.06051    45579.506    45579.506   -622.61811   -622.61811 
   30000    -58338.92    -58338.92   -58658.494   -58658.494    309.08023    309.08023    45558.853    45558.853    1141.4732    1141.4732 
Loop time of 249.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.409 hours/ns, 4.002 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.09     | 248.09     | 248.09     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24789    | 0.24789    | 0.24789    |   0.0 |  0.10
Output  | 0.00024756 | 0.00024756 | 0.00024756 |   0.0 |  0.00
Modify  | 1.3677     | 1.3677     | 1.3677     |   0.0 |  0.55
Other   |            | 0.1643     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688554.0 ave      688554 max      688554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688554
Ave neighs/atom = 86.069250
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 = 312.870816036419, Press = 0.661438083429524
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -58338.92    -58338.92   -58658.494   -58658.494    309.08023    309.08023    45558.853    45558.853    1141.4732    1141.4732 
   31000   -58332.889   -58332.889   -58655.503   -58655.503    312.02075    312.02075    45585.719    45585.719   -1347.4727   -1347.4727 
Loop time of 241.588 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.108 hours/ns, 4.139 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.88     | 239.88     | 239.88     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23995    | 0.23995    | 0.23995    |   0.0 |  0.10
Output  | 0.00022072 | 0.00022072 | 0.00022072 |   0.0 |  0.00
Modify  | 1.3068     | 1.3068     | 1.3068     |   0.0 |  0.54
Other   |            | 0.1608     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688550.0 ave      688550 max      688550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688550
Ave neighs/atom = 86.068750
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 = 312.861937680059, Press = -1.29841146116855
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58332.889   -58332.889   -58655.503   -58655.503    312.02075    312.02075    45585.719    45585.719   -1347.4727   -1347.4727 
   32000   -58326.936   -58326.936   -58654.882   -58654.882    317.17752    317.17752    45576.203    45576.203   -266.44417   -266.44417 
Loop time of 241.542 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.095 hours/ns, 4.140 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.83     | 239.83     | 239.83     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24084    | 0.24084    | 0.24084    |   0.0 |  0.10
Output  | 0.00022062 | 0.00022062 | 0.00022062 |   0.0 |  0.00
Modify  | 1.3073     | 1.3073     | 1.3073     |   0.0 |  0.54
Other   |            | 0.1607     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688480.0 ave      688480 max      688480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688480
Ave neighs/atom = 86.060000
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 = 312.88480123625, Press = 2.77960006394771
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58326.936   -58326.936   -58654.882   -58654.882    317.17752    317.17752    45576.203    45576.203   -266.44417   -266.44417 
   33000   -58329.459   -58329.459   -58651.213   -58651.213    311.18774    311.18774    45548.526    45548.526    2534.1188    2534.1188 
Loop time of 242.231 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.286 hours/ns, 4.128 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.52     | 240.52     | 240.52     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24237    | 0.24237    | 0.24237    |   0.0 |  0.10
Output  | 0.00026644 | 0.00026644 | 0.00026644 |   0.0 |  0.00
Modify  | 1.3105     | 1.3105     | 1.3105     |   0.0 |  0.54
Other   |            | 0.1603     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688520.0 ave      688520 max      688520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688520
Ave neighs/atom = 86.065000
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 = 312.917592740939, Press = -1.2674254930106
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58329.459   -58329.459   -58651.213   -58651.213    311.18774    311.18774    45548.526    45548.526    2534.1188    2534.1188 
   34000   -58332.981   -58332.981   -58653.409   -58653.409    309.90692    309.90692    45604.544    45604.544   -3137.6993   -3137.6993 
Loop time of 247.652 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.349 ns/day, 68.792 hours/ns, 4.038 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    | 245.91     | 245.91     | 245.91     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24608    | 0.24608    | 0.24608    |   0.0 |  0.10
Output  | 0.00030333 | 0.00030333 | 0.00030333 |   0.0 |  0.00
Modify  | 1.3376     | 1.3376     | 1.3376     |   0.0 |  0.54
Other   |            | 0.1628     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688582.0 ave      688582 max      688582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688582
Ave neighs/atom = 86.072750
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 = 312.978029201715, Press = -0.545868661019022
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58332.981   -58332.981   -58653.409   -58653.409    309.90692    309.90692    45604.544    45604.544   -3137.6993   -3137.6993 
   35000   -58328.366   -58328.366   -58655.236   -58655.236    316.13665    316.13665    45561.485    45561.485    1197.3042    1197.3042 
Loop time of 286.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.301 ns/day, 79.655 hours/ns, 3.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.61     | 284.61     | 284.61     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27971    | 0.27971    | 0.27971    |   0.0 |  0.10
Output  | 0.00022198 | 0.00022198 | 0.00022198 |   0.0 |  0.00
Modify  | 1.6798     | 1.6798     | 1.6798     |   0.0 |  0.59
Other   |            | 0.188      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688496.0 ave      688496 max      688496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688496
Ave neighs/atom = 86.062000
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 = 312.997614483638, Press = 1.79639763593705
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58328.366   -58328.366   -58655.236   -58655.236    316.13665    316.13665    45561.485    45561.485    1197.3042    1197.3042 
   36000   -58330.738   -58330.738   -58655.774   -58655.774    314.36297    314.36297    45569.626    45569.626     392.0636     392.0636 
Loop time of 243.993 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.354 ns/day, 67.776 hours/ns, 4.098 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    | 242.26     | 242.26     | 242.26     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.245      | 0.245      | 0.245      |   0.0 |  0.10
Output  | 0.00027528 | 0.00027528 | 0.00027528 |   0.0 |  0.00
Modify  | 1.324      | 1.324      | 1.324      |   0.0 |  0.54
Other   |            | 0.1629     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688554.0 ave      688554 max      688554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688554
Ave neighs/atom = 86.069250
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 = 312.96303113675, Press = -0.824811210114436
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58330.738   -58330.738   -58655.774   -58655.774    314.36297    314.36297    45569.626    45569.626     392.0636     392.0636 
   37000   -58340.157   -58340.157   -58657.419   -58657.419    306.84342    306.84342    45579.116    45579.116   -798.81267   -798.81267 
Loop time of 242.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.235 hours/ns, 4.131 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.34     | 240.34     | 240.34     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24121    | 0.24121    | 0.24121    |   0.0 |  0.10
Output  | 0.00022231 | 0.00022231 | 0.00022231 |   0.0 |  0.00
Modify  | 1.3013     | 1.3013     | 1.3013     |   0.0 |  0.54
Other   |            | 0.1598     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688548.0 ave      688548 max      688548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688548
Ave neighs/atom = 86.068500
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 = 312.950452231013, Press = 0.490183190910426
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58340.157   -58340.157   -58657.419   -58657.419    306.84342    306.84342    45579.116    45579.116   -798.81267   -798.81267 
   38000   -58325.491   -58325.491   -58648.641   -58648.641    312.53836    312.53836    45567.166    45567.166    728.51428    728.51428 
Loop time of 241.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.186 hours/ns, 4.134 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.17     | 240.17     | 240.17     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24129    | 0.24129    | 0.24129    |   0.0 |  0.10
Output  | 0.00022115 | 0.00022115 | 0.00022115 |   0.0 |  0.00
Modify  | 1.2985     | 1.2985     | 1.2985     |   0.0 |  0.54
Other   |            | 0.1592     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688528.0 ave      688528 max      688528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688528
Ave neighs/atom = 86.066000
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 = 312.920457686126, Press = 0.297433928093802
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58325.491   -58325.491   -58648.641   -58648.641    312.53836    312.53836    45567.166    45567.166    728.51428    728.51428 
   39000    -58331.35    -58331.35   -58655.848   -58655.848    313.84153    313.84153    45580.593    45580.593   -849.23885   -849.23885 
Loop time of 241.394 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.054 hours/ns, 4.143 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.69     | 239.69     | 239.69     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24004    | 0.24004    | 0.24004    |   0.0 |  0.10
Output  | 0.00028756 | 0.00028756 | 0.00028756 |   0.0 |  0.00
Modify  | 1.3027     | 1.3027     | 1.3027     |   0.0 |  0.54
Other   |            | 0.1601     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688538.0 ave      688538 max      688538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688538
Ave neighs/atom = 86.067250
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 = 312.938850796863, Press = -1.32629855035061
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000    -58331.35    -58331.35   -58655.848   -58655.848    313.84153    313.84153    45580.593    45580.593   -849.23885   -849.23885 
   40000   -58328.003   -58328.003   -58653.139   -58653.139    314.45945    314.45945    45590.523    45590.523   -1516.9284   -1516.9284 
Loop time of 241.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 66.990 hours/ns, 4.147 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.46     | 239.46     | 239.46     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24111    | 0.24111    | 0.24111    |   0.0 |  0.10
Output  | 0.00022541 | 0.00022541 | 0.00022541 |   0.0 |  0.00
Modify  | 1.3015     | 1.3015     | 1.3015     |   0.0 |  0.54
Other   |            | 0.1606     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688502.0 ave      688502 max      688502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688502
Ave neighs/atom = 86.062750
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 = 312.99088037319, Press = 2.22035417415601
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58328.003   -58328.003   -58653.139   -58653.139    314.45945    314.45945    45590.523    45590.523   -1516.9284   -1516.9284 
   41000   -58333.174   -58333.174   -58657.679   -58657.679    313.84939    313.84939    45535.966    45535.966    3569.0132    3569.0132 
Loop time of 252.716 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.342 ns/day, 70.199 hours/ns, 3.957 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.93     | 250.93     | 250.93     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24867    | 0.24867    | 0.24867    |   0.0 |  0.10
Output  | 0.00034038 | 0.00034038 | 0.00034038 |   0.0 |  0.00
Modify  | 1.3736     | 1.3736     | 1.3736     |   0.0 |  0.54
Other   |            | 0.1663     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688502.0 ave      688502 max      688502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688502
Ave neighs/atom = 86.062750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.020893476513, Press = -0.459784506242345
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58333.174   -58333.174   -58657.679   -58657.679    313.84939    313.84939    45535.966    45535.966    3569.0132    3569.0132 
   42000   -58337.089   -58337.089   -58656.925   -58656.925    309.33365    309.33365    45593.469    45593.469   -2219.5945   -2219.5945 
Loop time of 287.652 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 79.903 hours/ns, 3.476 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    | 285.52     | 285.52     | 285.52     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27831    | 0.27831    | 0.27831    |   0.0 |  0.10
Output  | 0.00026195 | 0.00026195 | 0.00026195 |   0.0 |  0.00
Modify  | 1.6624     | 1.6624     | 1.6624     |   0.0 |  0.58
Other   |            | 0.188      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688574.0 ave      688574 max      688574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688574
Ave neighs/atom = 86.071750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035995192515, Press = -0.827836709172498
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58337.089   -58337.089   -58656.925   -58656.925    309.33365    309.33365    45593.469    45593.469   -2219.5945   -2219.5945 
   43000   -58328.904   -58328.904    -58653.22    -58653.22    313.66569    313.66569    45572.642    45572.642    273.13199    273.13199 
Loop time of 268.242 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.512 hours/ns, 3.728 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 266.29     | 266.29     | 266.29     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26329    | 0.26329    | 0.26329    |   0.0 |  0.10
Output  | 0.00026422 | 0.00026422 | 0.00026422 |   0.0 |  0.00
Modify  | 1.5132     | 1.5132     | 1.5132     |   0.0 |  0.56
Other   |            | 0.1754     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688514.0 ave      688514 max      688514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688514
Ave neighs/atom = 86.064250
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 = 312.999151111389, Press = 0.987517946233521
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58328.904   -58328.904    -58653.22    -58653.22    313.66569    313.66569    45572.642    45572.642    273.13199    273.13199 
   44000   -58339.639   -58339.639   -58660.362   -58660.362    310.19106    310.19106    45563.564    45563.564    781.46194    781.46194 
Loop time of 248.321 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 68.978 hours/ns, 4.027 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.56     | 246.56     | 246.56     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24814    | 0.24814    | 0.24814    |   0.0 |  0.10
Output  | 0.00022326 | 0.00022326 | 0.00022326 |   0.0 |  0.00
Modify  | 1.3519     | 1.3519     | 1.3519     |   0.0 |  0.54
Other   |            | 0.1635     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688528.0 ave      688528 max      688528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688528
Ave neighs/atom = 86.066000
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 = 312.985145767508, Press = -0.203182284517254
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58339.639   -58339.639   -58660.362   -58660.362    310.19106    310.19106    45563.564    45563.564    781.46194    781.46194 
   45000   -58329.476   -58329.476   -58652.693   -58652.693    312.60363    312.60363    45583.883    45583.883   -999.42517   -999.42517 
Loop time of 266.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.949 hours/ns, 3.756 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.29     | 264.29     | 264.29     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26132    | 0.26132    | 0.26132    |   0.0 |  0.10
Output  | 0.00030809 | 0.00030809 | 0.00030809 |   0.0 |  0.00
Modify  | 1.4935     | 1.4935     | 1.4935     |   0.0 |  0.56
Other   |            | 0.1752     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688502.0 ave      688502 max      688502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688502
Ave neighs/atom = 86.062750
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 = 312.968093009609, Press = -0.240657940183897
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -58329.476   -58329.476   -58652.693   -58652.693    312.60363    312.60363    45583.883    45583.883   -999.42517   -999.42517 
   46000   -58321.251   -58321.251   -58649.853   -58649.853    317.81149    317.81149    45572.314    45572.314      422.638      422.638 
Loop time of 250.389 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.552 hours/ns, 3.994 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.59     | 248.59     | 248.59     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24915    | 0.24915    | 0.24915    |   0.0 |  0.10
Output  | 0.00027269 | 0.00027269 | 0.00027269 |   0.0 |  0.00
Modify  | 1.382      | 1.382      | 1.382      |   0.0 |  0.55
Other   |            | 0.1667     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688530.0 ave      688530 max      688530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688530
Ave neighs/atom = 86.066250
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 = 312.974319121134, Press = 0.564828768674489
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -58321.251   -58321.251   -58649.853   -58649.853    317.81149    317.81149    45572.314    45572.314      422.638      422.638 
   47000   -58331.776   -58331.776    -58654.15    -58654.15    311.78845    311.78845    45573.218    45573.218   -40.533706   -40.533706 
Loop time of 241.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.102 hours/ns, 4.140 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.86     | 239.86     | 239.86     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24112    | 0.24112    | 0.24112    |   0.0 |  0.10
Output  | 0.00022001 | 0.00022001 | 0.00022001 |   0.0 |  0.00
Modify  | 1.3061     | 1.3061     | 1.3061     |   0.0 |  0.54
Other   |            | 0.1604     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688560.0 ave      688560 max      688560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688560
Ave neighs/atom = 86.070000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.000909071281, Press = -0.721559354724402
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -58331.776   -58331.776    -58654.15    -58654.15    311.78845    311.78845    45573.218    45573.218   -40.533706   -40.533706 
   48000   -58322.044   -58322.044   -58649.925   -58649.925     317.1151     317.1151    45593.938    45593.938   -1882.0567   -1882.0567 
Loop time of 256.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.177 hours/ns, 3.903 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.4      | 254.4      | 254.4      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25205    | 0.25205    | 0.25205    |   0.0 |  0.10
Output  | 0.00027095 | 0.00027095 | 0.00027095 |   0.0 |  0.00
Modify  | 1.4165     | 1.4165     | 1.4165     |   0.0 |  0.55
Other   |            | 0.1692     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688524.0 ave      688524 max      688524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688524
Ave neighs/atom = 86.065500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.039161907434, Press = 0.479128404278663
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -58322.044   -58322.044   -58649.925   -58649.925     317.1151     317.1151    45593.938    45593.938   -1882.0567   -1882.0567 
   49000   -58328.067   -58328.067   -58654.981   -58654.981    316.17898    316.17898    45535.849    45535.849    3714.2609    3714.2609 
Loop time of 263.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.272 hours/ns, 3.791 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.85     | 261.85     | 261.85     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26256    | 0.26256    | 0.26256    |   0.0 |  0.10
Output  | 0.00022223 | 0.00022223 | 0.00022223 |   0.0 |  0.00
Modify  | 1.4948     | 1.4948     | 1.4948     |   0.0 |  0.57
Other   |            | 0.1747     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688538.0 ave      688538 max      688538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688538
Ave neighs/atom = 86.067250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.040899527901, Press = 0.630480406003266
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -58328.067   -58328.067   -58654.981   -58654.981    316.17898    316.17898    45535.849    45535.849    3714.2609    3714.2609 
   50000   -58338.035   -58338.035   -58660.699   -58660.699    312.06806    312.06806    45592.231    45592.231   -2123.6517   -2123.6517 
Loop time of 276.781 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.884 hours/ns, 3.613 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    | 274.73     | 274.73     | 274.73     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27174    | 0.27174    | 0.27174    |   0.0 |  0.10
Output  | 0.00022385 | 0.00022385 | 0.00022385 |   0.0 |  0.00
Modify  | 1.5983     | 1.5983     | 1.5983     |   0.0 |  0.58
Other   |            | 0.1827     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688558.0 ave      688558 max      688558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688558
Ave neighs/atom = 86.069750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.024272339805, Press = -1.84556015132013
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -58338.035   -58338.035   -58660.699   -58660.699    312.06806    312.06806    45592.231    45592.231   -2123.6517   -2123.6517 
   51000   -58325.631   -58325.631   -58651.368   -58651.368    315.04059    315.04059    45583.394    45583.394   -772.10472   -772.10472 
Loop time of 254.596 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.339 ns/day, 70.721 hours/ns, 3.928 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.75     | 252.75     | 252.75     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2518     | 0.2518     | 0.2518     |   0.0 |  0.10
Output  | 0.00022441 | 0.00022441 | 0.00022441 |   0.0 |  0.00
Modify  | 1.4261     | 1.4261     | 1.4261     |   0.0 |  0.56
Other   |            | 0.1701     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688448.0 ave      688448 max      688448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688448
Ave neighs/atom = 86.056000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018720463354, Press = 1.26252833677762
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -58325.631   -58325.631   -58651.368   -58651.368    315.04059    315.04059    45583.394    45583.394   -772.10472   -772.10472 
   52000   -58333.949   -58333.949   -58658.513   -58658.513    313.90644    313.90644     45564.46     45564.46    637.06915    637.06915 
Loop time of 241.733 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.148 hours/ns, 4.137 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.02     | 240.02     | 240.02     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24327    | 0.24327    | 0.24327    |   0.0 |  0.10
Output  | 0.00027471 | 0.00027471 | 0.00027471 |   0.0 |  0.00
Modify  | 1.3091     | 1.3091     | 1.3091     |   0.0 |  0.54
Other   |            | 0.161      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688524.0 ave      688524 max      688524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688524
Ave neighs/atom = 86.065500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.036060925727, Press = -0.206396080427361
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -58333.949   -58333.949   -58658.513   -58658.513    313.90644    313.90644     45564.46     45564.46    637.06915    637.06915 
   53000   -58326.743   -58326.743   -58656.368   -58656.368    318.80187    318.80187    45583.415    45583.415   -857.81873   -857.81873 
Loop time of 242.024 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.229 hours/ns, 4.132 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.31     | 240.31     | 240.31     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24041    | 0.24041    | 0.24041    |   0.0 |  0.10
Output  | 0.00023057 | 0.00023057 | 0.00023057 |   0.0 |  0.00
Modify  | 1.3114     | 1.3114     | 1.3114     |   0.0 |  0.54
Other   |            | 0.1606     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688506.0 ave      688506 max      688506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688506
Ave neighs/atom = 86.063250
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
45573.3709241105

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0