# 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 3.5577528923749933*${_u_distance}
variable latticeconst_converted equal 3.5577528923749933*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55775289237499
Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529
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 (35.577529 35.577529 35.577529)
  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 (35.577529 35.577529 35.577529)
  create_atoms CPU = 0.003 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_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
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 45032.6330876461    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45032.6330876461*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45032.6330876461 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_500121566391_004#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58323.984   -58323.984   -58585.729   -58585.729       253.15       253.15    45032.633    45032.633    6208.1922    6208.1922 
    1000   -58039.322   -58039.322   -58298.002   -58298.002    250.18576    250.18576    45195.891    45195.891    -1528.153    -1528.153 
Loop time of 127.533 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.677 ns/day, 35.426 hours/ns, 7.841 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    | 126.67     | 126.67     | 126.67     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086333   | 0.086333   | 0.086333   |   0.0 |  0.07
Output  | 0.00026621 | 0.00026621 | 0.00026621 |   0.0 |  0.00
Modify  | 0.68096    | 0.68096    | 0.68096    |   0.0 |  0.53
Other   |            | 0.09284    |            |       |  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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58039.322   -58039.322   -58298.002   -58298.002    250.18576    250.18576    45195.891    45195.891    -1528.153    -1528.153 
    2000   -58066.096   -58066.096   -58319.191   -58319.191    244.78464    244.78464    45187.111    45187.111   -1259.8606   -1259.8606 
Loop time of 123.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.428 hours/ns, 8.068 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    | 123.09     | 123.09     | 123.09     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086955   | 0.086955   | 0.086955   |   0.0 |  0.07
Output  | 0.00016104 | 0.00016104 | 0.00016104 |   0.0 |  0.00
Modify  | 0.67238    | 0.67238    | 0.67238    |   0.0 |  0.54
Other   |            | 0.09013    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8850.00 ave        8850 max        8850 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:      925344.0 ave      925344 max      925344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925344
Ave neighs/atom = 115.66800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58066.096   -58066.096   -58319.191   -58319.191    244.78464    244.78464    45187.111    45187.111   -1259.8606   -1259.8606 
    3000   -58055.235   -58055.235   -58319.764   -58319.764    255.84215    255.84215    45156.466    45156.466    1356.2915    1356.2915 
Loop time of 123.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.702 ns/day, 34.201 hours/ns, 8.122 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    | 122.21     | 122.21     | 122.21     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1037     | 0.1037     | 0.1037     |   0.0 |  0.08
Output  | 0.00017408 | 0.00017408 | 0.00017408 |   0.0 |  0.00
Modify  | 0.69097    | 0.69097    | 0.69097    |   0.0 |  0.56
Other   |            | 0.1145     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8808.00 ave        8808 max        8808 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:      926776.0 ave      926776 max      926776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926776
Ave neighs/atom = 115.84700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58055.235   -58055.235   -58319.764   -58319.764    255.84215    255.84215    45156.466    45156.466    1356.2915    1356.2915 
    4000   -58057.085   -58057.085   -58314.625   -58314.625    249.08259    249.08259     45184.14     45184.14   -617.53756   -617.53756 
Loop time of 124.168 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.491 hours/ns, 8.054 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    | 123.32     | 123.32     | 123.32     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086837   | 0.086837   | 0.086837   |   0.0 |  0.07
Output  | 0.00017317 | 0.00017317 | 0.00017317 |   0.0 |  0.00
Modify  | 0.67218    | 0.67218    | 0.67218    |   0.0 |  0.54
Other   |            | 0.08959    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      927792.0 ave      927792 max      927792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927792
Ave neighs/atom = 115.97400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58057.085   -58057.085   -58314.625   -58314.625    249.08259    249.08259     45184.14     45184.14   -617.53756   -617.53756 
    5000   -58061.565   -58061.565   -58324.273   -58324.273    254.08151    254.08151    45195.258    45195.258   -2217.2253   -2217.2253 
Loop time of 124.188 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.497 hours/ns, 8.052 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    | 123.33     | 123.33     | 123.33     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088189   | 0.088189   | 0.088189   |   0.0 |  0.07
Output  | 0.00012845 | 0.00012845 | 0.00012845 |   0.0 |  0.00
Modify  | 0.67465    | 0.67465    | 0.67465    |   0.0 |  0.54
Other   |            | 0.09048    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8848.00 ave        8848 max        8848 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:      927490.0 ave      927490 max      927490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927490
Ave neighs/atom = 115.93625
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 = 252.680105191017, Press = 970.842479391259
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58061.565   -58061.565   -58324.273   -58324.273    254.08151    254.08151    45195.258    45195.258   -2217.2253   -2217.2253 
    6000   -58053.066   -58053.066    -58322.67    -58322.67    260.75142    260.75142    45130.304    45130.304    5407.8541    5407.8541 
Loop time of 124.001 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.445 hours/ns, 8.064 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    | 123.13     | 123.13     | 123.13     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086754   | 0.086754   | 0.086754   |   0.0 |  0.07
Output  | 0.00013013 | 0.00013013 | 0.00013013 |   0.0 |  0.00
Modify  | 0.6918     | 0.6918     | 0.6918     |   0.0 |  0.56
Other   |            | 0.09074    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8798.00 ave        8798 max        8798 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:      926488.0 ave      926488 max      926488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926488
Ave neighs/atom = 115.81100
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 = 252.84603721613, Press = 69.0678204795442
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58053.066   -58053.066    -58322.67    -58322.67    260.75142    260.75142    45130.304    45130.304    5407.8541    5407.8541 
    7000   -58062.709   -58062.709    -58318.23    -58318.23    247.13045    247.13045    45184.986    45184.986   -1299.7942   -1299.7942 
Loop time of 124.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.557 hours/ns, 8.038 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    | 123.54     | 123.54     | 123.54     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086181   | 0.086181   | 0.086181   |   0.0 |  0.07
Output  | 0.00013134 | 0.00013134 | 0.00013134 |   0.0 |  0.00
Modify  | 0.68655    | 0.68655    | 0.68655    |   0.0 |  0.55
Other   |            | 0.08864    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8827.00 ave        8827 max        8827 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:      930832.0 ave      930832 max      930832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 930832
Ave neighs/atom = 116.35400
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 = 252.986755780047, Press = -5.37134162819321
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58062.709   -58062.709    -58318.23    -58318.23    247.13045    247.13045    45184.986    45184.986   -1299.7942   -1299.7942 
    8000   -58054.768   -58054.768   -58323.146   -58323.146    259.56568    259.56568    45186.907    45186.907   -803.14003   -803.14003 
Loop time of 123.969 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.436 hours/ns, 8.067 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    | 123.09     | 123.09     | 123.09     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091129   | 0.091129   | 0.091129   |   0.0 |  0.07
Output  | 0.00014207 | 0.00014207 | 0.00014207 |   0.0 |  0.00
Modify  | 0.69539    | 0.69539    | 0.69539    |   0.0 |  0.56
Other   |            | 0.09482    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8848.00 ave        8848 max        8848 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:      925964.0 ave      925964 max      925964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925964
Ave neighs/atom = 115.74550
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 = 253.129951102196, Press = 21.8857371564777
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58054.768   -58054.768   -58323.146   -58323.146    259.56568    259.56568    45186.907    45186.907   -803.14003   -803.14003 
    9000   -58059.257   -58059.257   -58313.026   -58313.026    245.43535    245.43535    45161.995    45161.995    1343.5859    1343.5859 
Loop time of 124.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.498 hours/ns, 8.052 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    | 123.32     | 123.32     | 123.32     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087126   | 0.087126   | 0.087126   |   0.0 |  0.07
Output  | 0.00013245 | 0.00013245 | 0.00013245 |   0.0 |  0.00
Modify  | 0.69033    | 0.69033    | 0.69033    |   0.0 |  0.56
Other   |            | 0.09153    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8775.00 ave        8775 max        8775 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:      928024.0 ave      928024 max      928024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928024
Ave neighs/atom = 116.00300
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 = 253.028306976482, Press = 12.1685881473098
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58059.257   -58059.257   -58313.026   -58313.026    245.43535    245.43535    45161.995    45161.995    1343.5859    1343.5859 
   10000   -58060.604   -58060.604   -58325.384   -58325.384    256.08574    256.08574    45179.623    45179.623   -373.94278   -373.94278 
Loop time of 123.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.439 hours/ns, 8.066 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    | 123.11     | 123.11     | 123.11     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086804   | 0.086804   | 0.086804   |   0.0 |  0.07
Output  | 0.00012943 | 0.00012943 | 0.00012943 |   0.0 |  0.00
Modify  | 0.68718    | 0.68718    | 0.68718    |   0.0 |  0.55
Other   |            | 0.09049    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8817.00 ave        8817 max        8817 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:      926968.0 ave      926968 max      926968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926968
Ave neighs/atom = 115.87100
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 = 253.12762744812, Press = -1.54910163236854
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58060.604   -58060.604   -58325.384   -58325.384    256.08574    256.08574    45179.623    45179.623   -373.94278   -373.94278 
   11000   -58054.561   -58054.561   -58315.697   -58315.697    252.56074    252.56074    45211.213    45211.213   -3805.8011   -3805.8011 
Loop time of 124.325 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.535 hours/ns, 8.043 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    | 123.45     | 123.45     | 123.45     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088847   | 0.088847   | 0.088847   |   0.0 |  0.07
Output  | 0.00015024 | 0.00015024 | 0.00015024 |   0.0 |  0.00
Modify  | 0.69209    | 0.69209    | 0.69209    |   0.0 |  0.56
Other   |            | 0.09271    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8812.00 ave        8812 max        8812 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:      928752.0 ave      928752 max      928752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928752
Ave neighs/atom = 116.09400
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 = 253.020418835765, Press = 15.1686028951794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58054.561   -58054.561   -58315.697   -58315.697    252.56074    252.56074    45211.213    45211.213   -3805.8011   -3805.8011 
   12000    -58061.55    -58061.55    -58325.76    -58325.76    255.53467    255.53467    45133.528    45133.528    4580.0361    4580.0361 
Loop time of 123.871 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.409 hours/ns, 8.073 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    | 123.01     | 123.01     | 123.01     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087011   | 0.087011   | 0.087011   |   0.0 |  0.07
Output  | 0.0001443  | 0.0001443  | 0.0001443  |   0.0 |  0.00
Modify  | 0.68668    | 0.68668    | 0.68668    |   0.0 |  0.55
Other   |            | 0.09084    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8825.00 ave        8825 max        8825 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:      924810.0 ave      924810 max      924810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924810
Ave neighs/atom = 115.60125
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 = 252.989573998933, Press = 11.7062128731705
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -58061.55    -58061.55    -58325.76    -58325.76    255.53467    255.53467    45133.528    45133.528    4580.0361    4580.0361 
   13000   -58055.677   -58055.677   -58319.775   -58319.775     255.4255     255.4255    45179.766    45179.766   -206.66476   -206.66476 
Loop time of 122.582 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.050 hours/ns, 8.158 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    | 121.71     | 121.71     | 121.71     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088008   | 0.088008   | 0.088008   |   0.0 |  0.07
Output  | 0.00014601 | 0.00014601 | 0.00014601 |   0.0 |  0.00
Modify  | 0.68724    | 0.68724    | 0.68724    |   0.0 |  0.56
Other   |            | 0.09811    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8864.00 ave        8864 max        8864 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:      930152.0 ave      930152 max      930152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 930152
Ave neighs/atom = 116.26900
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 = 252.907616280115, Press = 1.59489727894675
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58055.677   -58055.677   -58319.775   -58319.775     255.4255     255.4255    45179.766    45179.766   -206.66476   -206.66476 
   14000   -58064.472   -58064.472   -58324.819   -58324.819     251.7983     251.7983    45180.654    45180.654   -267.96212   -267.96212 
Loop time of 120.174 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.382 hours/ns, 8.321 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    | 119.3      | 119.3      | 119.3      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087999   | 0.087999   | 0.087999   |   0.0 |  0.07
Output  | 0.00026815 | 0.00026815 | 0.00026815 |   0.0 |  0.00
Modify  | 0.68424    | 0.68424    | 0.68424    |   0.0 |  0.57
Other   |            | 0.1016     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8811.00 ave        8811 max        8811 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:      927698.0 ave      927698 max      927698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927698
Ave neighs/atom = 115.96225
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 = 252.884369211076, Press = 7.38087894550141
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58064.472   -58064.472   -58324.819   -58324.819     251.7983     251.7983    45180.654    45180.654   -267.96212   -267.96212 
   15000   -58056.221   -58056.221   -58317.575   -58317.575    252.77193    252.77193    45155.405    45155.405    2093.3523    2093.3523 
Loop time of 121.823 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.709 ns/day, 33.840 hours/ns, 8.209 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    | 120.92     | 120.92     | 120.92     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091408   | 0.091408   | 0.091408   |   0.0 |  0.08
Output  | 0.00016282 | 0.00016282 | 0.00016282 |   0.0 |  0.00
Modify  | 0.70159    | 0.70159    | 0.70159    |   0.0 |  0.58
Other   |            | 0.1072     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8841.00 ave        8841 max        8841 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:      929060.0 ave      929060 max      929060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 929060
Ave neighs/atom = 116.13250
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 = 252.837697777298, Press = 5.23076936601899
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58056.221   -58056.221   -58317.575   -58317.575    252.77193    252.77193    45155.405    45155.405    2093.3523    2093.3523 
   16000   -58059.016   -58059.016    -58317.34    -58317.34    249.84105    249.84105    45185.619    45185.619   -1072.5902   -1072.5902 
Loop time of 120.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.718 ns/day, 33.435 hours/ns, 8.308 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    | 119.51     | 119.51     | 119.51     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087095   | 0.087095   | 0.087095   |   0.0 |  0.07
Output  | 0.00013358 | 0.00013358 | 0.00013358 |   0.0 |  0.00
Modify  | 0.67669    | 0.67669    | 0.67669    |   0.0 |  0.56
Other   |            | 0.09573    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8821.00 ave        8821 max        8821 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:      928240.0 ave      928240 max      928240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928240
Ave neighs/atom = 116.03000
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 = 252.879204403636, Press = -3.42464066141573
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58059.016   -58059.016    -58317.34    -58317.34    249.84105    249.84105    45185.619    45185.619   -1072.5902   -1072.5902 
   17000    -58051.42    -58051.42   -58315.585   -58315.585    255.49111    255.49111    45208.632    45208.632   -3366.1336   -3366.1336 
Loop time of 119.058 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.072 hours/ns, 8.399 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    | 118.22     | 118.22     | 118.22     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084381   | 0.084381   | 0.084381   |   0.0 |  0.07
Output  | 0.00020294 | 0.00020294 | 0.00020294 |   0.0 |  0.00
Modify  | 0.66467    | 0.66467    | 0.66467    |   0.0 |  0.56
Other   |            | 0.08935    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8774.00 ave        8774 max        8774 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:      927210.0 ave      927210 max      927210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927210
Ave neighs/atom = 115.90125
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 = 252.942879693128, Press = 7.52865199821017
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -58051.42    -58051.42   -58315.585   -58315.585    255.49111    255.49111    45208.632    45208.632   -3366.1336   -3366.1336 
   18000   -58059.572   -58059.572   -58319.366   -58319.366    251.26387    251.26387    45157.869    45157.869    1590.5692    1590.5692 
Loop time of 121.549 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.764 hours/ns, 8.227 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    | 120.69     | 120.69     | 120.69     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086726   | 0.086726   | 0.086726   |   0.0 |  0.07
Output  | 0.0001387  | 0.0001387  | 0.0001387  |   0.0 |  0.00
Modify  | 0.68145    | 0.68145    | 0.68145    |   0.0 |  0.56
Other   |            | 0.09343    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8864.00 ave        8864 max        8864 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:      924868.0 ave      924868 max      924868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924868
Ave neighs/atom = 115.60850
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 = 253.02321756893, Press = 4.81977441301052
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58059.572   -58059.572   -58319.366   -58319.366    251.26387    251.26387    45157.869    45157.869    1590.5692    1590.5692 
   19000   -58053.734   -58053.734   -58316.256   -58316.256    253.90243    253.90243    45180.875    45180.875   -373.71621   -373.71621 
Loop time of 122.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.981 hours/ns, 8.175 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    | 121.47     | 121.47     | 121.47     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08578    | 0.08578    | 0.08578    |   0.0 |  0.07
Output  | 0.00015347 | 0.00015347 | 0.00015347 |   0.0 |  0.00
Modify  | 0.68114    | 0.68114    | 0.68114    |   0.0 |  0.56
Other   |            | 0.09096    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8847.00 ave        8847 max        8847 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:      928720.0 ave      928720 max      928720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928720
Ave neighs/atom = 116.09000
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 = 253.087851301298, Press = 1.13374846349866
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58053.734   -58053.734   -58316.256   -58316.256    253.90243    253.90243    45180.875    45180.875   -373.71621   -373.71621 
   20000   -58061.734   -58061.734    -58320.58    -58320.58    250.34618    250.34618    45185.407    45185.407   -1068.5937   -1068.5937 
Loop time of 119.577 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.723 ns/day, 33.216 hours/ns, 8.363 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    | 118.73     | 118.73     | 118.73     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085433   | 0.085433   | 0.085433   |   0.0 |  0.07
Output  | 0.00016044 | 0.00016044 | 0.00016044 |   0.0 |  0.00
Modify  | 0.67205    | 0.67205    | 0.67205    |   0.0 |  0.56
Other   |            | 0.09206    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8802.00 ave        8802 max        8802 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:      926742.0 ave      926742 max      926742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926742
Ave neighs/atom = 115.84275
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 = 253.12380210518, Press = 4.13153559540658
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58061.734   -58061.734    -58320.58    -58320.58    250.34618    250.34618    45185.407    45185.407   -1068.5937   -1068.5937 
   21000   -58053.655   -58053.655   -58317.769   -58317.769    255.44166    255.44166     45157.57     45157.57    2191.5465    2191.5465 
Loop time of 121.602 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.778 hours/ns, 8.224 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    | 120.75     | 120.75     | 120.75     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086067   | 0.086067   | 0.086067   |   0.0 |  0.07
Output  | 0.00014712 | 0.00014712 | 0.00014712 |   0.0 |  0.00
Modify  | 0.67824    | 0.67824    | 0.67824    |   0.0 |  0.56
Other   |            | 0.09119    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8805.00 ave        8805 max        8805 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:      927538.0 ave      927538 max      927538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927538
Ave neighs/atom = 115.94225
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 = 253.161410727954, Press = 3.96817519248361
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58053.655   -58053.655   -58317.769   -58317.769    255.44166    255.44166     45157.57     45157.57    2191.5465    2191.5465 
   22000   -58059.291   -58059.291   -58322.244   -58322.244    254.31773    254.31773    45181.748    45181.748   -858.85714   -858.85714 
Loop time of 118.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.732 ns/day, 32.795 hours/ns, 8.470 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    | 117.22     | 117.22     | 117.22     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086833   | 0.086833   | 0.086833   |   0.0 |  0.07
Output  | 0.00013494 | 0.00013494 | 0.00013494 |   0.0 |  0.00
Modify  | 0.66242    | 0.66242    | 0.66242    |   0.0 |  0.56
Other   |            | 0.09202    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8865.00 ave        8865 max        8865 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:      928584.0 ave      928584 max      928584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928584
Ave neighs/atom = 116.07300
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 = 253.148965981312, Press = -2.84111423689829
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58059.291   -58059.291   -58322.244   -58322.244    254.31773    254.31773    45181.748    45181.748   -858.85714   -858.85714 
   23000   -58066.134   -58066.134    -58322.29    -58322.29    247.74497    247.74497    45205.608    45205.608   -3291.5816   -3291.5816 
Loop time of 115.824 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.746 ns/day, 32.173 hours/ns, 8.634 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    | 115        | 115        | 115        |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084804   | 0.084804   | 0.084804   |   0.0 |  0.07
Output  | 0.00013461 | 0.00013461 | 0.00013461 |   0.0 |  0.00
Modify  | 0.64797    | 0.64797    | 0.64797    |   0.0 |  0.56
Other   |            | 0.08767    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      926704.0 ave      926704 max      926704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926704
Ave neighs/atom = 115.83800
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 = 253.13002021516, Press = 4.83927662449902
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58066.134   -58066.134    -58322.29    -58322.29    247.74497    247.74497    45205.608    45205.608   -3291.5816   -3291.5816 
   24000   -58057.153   -58057.153   -58318.092   -58318.092    252.37095    252.37095    45167.746    45167.746    885.97649    885.97649 
Loop time of 118.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.731 ns/day, 32.853 hours/ns, 8.455 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    | 117.4      | 117.4      | 117.4      |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090553   | 0.090553   | 0.090553   |   0.0 |  0.08
Output  | 0.00014763 | 0.00014763 | 0.00014763 |   0.0 |  0.00
Modify  | 0.68158    | 0.68158    | 0.68158    |   0.0 |  0.58
Other   |            | 0.1006     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      925708.0 ave      925708 max      925708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925708
Ave neighs/atom = 115.71350
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 = 253.087773372651, Press = 3.19504004093377
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58057.153   -58057.153   -58318.092   -58318.092    252.37095    252.37095    45167.746    45167.746    885.97649    885.97649 
   25000     -58059.5     -58059.5    -58320.23    -58320.23    252.16856    252.16856    45178.466    45178.466   -183.32031   -183.32031 
Loop time of 115.266 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.750 ns/day, 32.018 hours/ns, 8.676 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    | 114.42     | 114.42     | 114.42     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087564   | 0.087564   | 0.087564   |   0.0 |  0.08
Output  | 0.00012944 | 0.00012944 | 0.00012944 |   0.0 |  0.00
Modify  | 0.65777    | 0.65777    | 0.65777    |   0.0 |  0.57
Other   |            | 0.09589    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8837.00 ave        8837 max        8837 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:      927768.0 ave      927768 max      927768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927768
Ave neighs/atom = 115.97100
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 = 253.034498372405, Press = 1.16656058246962
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000     -58059.5     -58059.5    -58320.23    -58320.23    252.16856    252.16856    45178.466    45178.466   -183.32031   -183.32031 
   26000   -58060.898   -58060.898   -58322.302   -58322.302    252.82011    252.82011    45185.542    45185.542   -1001.8554   -1001.8554 
Loop time of 110.209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.784 ns/day, 30.613 hours/ns, 9.074 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    | 109.42     | 109.42     | 109.42     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081642   | 0.081642   | 0.081642   |   0.0 |  0.07
Output  | 0.00013738 | 0.00013738 | 0.00013738 |   0.0 |  0.00
Modify  | 0.6205     | 0.6205     | 0.6205     |   0.0 |  0.56
Other   |            | 0.08508    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      927678.0 ave      927678 max      927678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927678
Ave neighs/atom = 115.95975
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 = 253.048189826312, Press = 3.05151199703811
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58060.898   -58060.898   -58322.302   -58322.302    252.82011    252.82011    45185.542    45185.542   -1001.8554   -1001.8554 
   27000   -58055.775   -58055.775   -58319.615   -58319.615    255.17536    255.17536    45150.285    45150.285    2864.2273    2864.2273 
Loop time of 108.029 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.800 ns/day, 30.008 hours/ns, 9.257 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    | 107.26     | 107.26     | 107.26     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079107   | 0.079107   | 0.079107   |   0.0 |  0.07
Output  | 0.00013342 | 0.00013342 | 0.00013342 |   0.0 |  0.00
Modify  | 0.60597    | 0.60597    | 0.60597    |   0.0 |  0.56
Other   |            | 0.08011    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8801.00 ave        8801 max        8801 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:      927860.0 ave      927860 max      927860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927860
Ave neighs/atom = 115.98250
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 = 253.106122261455, Press = 2.82271980528813
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58055.775   -58055.775   -58319.615   -58319.615    255.17536    255.17536    45150.285    45150.285    2864.2273    2864.2273 
   28000   -58055.459   -58055.459    -58317.44    -58317.44    253.37881    253.37881    45189.067    45189.067   -1185.1172   -1185.1172 
Loop time of 110.634 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.781 ns/day, 30.732 hours/ns, 9.039 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    | 109.86     | 109.86     | 109.86     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080146   | 0.080146   | 0.080146   |   0.0 |  0.07
Output  | 0.0001376  | 0.0001376  | 0.0001376  |   0.0 |  0.00
Modify  | 0.61627    | 0.61627    | 0.61627    |   0.0 |  0.56
Other   |            | 0.0815     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8844.00 ave        8844 max        8844 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:      928310.0 ave      928310 max      928310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928310
Ave neighs/atom = 116.03875
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 = 253.121359567962, Press = -1.65255398046877
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58055.459   -58055.459    -58317.44    -58317.44    253.37881    253.37881    45189.067    45189.067   -1185.1172   -1185.1172 
   29000   -58061.832   -58061.832   -58321.774   -58321.774    251.40588    251.40588    45194.901    45194.901   -1741.0835   -1741.0835 
Loop time of 114.666 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.753 ns/day, 31.852 hours/ns, 8.721 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    | 113.86     | 113.86     | 113.86     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081843   | 0.081843   | 0.081843   |   0.0 |  0.07
Output  | 0.00014693 | 0.00014693 | 0.00014693 |   0.0 |  0.00
Modify  | 0.63897    | 0.63897    | 0.63897    |   0.0 |  0.56
Other   |            | 0.08428    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8837.00 ave        8837 max        8837 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:      926484.0 ave      926484 max      926484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926484
Ave neighs/atom = 115.81050
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 = 253.17003348385, Press = 3.36068681749912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58061.832   -58061.832   -58321.774   -58321.774    251.40588    251.40588    45194.901    45194.901   -1741.0835   -1741.0835 
   30000   -58057.533   -58057.533   -58317.905   -58317.905    251.82165    251.82165    45160.161    45160.161    1600.3025    1600.3025 
Loop time of 112.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 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    | 111.79     | 111.79     | 111.79     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082194   | 0.082194   | 0.082194   |   0.0 |  0.07
Output  | 0.00013051 | 0.00013051 | 0.00013051 |   0.0 |  0.00
Modify  | 0.63019    | 0.63019    | 0.63019    |   0.0 |  0.56
Other   |            | 0.08484    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8801.00 ave        8801 max        8801 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:      927512.0 ave      927512 max      927512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927512
Ave neighs/atom = 115.93900
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 = 253.160005283271, Press = 2.10899836859436
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58057.533   -58057.533   -58317.905   -58317.905    251.82165    251.82165    45160.161    45160.161    1600.3025    1600.3025 
   31000   -58061.454   -58061.454   -58320.459   -58320.459    250.49976    250.49976    45177.971    45177.971   -224.45813   -224.45813 
Loop time of 114.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.755 ns/day, 31.786 hours/ns, 8.739 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    | 113.63     | 113.63     | 113.63     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081755   | 0.081755   | 0.081755   |   0.0 |  0.07
Output  | 0.00013672 | 0.00013672 | 0.00013672 |   0.0 |  0.00
Modify  | 0.63725    | 0.63725    | 0.63725    |   0.0 |  0.56
Other   |            | 0.08452    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8799.00 ave        8799 max        8799 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:      927770.0 ave      927770 max      927770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927770
Ave neighs/atom = 115.97125
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 = 253.108298684086, Press = 1.24017762275902
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58061.454   -58061.454   -58320.459   -58320.459    250.49976    250.49976    45177.971    45177.971   -224.45813   -224.45813 
   32000   -58057.262   -58057.262   -58319.194   -58319.194     253.3307     253.3307    45181.664    45181.664   -487.32163   -487.32163 
Loop time of 117.639 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.734 ns/day, 32.677 hours/ns, 8.501 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    | 116.81     | 116.81     | 116.81     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083776   | 0.083776   | 0.083776   |   0.0 |  0.07
Output  | 0.00014587 | 0.00014587 | 0.00014587 |   0.0 |  0.00
Modify  | 0.65453    | 0.65453    | 0.65453    |   0.0 |  0.56
Other   |            | 0.08672    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8846.00 ave        8846 max        8846 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:      927140.0 ave      927140 max      927140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927140
Ave neighs/atom = 115.89250
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 = 253.087300856793, Press = 1.6629526018286
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58057.262   -58057.262   -58319.194   -58319.194     253.3307     253.3307    45181.664    45181.664   -487.32163   -487.32163 
   33000   -58053.078   -58053.078   -58314.617   -58314.617    252.95093    252.95093    45172.813    45172.813    714.11594    714.11594 
Loop time of 119.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.080 hours/ns, 8.397 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    | 118.26     | 118.26     | 118.26     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082729   | 0.082729   | 0.082729   |   0.0 |  0.07
Output  | 0.00014093 | 0.00014093 | 0.00014093 |   0.0 |  0.00
Modify  | 0.65878    | 0.65878    | 0.65878    |   0.0 |  0.55
Other   |            | 0.08664    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8817.00 ave        8817 max        8817 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:      927462.0 ave      927462 max      927462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927462
Ave neighs/atom = 115.93275
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 = 253.081642312715, Press = 1.91086982482006
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58053.078   -58053.078   -58314.617   -58314.617    252.95093    252.95093    45172.813    45172.813    714.11594    714.11594 
   34000   -58060.339   -58060.339   -58319.494   -58319.494     250.6452     250.6452    45172.161    45172.161    500.35789    500.35789 
Loop time of 118.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.872 hours/ns, 8.450 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    | 117.51     | 117.51     | 117.51     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082686   | 0.082686   | 0.082686   |   0.0 |  0.07
Output  | 0.00013854 | 0.00013854 | 0.00013854 |   0.0 |  0.00
Modify  | 0.65699    | 0.65699    | 0.65699    |   0.0 |  0.56
Other   |            | 0.08664    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8797.00 ave        8797 max        8797 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:      927406.0 ave      927406 max      927406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927406
Ave neighs/atom = 115.92575
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 = 253.109864618258, Press = 0.58025108365955
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58060.339   -58060.339   -58319.494   -58319.494     250.6452     250.6452    45172.161    45172.161    500.35789    500.35789 
   35000   -58056.269   -58056.269   -58320.639   -58320.639    255.68842    255.68842    45198.727    45198.727   -2248.7941   -2248.7941 
Loop time of 115.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.746 ns/day, 32.171 hours/ns, 8.635 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.99     | 114.99     | 114.99     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084292   | 0.084292   | 0.084292   |   0.0 |  0.07
Output  | 0.00013555 | 0.00013555 | 0.00013555 |   0.0 |  0.00
Modify  | 0.64745    | 0.64745    | 0.64745    |   0.0 |  0.56
Other   |            | 0.08772    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8850.00 ave        8850 max        8850 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:      927916.0 ave      927916 max      927916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927916
Ave neighs/atom = 115.98950
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 = 253.148297881158, Press = 1.23826877704554
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58056.269   -58056.269   -58320.639   -58320.639    255.68842    255.68842    45198.727    45198.727   -2248.7941   -2248.7941 
   36000   -58053.697   -58053.697   -58318.585   -58318.585    256.19008    256.19008    45162.744    45162.744     1440.365     1440.365 
Loop time of 119.062 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.073 hours/ns, 8.399 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    | 118.23     | 118.23     | 118.23     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082638   | 0.082638   | 0.082638   |   0.0 |  0.07
Output  | 0.00013559 | 0.00013559 | 0.00013559 |   0.0 |  0.00
Modify  | 0.65913    | 0.65913    | 0.65913    |   0.0 |  0.55
Other   |            | 0.08664    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8818.00 ave        8818 max        8818 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:      926512.0 ave      926512 max      926512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926512
Ave neighs/atom = 115.81400
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 = 253.163380139966, Press = 2.82077031320521
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58053.697   -58053.697   -58318.585   -58318.585    256.19008    256.19008    45162.744    45162.744     1440.365     1440.365 
   37000   -58059.334   -58059.334   -58318.533   -58318.533    250.68781    250.68781    45165.927    45165.927    1128.6565    1128.6565 
Loop time of 117.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.737 ns/day, 32.578 hours/ns, 8.526 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    | 116.46     | 116.46     | 116.46     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083274   | 0.083274   | 0.083274   |   0.0 |  0.07
Output  | 0.00013976 | 0.00013976 | 0.00013976 |   0.0 |  0.00
Modify  | 0.65247    | 0.65247    | 0.65247    |   0.0 |  0.56
Other   |            | 0.08712    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8797.00 ave        8797 max        8797 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:      927960.0 ave      927960 max      927960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927960
Ave neighs/atom = 115.99500
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 = 253.152624301146, Press = -0.604386741241067
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58059.334   -58059.334   -58318.533   -58318.533    250.68781    250.68781    45165.927    45165.927    1128.6565    1128.6565 
   38000   -58060.398   -58060.398   -58320.249   -58320.249    251.31753    251.31753     45201.35     45201.35   -2753.3863   -2753.3863 
Loop time of 116.247 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.291 hours/ns, 8.602 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    | 115.43     | 115.43     | 115.43     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084201   | 0.084201   | 0.084201   |   0.0 |  0.07
Output  | 0.0001373  | 0.0001373  | 0.0001373  |   0.0 |  0.00
Modify  | 0.64913    | 0.64913    | 0.64913    |   0.0 |  0.56
Other   |            | 0.08753    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8857.00 ave        8857 max        8857 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:      927970.0 ave      927970 max      927970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927970
Ave neighs/atom = 115.99625
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 = 253.139680365301, Press = 1.37985876397928
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58060.398   -58060.398   -58320.249   -58320.249    251.31753    251.31753     45201.35     45201.35   -2753.3863   -2753.3863 
   39000   -58058.662   -58058.662   -58323.755   -58323.755    256.38804    256.38804    45162.516    45162.516    1546.1627    1546.1627 
Loop time of 119.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.723 ns/day, 33.211 hours/ns, 8.364 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    | 118.73     | 118.73     | 118.73     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082782   | 0.082782   | 0.082782   |   0.0 |  0.07
Output  | 0.00013796 | 0.00013796 | 0.00013796 |   0.0 |  0.00
Modify  | 0.66111    | 0.66111    | 0.66111    |   0.0 |  0.55
Other   |            | 0.08655    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8813.00 ave        8813 max        8813 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:      925946.0 ave      925946 max      925946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925946
Ave neighs/atom = 115.74325
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 = 253.098708849568, Press = 2.0826475473224
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58058.662   -58058.662   -58323.755   -58323.755    256.38804    256.38804    45162.516    45162.516    1546.1627    1546.1627 
   40000    -58061.29    -58061.29    -58319.34    -58319.34    249.57596    249.57596    45172.873    45172.873    142.78587    142.78587 
Loop time of 119.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.724 ns/day, 33.134 hours/ns, 8.384 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    | 118.45     | 118.45     | 118.45     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082807   | 0.082807   | 0.082807   |   0.0 |  0.07
Output  | 0.00013612 | 0.00013612 | 0.00013612 |   0.0 |  0.00
Modify  | 0.65898    | 0.65898    | 0.65898    |   0.0 |  0.55
Other   |            | 0.08659    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8797.00 ave        8797 max        8797 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:      929050.0 ave      929050 max      929050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 929050
Ave neighs/atom = 116.13125
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 = 253.100506954334, Press = 0.384350224322047
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -58061.29    -58061.29    -58319.34    -58319.34    249.57596    249.57596    45172.873    45172.873    142.78587    142.78587 
   41000   -58054.007   -58054.007   -58318.774   -58318.774    256.07286    256.07286    45188.747    45188.747   -1277.4071   -1277.4071 
Loop time of 115.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.749 ns/day, 32.022 hours/ns, 8.675 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    | 114.47     | 114.47     | 114.47     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083182   | 0.083182   | 0.083182   |   0.0 |  0.07
Output  | 0.00013034 | 0.00013034 | 0.00013034 |   0.0 |  0.00
Modify  | 0.64243    | 0.64243    | 0.64243    |   0.0 |  0.56
Other   |            | 0.08576    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      927884.0 ave      927884 max      927884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927884
Ave neighs/atom = 115.98550
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 = 253.131128488006, Press = 0.94803787260717
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58054.007   -58054.007   -58318.774   -58318.774    256.07286    256.07286    45188.747    45188.747   -1277.4071   -1277.4071 
   42000   -58057.399   -58057.399   -58318.747   -58318.747    252.76551    252.76551    45174.909    45174.909    272.76151    272.76151 
Loop time of 109.965 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.786 ns/day, 30.546 hours/ns, 9.094 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    | 109.19     | 109.19     | 109.19     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079979   | 0.079979   | 0.079979   |   0.0 |  0.07
Output  | 0.0001308  | 0.0001308  | 0.0001308  |   0.0 |  0.00
Modify  | 0.6143     | 0.6143     | 0.6143     |   0.0 |  0.56
Other   |            | 0.08169    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8828.00 ave        8828 max        8828 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:      926738.0 ave      926738 max      926738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926738
Ave neighs/atom = 115.84225
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 = 253.138479517694, Press = 1.8549732703045
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58057.399   -58057.399   -58318.747   -58318.747    252.76551    252.76551    45174.909    45174.909    272.76151    272.76151 
   43000   -58055.729   -58055.729   -58318.666   -58318.666    254.30347    254.30347    45158.528    45158.528     2102.903     2102.903 
Loop time of 116.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.745 ns/day, 32.231 hours/ns, 8.618 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.21     | 115.21     | 115.21     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08273    | 0.08273    | 0.08273    |   0.0 |  0.07
Output  | 0.00014834 | 0.00014834 | 0.00014834 |   0.0 |  0.00
Modify  | 0.64682    | 0.64682    | 0.64682    |   0.0 |  0.56
Other   |            | 0.08664    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8778.00 ave        8778 max        8778 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:      927924.0 ave      927924 max      927924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927924
Ave neighs/atom = 115.99050
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 = 253.175657340179, Press = -0.243019194565387
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58055.729   -58055.729   -58318.666   -58318.666    254.30347    254.30347    45158.528    45158.528     2102.903     2102.903 
   44000   -58055.394   -58055.394   -58323.325   -58323.325    259.13255    259.13255    45208.784    45208.784   -3327.0138   -3327.0138 
Loop time of 115.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.747 ns/day, 32.120 hours/ns, 8.648 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    | 114.81     | 114.81     | 114.81     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084701   | 0.084701   | 0.084701   |   0.0 |  0.07
Output  | 0.00014621 | 0.00014621 | 0.00014621 |   0.0 |  0.00
Modify  | 0.6448     | 0.6448     | 0.6448     |   0.0 |  0.56
Other   |            | 0.08812    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8878.00 ave        8878 max        8878 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:      928698.0 ave      928698 max      928698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928698
Ave neighs/atom = 116.08725
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 = 253.171032624286, Press = 0.434187781142944
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58055.394   -58055.394   -58323.325   -58323.325    259.13255    259.13255    45208.784    45208.784   -3327.0138   -3327.0138 
   45000   -58062.224   -58062.224   -58321.559   -58321.559    250.81929    250.81929    45168.976    45168.976    650.10686    650.10686 
Loop time of 119.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.076 hours/ns, 8.398 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    | 118.24     | 118.24     | 118.24     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082585   | 0.082585   | 0.082585   |   0.0 |  0.07
Output  | 0.00013648 | 0.00013648 | 0.00013648 |   0.0 |  0.00
Modify  | 0.65915    | 0.65915    | 0.65915    |   0.0 |  0.55
Other   |            | 0.08665    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8815.00 ave        8815 max        8815 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:      926556.0 ave      926556 max      926556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926556
Ave neighs/atom = 115.81950
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 = 253.173593575261, Press = 2.29579349902848
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -58062.224   -58062.224   -58321.559   -58321.559    250.81929    250.81929    45168.976    45168.976    650.10686    650.10686 
   46000   -58058.545   -58058.545   -58324.108   -58324.108    256.84289    256.84289    45165.747    45165.747    1513.2493    1513.2493 
Loop time of 115.599 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.747 ns/day, 32.111 hours/ns, 8.651 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.78     | 114.78     | 114.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084004   | 0.084004   | 0.084004   |   0.0 |  0.07
Output  | 0.00013598 | 0.00013598 | 0.00013598 |   0.0 |  0.00
Modify  | 0.64498    | 0.64498    | 0.64498    |   0.0 |  0.56
Other   |            | 0.08818    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8837.00 ave        8837 max        8837 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:      928904.0 ave      928904 max      928904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928904
Ave neighs/atom = 116.11300
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 = 253.187384457467, Press = 0.454235952249088
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -58058.545   -58058.545   -58324.108   -58324.108    256.84289    256.84289    45165.747    45165.747    1513.2493    1513.2493 
   47000   -58060.317   -58060.317   -58320.643   -58320.643    251.77829    251.77829    45183.241    45183.241   -527.34078   -527.34078 
Loop time of 117.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.737 ns/day, 32.550 hours/ns, 8.534 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    | 116.36     | 116.36     | 116.36     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083233   | 0.083233   | 0.083233   |   0.0 |  0.07
Output  | 0.00013558 | 0.00013558 | 0.00013558 |   0.0 |  0.00
Modify  | 0.65167    | 0.65167    | 0.65167    |   0.0 |  0.56
Other   |            | 0.0867     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8802.00 ave        8802 max        8802 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:      928730.0 ave      928730 max      928730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928730
Ave neighs/atom = 116.09125
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 = 253.204253437819, Press = 0.762871440948049
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -58060.317   -58060.317   -58320.643   -58320.643    251.77829    251.77829    45183.241    45183.241   -527.34078   -527.34078 
   48000   -58055.541   -58055.541   -58317.373   -58317.373    253.23471    253.23471    45177.712    45177.712    -32.88285    -32.88285 
Loop time of 116.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.320 hours/ns, 8.595 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    | 115.53     | 115.53     | 115.53     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08326    | 0.08326    | 0.08326    |   0.0 |  0.07
Output  | 0.00015023 | 0.00015023 | 0.00015023 |   0.0 |  0.00
Modify  | 0.6486     | 0.6486     | 0.6486     |   0.0 |  0.56
Other   |            | 0.0877     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8816.00 ave        8816 max        8816 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:      927758.0 ave      927758 max      927758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927758
Ave neighs/atom = 115.96975
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 = 253.230631450928, Press = 1.12959782068302
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -58055.541   -58055.541   -58317.373   -58317.373    253.23471    253.23471    45177.712    45177.712    -32.88285    -32.88285 
   49000   -58054.419   -58054.419   -58315.792   -58315.792    252.79053    252.79053    45169.564    45169.564    920.31606    920.31606 
Loop time of 110.266 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.784 ns/day, 30.630 hours/ns, 9.069 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    | 109.49     | 109.49     | 109.49     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080322   | 0.080322   | 0.080322   |   0.0 |  0.07
Output  | 0.00013036 | 0.00013036 | 0.00013036 |   0.0 |  0.00
Modify  | 0.61625    | 0.61625    | 0.61625    |   0.0 |  0.56
Other   |            | 0.08225    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8865.00 ave        8865 max        8865 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:      927228.0 ave      927228 max      927228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927228
Ave neighs/atom = 115.90350
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 = 253.235419676406, Press = 0.620812047694119
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -58054.419   -58054.419   -58315.792   -58315.792    252.79053    252.79053    45169.564    45169.564    920.31606    920.31606 
   50000   -58063.031   -58063.031   -58320.663   -58320.663    249.17248    249.17248    45201.646    45201.646   -2651.8867   -2651.8867 
Loop time of 112.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.766 ns/day, 31.334 hours/ns, 8.865 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    | 112        | 112        | 112        |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082702   | 0.082702   | 0.082702   |   0.0 |  0.07
Output  | 0.00013133 | 0.00013133 | 0.00013133 |   0.0 |  0.00
Modify  | 0.63195    | 0.63195    | 0.63195    |   0.0 |  0.56
Other   |            | 0.08614    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8809.00 ave        8809 max        8809 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:      927674.0 ave      927674 max      927674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927674
Ave neighs/atom = 115.95925
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 = 253.222451881923, Press = 0.241197627641313
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -58063.031   -58063.031   -58320.663   -58320.663    249.17248    249.17248    45201.646    45201.646   -2651.8867   -2651.8867 
   51000    -58057.59    -58057.59   -58318.127   -58318.127    251.98107    251.98107    45171.509    45171.509    552.67301    552.67301 
Loop time of 117.101 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.738 ns/day, 32.528 hours/ns, 8.540 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    | 116.28     | 116.28     | 116.28     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082151   | 0.082151   | 0.082151   |   0.0 |  0.07
Output  | 0.00014527 | 0.00014527 | 0.00014527 |   0.0 |  0.00
Modify  | 0.64974    | 0.64974    | 0.64974    |   0.0 |  0.55
Other   |            | 0.08615    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8804.00 ave        8804 max        8804 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:      926864.0 ave      926864 max      926864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926864
Ave neighs/atom = 115.85800
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 = 253.211059334895, Press = 2.54185314508961
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -58057.59    -58057.59   -58318.127   -58318.127    251.98107    251.98107    45171.509    45171.509    552.67301    552.67301 
   52000    -58066.21    -58066.21   -58321.543   -58321.543    246.94868    246.94868    45150.588    45150.588    2688.1962    2688.1962 
Loop time of 104.334 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.828 ns/day, 28.982 hours/ns, 9.585 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    | 103.59     | 103.59     | 103.59     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078211   | 0.078211   | 0.078211   |   0.0 |  0.07
Output  | 0.00014783 | 0.00014783 | 0.00014783 |   0.0 |  0.00
Modify  | 0.58649    | 0.58649    | 0.58649    |   0.0 |  0.56
Other   |            | 0.07941    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8843.00 ave        8843 max        8843 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:      927632.0 ave      927632 max      927632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927632
Ave neighs/atom = 115.95400
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45176.9074977453

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0