# 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 3.56571938097477*${_u_distance}
variable latticeconst_converted equal 3.56571938097477*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571938097477
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194)
  create_atoms CPU = 0.002 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_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 45335.8209841381    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*1*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8209841381*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8209841381 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_408791041969_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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58661.777   -58661.777   -58985.559   -58985.559       313.15       313.15    45335.821    45335.821    7628.2358    7628.2358 
    1000   -58307.533   -58307.533   -58637.961   -58637.961    319.57799    319.57799    45607.292    45607.292   -2309.9073   -2309.9073 
Loop time of 104.429 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.827 ns/day, 29.008 hours/ns, 9.576 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    | 103.62     | 103.62     | 103.62     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081295   | 0.081295   | 0.081295   |   0.0 |  0.08
Output  | 0.0003257  | 0.0003257  | 0.0003257  |   0.0 |  0.00
Modify  | 0.63659    | 0.63659    | 0.63659    |   0.0 |  0.61
Other   |            | 0.09232    |            |       |  0.09

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:      784000.0 ave      784000 max      784000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784000
Ave neighs/atom = 98.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58307.533   -58307.533   -58637.961   -58637.961    319.57799    319.57799    45607.292    45607.292   -2309.9073   -2309.9073 
    2000   -58340.801   -58340.801     -58649.7     -58649.7    298.75578    298.75578     45572.43     45572.43    -101.2055    -101.2055 
Loop time of 93.9422 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.920 ns/day, 26.095 hours/ns, 10.645 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    | 93.184     | 93.184     | 93.184     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076441   | 0.076441   | 0.076441   |   0.0 |  0.08
Output  | 0.00018084 | 0.00018084 | 0.00018084 |   0.0 |  0.00
Modify  | 0.59775    | 0.59775    | 0.59775    |   0.0 |  0.64
Other   |            | 0.08421    |            |       |  0.09

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:      733042.0 ave      733042 max      733042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733042
Ave neighs/atom = 91.630250
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58340.801   -58340.801     -58649.7     -58649.7    298.75578    298.75578     45572.43     45572.43    -101.2055    -101.2055 
    3000   -58327.088   -58327.088    -58662.03    -58662.03    323.94345    323.94345    45562.003    45562.003    1081.6411    1081.6411 
Loop time of 100.673 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.858 ns/day, 27.965 hours/ns, 9.933 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    | 99.858     | 99.858     | 99.858     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080766   | 0.080766   | 0.080766   |   0.0 |  0.08
Output  | 0.00019157 | 0.00019157 | 0.00019157 |   0.0 |  0.00
Modify  | 0.64248    | 0.64248    | 0.64248    |   0.0 |  0.64
Other   |            | 0.09139    |            |       |  0.09

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:      734204.0 ave      734204 max      734204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734204
Ave neighs/atom = 91.775500
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58327.088   -58327.088    -58662.03    -58662.03    323.94345    323.94345    45562.003    45562.003    1081.6411    1081.6411 
    4000   -58329.881   -58329.881   -58649.161   -58649.161    308.79503    308.79503    45589.026    45589.026   -1356.4379   -1356.4379 
Loop time of 101.178 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.854 ns/day, 28.105 hours/ns, 9.884 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    | 100.36     | 100.36     | 100.36     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080732   | 0.080732   | 0.080732   |   0.0 |  0.08
Output  | 0.00018678 | 0.00018678 | 0.00018678 |   0.0 |  0.00
Modify  | 0.64185    | 0.64185    | 0.64185    |   0.0 |  0.63
Other   |            | 0.09059    |            |       |  0.09

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:      734492.0 ave      734492 max      734492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734492
Ave neighs/atom = 91.811500
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58329.881   -58329.881   -58649.161   -58649.161    308.79503    308.79503    45589.026    45589.026   -1356.4379   -1356.4379 
    5000   -58335.036   -58335.036   -58653.392   -58653.392    307.90282    307.90282    45556.732    45556.732    1277.5984    1277.5984 
Loop time of 101.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.855 ns/day, 28.080 hours/ns, 9.892 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    | 100.28     | 100.28     | 100.28     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080718   | 0.080718   | 0.080718   |   0.0 |  0.08
Output  | 0.00014907 | 0.00014907 | 0.00014907 |   0.0 |  0.00
Modify  | 0.64274    | 0.64274    | 0.64274    |   0.0 |  0.64
Other   |            | 0.09058    |            |       |  0.09

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:      733280.0 ave      733280 max      733280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733280
Ave neighs/atom = 91.660000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.309479740076, Press = 695.475548761986
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58335.036   -58335.036   -58653.392   -58653.392    307.90282    307.90282    45556.732    45556.732    1277.5984    1277.5984 
    6000   -58324.983   -58324.983   -58661.581   -58661.581     325.5456     325.5456    45557.886    45557.886    1559.9027    1559.9027 
Loop time of 102.602 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.842 ns/day, 28.501 hours/ns, 9.746 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    | 101.77     | 101.77     | 101.77     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080658   | 0.080658   | 0.080658   |   0.0 |  0.08
Output  | 0.00015231 | 0.00015231 | 0.00015231 |   0.0 |  0.00
Modify  | 0.66417    | 0.66417    | 0.66417    |   0.0 |  0.65
Other   |            | 0.09039    |            |       |  0.09

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:      734886.0 ave      734886 max      734886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734886
Ave neighs/atom = 91.860750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.747531777269, Press = -84.7369728288929
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58324.983   -58324.983   -58661.581   -58661.581     325.5456     325.5456    45557.886    45557.886    1559.9027    1559.9027 
    7000   -58336.619   -58336.619   -58652.215   -58652.215    305.23296    305.23296    45606.188    45606.188   -3360.3193   -3360.3193 
Loop time of 106.475 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.811 ns/day, 29.576 hours/ns, 9.392 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    | 105.59     | 105.59     | 105.59     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083098   | 0.083098   | 0.083098   |   0.0 |  0.08
Output  | 0.00026393 | 0.00026393 | 0.00026393 |   0.0 |  0.00
Modify  | 0.69552    | 0.69552    | 0.69552    |   0.0 |  0.65
Other   |            | 0.1025     |            |       |  0.10

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:      734768.0 ave      734768 max      734768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734768
Ave neighs/atom = 91.846000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.955940315377, Press = 17.9784783765668
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58336.619   -58336.619   -58652.215   -58652.215    305.23296    305.23296    45606.188    45606.188   -3360.3193   -3360.3193 
    8000   -58326.482   -58326.482   -58647.981   -58647.981    310.94261    310.94261    45558.002    45558.002    1462.2518    1462.2518 
Loop time of 99.1059 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.872 ns/day, 27.529 hours/ns, 10.090 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    | 98.291     | 98.291     | 98.291     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080615   | 0.080615   | 0.080615   |   0.0 |  0.08
Output  | 0.00017848 | 0.00017848 | 0.00017848 |   0.0 |  0.00
Modify  | 0.64409    | 0.64409    | 0.64409    |   0.0 |  0.65
Other   |            | 0.08982    |            |       |  0.09

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:      732816.0 ave      732816 max      732816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732816
Ave neighs/atom = 91.602000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.085720824965, Press = 9.81722714630118
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58326.482   -58326.482   -58647.981   -58647.981    310.94261    310.94261    45558.002    45558.002    1462.2518    1462.2518 
    9000   -58332.633   -58332.633   -58653.446   -58653.446    310.27882    310.27882    45578.872    45578.872   -610.02779   -610.02779 
Loop time of 107.753 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.802 ns/day, 29.931 hours/ns, 9.281 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    | 106.88     | 106.88     | 106.88     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084489   | 0.084489   | 0.084489   |   0.0 |  0.08
Output  | 0.0002442  | 0.0002442  | 0.0002442  |   0.0 |  0.00
Modify  | 0.69426    | 0.69426    | 0.69426    |   0.0 |  0.64
Other   |            | 0.09428    |            |       |  0.09

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:      734918.0 ave      734918 max      734918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734918
Ave neighs/atom = 91.864750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.008416175772, Press = -4.63937290590436
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58332.633   -58332.633   -58653.446   -58653.446    310.27882    310.27882    45578.872    45578.872   -610.02779   -610.02779 
   10000   -58333.928   -58333.928   -58658.319   -58658.319      313.739      313.739    45580.973    45580.973   -1133.7576   -1133.7576 
Loop time of 103.459 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.835 ns/day, 28.739 hours/ns, 9.666 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.59     | 102.59     | 102.59     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082724   | 0.082724   | 0.082724   |   0.0 |  0.08
Output  | 0.00016186 | 0.00016186 | 0.00016186 |   0.0 |  0.00
Modify  | 0.68122    | 0.68122    | 0.68122    |   0.0 |  0.66
Other   |            | 0.1041     |            |       |  0.10

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:      734194.0 ave      734194 max      734194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734194
Ave neighs/atom = 91.774250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.116226600596, Press = 9.12632633745883
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58333.928   -58333.928   -58658.319   -58658.319      313.739      313.739    45580.973    45580.973   -1133.7576   -1133.7576 
   11000   -58326.667   -58326.667   -58647.579   -58647.579    310.37386    310.37386    45540.846    45540.846    3325.9308    3325.9308 
Loop time of 104.205 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.829 ns/day, 28.946 hours/ns, 9.596 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    | 103.33     | 103.33     | 103.33     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083413   | 0.083413   | 0.083413   |   0.0 |  0.08
Output  | 0.00026441 | 0.00026441 | 0.00026441 |   0.0 |  0.00
Modify  | 0.68723    | 0.68723    | 0.68723    |   0.0 |  0.66
Other   |            | 0.1046     |            |       |  0.10

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:      733874.0 ave      733874 max      733874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733874
Ave neighs/atom = 91.734250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.979604017488, Press = -0.475236699477028
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58326.667   -58326.667   -58647.579   -58647.579    310.37386    310.37386    45540.846    45540.846    3325.9308    3325.9308 
   12000   -58336.535   -58336.535   -58659.903   -58659.903    312.74953    312.74953    45611.018    45611.018    -3723.993    -3723.993 
Loop time of 89.5977 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.888 hours/ns, 11.161 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    | 88.852     | 88.852     | 88.852     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074806   | 0.074806   | 0.074806   |   0.0 |  0.08
Output  | 0.00017574 | 0.00017574 | 0.00017574 |   0.0 |  0.00
Modify  | 0.58628    | 0.58628    | 0.58628    |   0.0 |  0.65
Other   |            | 0.08472    |            |       |  0.09

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:      735392.0 ave      735392 max      735392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735392
Ave neighs/atom = 91.924000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.96384790976, Press = -7.97999300582482
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58336.535   -58336.535   -58659.903   -58659.903    312.74953    312.74953    45611.018    45611.018    -3723.993    -3723.993 
   13000   -58329.032   -58329.032   -58651.908   -58651.908    312.27426    312.27426    45570.158    45570.158    379.95552    379.95552 
Loop time of 89.3838 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.967 ns/day, 24.829 hours/ns, 11.188 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    | 88.637     | 88.637     | 88.637     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075068   | 0.075068   | 0.075068   |   0.0 |  0.08
Output  | 0.00014355 | 0.00014355 | 0.00014355 |   0.0 |  0.00
Modify  | 0.58693    | 0.58693    | 0.58693    |   0.0 |  0.66
Other   |            | 0.08476    |            |       |  0.09

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:      732796.0 ave      732796 max      732796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732796
Ave neighs/atom = 91.599500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.851489303186, Press = 9.59112859723768
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58329.032   -58329.032   -58651.908   -58651.908    312.27426    312.27426    45570.158    45570.158    379.95552    379.95552 
   14000   -58339.053   -58339.053   -58653.132   -58653.132    303.76585    303.76585    45564.872    45564.872    719.02262    719.02262 
Loop time of 89.5338 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.870 hours/ns, 11.169 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    | 88.787     | 88.787     | 88.787     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075456   | 0.075456   | 0.075456   |   0.0 |  0.08
Output  | 0.0001326  | 0.0001326  | 0.0001326  |   0.0 |  0.00
Modify  | 0.58668    | 0.58668    | 0.58668    |   0.0 |  0.66
Other   |            | 0.08439    |            |       |  0.09

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:      734226.0 ave      734226 max      734226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734226
Ave neighs/atom = 91.778250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.810478705815, Press = -1.11953076054104
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58339.053   -58339.053   -58653.132   -58653.132    303.76585    303.76585    45564.872    45564.872    719.02262    719.02262 
   15000   -58329.313   -58329.313   -58656.608   -58656.608    316.54746    316.54746    45585.776    45585.776   -1139.4323   -1139.4323 
Loop time of 89.4503 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.966 ns/day, 24.847 hours/ns, 11.179 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    | 88.703     | 88.703     | 88.703     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075291   | 0.075291   | 0.075291   |   0.0 |  0.08
Output  | 0.00013284 | 0.00013284 | 0.00013284 |   0.0 |  0.00
Modify  | 0.58713    | 0.58713    | 0.58713    |   0.0 |  0.66
Other   |            | 0.08469    |            |       |  0.09

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:      734354.0 ave      734354 max      734354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734354
Ave neighs/atom = 91.794250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.748564120829, Press = 1.73809615444248
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58329.313   -58329.313   -58656.608   -58656.608    316.54746    316.54746    45585.776    45585.776   -1139.4323   -1139.4323 
   16000   -58334.039   -58334.039   -58660.026   -58660.026    315.28227    315.28227    45553.922    45553.922    1594.2146    1594.2146 
Loop time of 102.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.843 ns/day, 28.469 hours/ns, 9.757 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    | 101.65     | 101.65     | 101.65     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081184   | 0.081184   | 0.081184   |   0.0 |  0.08
Output  | 0.00015046 | 0.00015046 | 0.00015046 |   0.0 |  0.00
Modify  | 0.66362    | 0.66362    | 0.66362    |   0.0 |  0.65
Other   |            | 0.09078    |            |       |  0.09

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:      733694.0 ave      733694 max      733694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733694
Ave neighs/atom = 91.711750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.798777507562, Press = 3.3634689162346
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58334.039   -58334.039   -58660.026   -58660.026    315.28227    315.28227    45553.922    45553.922    1594.2146    1594.2146 
   17000   -58328.637   -58328.637   -58654.787   -58654.787    315.44022    315.44022    45584.535    45584.535   -986.42451   -986.42451 
Loop time of 104.384 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.828 ns/day, 28.996 hours/ns, 9.580 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    | 103.53     | 103.53     | 103.53     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081715   | 0.081715   | 0.081715   |   0.0 |  0.08
Output  | 0.00013861 | 0.00013861 | 0.00013861 |   0.0 |  0.00
Modify  | 0.677      | 0.677      | 0.677      |   0.0 |  0.65
Other   |            | 0.09161    |            |       |  0.09

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:      735004.0 ave      735004 max      735004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735004
Ave neighs/atom = 91.875500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.941425557043, Press = -6.96083673151553
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58328.637   -58328.637   -58654.787   -58654.787    315.44022    315.44022    45584.535    45584.535   -986.42451   -986.42451 
   18000   -58332.188   -58332.188   -58656.447   -58656.447      313.611      313.611    45596.071    45596.071   -2148.5158   -2148.5158 
Loop time of 104.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.829 ns/day, 28.939 hours/ns, 9.599 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    | 103.33     | 103.33     | 103.33     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081483   | 0.081483   | 0.081483   |   0.0 |  0.08
Output  | 0.00012545 | 0.00012545 | 0.00012545 |   0.0 |  0.00
Modify  | 0.67647    | 0.67647    | 0.67647    |   0.0 |  0.65
Other   |            | 0.09194    |            |       |  0.09

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:      733714.0 ave      733714 max      733714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733714
Ave neighs/atom = 91.714250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.940972647075, Press = 6.67977721497705
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58332.188   -58332.188   -58656.447   -58656.447      313.611      313.611    45596.071    45596.071   -2148.5158   -2148.5158 
   19000   -58326.849   -58326.849   -58655.297   -58655.297    317.66244    317.66244    45547.522    45547.522    2640.5562    2640.5562 
Loop time of 104.164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.829 ns/day, 28.935 hours/ns, 9.600 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    | 103.32     | 103.32     | 103.32     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081624   | 0.081624   | 0.081624   |   0.0 |  0.08
Output  | 0.00014973 | 0.00014973 | 0.00014973 |   0.0 |  0.00
Modify  | 0.67511    | 0.67511    | 0.67511    |   0.0 |  0.65
Other   |            | 0.09199    |            |       |  0.09

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:      733500.0 ave      733500 max      733500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733500
Ave neighs/atom = 91.687500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.936474445364, Press = 0.70283538193242
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58326.849   -58326.849   -58655.297   -58655.297    317.66244    317.66244    45547.522    45547.522    2640.5562    2640.5562 
   20000    -58334.93    -58334.93    -58656.35    -58656.35    310.86488    310.86488    45579.085    45579.085   -663.39657   -663.39657 
Loop time of 92.3973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.935 ns/day, 25.666 hours/ns, 10.823 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    | 91.631     | 91.631     | 91.631     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07629    | 0.07629    | 0.07629    |   0.0 |  0.08
Output  | 0.00014484 | 0.00014484 | 0.00014484 |   0.0 |  0.00
Modify  | 0.60441    | 0.60441    | 0.60441    |   0.0 |  0.65
Other   |            | 0.08592    |            |       |  0.09

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:      735176.0 ave      735176 max      735176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735176
Ave neighs/atom = 91.897000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.874378383181, Press = -0.514594886345796
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58334.93    -58334.93    -58656.35    -58656.35    310.86488    310.86488    45579.085    45579.085   -663.39657   -663.39657 
   21000    -58329.39    -58329.39   -58654.824   -58654.824    314.74813    314.74813    45573.553    45573.553    104.15605    104.15605 
Loop time of 89.3615 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.967 ns/day, 24.823 hours/ns, 11.191 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    | 88.615     | 88.615     | 88.615     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075061   | 0.075061   | 0.075061   |   0.0 |  0.08
Output  | 0.00014263 | 0.00014263 | 0.00014263 |   0.0 |  0.00
Modify  | 0.58648    | 0.58648    | 0.58648    |   0.0 |  0.66
Other   |            | 0.08437    |            |       |  0.09

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:      734054.0 ave      734054 max      734054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734054
Ave neighs/atom = 91.756750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.83711752338, Press = 1.90742249086137
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58329.39    -58329.39   -58654.824   -58654.824    314.74813    314.74813    45573.553    45573.553    104.15605    104.15605 
   22000   -58341.393   -58341.393   -58662.498   -58662.498    310.56077    310.56077    45560.413    45560.413    830.93389    830.93389 
Loop time of 89.413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.966 ns/day, 24.837 hours/ns, 11.184 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    | 88.666     | 88.666     | 88.666     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075002   | 0.075002   | 0.075002   |   0.0 |  0.08
Output  | 0.00014267 | 0.00014267 | 0.00014267 |   0.0 |  0.00
Modify  | 0.58714    | 0.58714    | 0.58714    |   0.0 |  0.66
Other   |            | 0.08423    |            |       |  0.09

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:      734316.0 ave      734316 max      734316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734316
Ave neighs/atom = 91.789500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.776011436903, Press = 0.00111786995373491
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58341.393   -58341.393   -58662.498   -58662.498    310.56077    310.56077    45560.413    45560.413    830.93389    830.93389 
   23000   -58331.174   -58331.174   -58653.601   -58653.601     311.8396     311.8396    45592.438    45592.438   -1583.9995   -1583.9995 
Loop time of 95.1463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.908 ns/day, 26.430 hours/ns, 10.510 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    | 94.351     | 94.351     | 94.351     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079634   | 0.079634   | 0.079634   |   0.0 |  0.08
Output  | 0.00013713 | 0.00013713 | 0.00013713 |   0.0 |  0.00
Modify  | 0.62464    | 0.62464    | 0.62464    |   0.0 |  0.66
Other   |            | 0.09097    |            |       |  0.10

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:      734384.0 ave      734384 max      734384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734384
Ave neighs/atom = 91.798000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.765994262898, Press = -0.384878760462994
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58331.174   -58331.174   -58653.601   -58653.601     311.8396     311.8396    45592.438    45592.438   -1583.9995   -1583.9995 
   24000   -58330.728   -58330.728   -58653.777   -58653.777    312.44082    312.44082    45560.945    45560.945     1302.105     1302.105 
Loop time of 95.7415 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.902 ns/day, 26.595 hours/ns, 10.445 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    | 94.934     | 94.934     | 94.934     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080997   | 0.080997   | 0.080997   |   0.0 |  0.08
Output  | 0.00014281 | 0.00014281 | 0.00014281 |   0.0 |  0.00
Modify  | 0.6316     | 0.6316     | 0.6316     |   0.0 |  0.66
Other   |            | 0.09438    |            |       |  0.10

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:      733422.0 ave      733422 max      733422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733422
Ave neighs/atom = 91.677750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.743348772578, Press = 3.91048963201856
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58330.728   -58330.728   -58653.777   -58653.777    312.44082    312.44082    45560.945    45560.945     1302.105     1302.105 
   25000   -58331.144   -58331.144   -58654.203   -58654.203    312.45081    312.45081    45560.385    45560.385    1409.6959    1409.6959 
Loop time of 99.383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 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    | 98.557     | 98.557     | 98.557     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081619   | 0.081619   | 0.081619   |   0.0 |  0.08
Output  | 0.00012868 | 0.00012868 | 0.00012868 |   0.0 |  0.00
Modify  | 0.65102    | 0.65102    | 0.65102    |   0.0 |  0.66
Other   |            | 0.09292    |            |       |  0.09

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:      734612.0 ave      734612 max      734612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734612
Ave neighs/atom = 91.826500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.79593524139, Press = -3.01385742734984
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58331.144   -58331.144   -58654.203   -58654.203    312.45081    312.45081    45560.385    45560.385    1409.6959    1409.6959 
   26000    -58324.71    -58324.71   -58651.619   -58651.619    316.17487    316.17487     45610.47     45610.47   -3355.2067   -3355.2067 
Loop time of 98.8791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.874 ns/day, 27.466 hours/ns, 10.113 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    | 98.05      | 98.05      | 98.05      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082034   | 0.082034   | 0.082034   |   0.0 |  0.08
Output  | 0.00019137 | 0.00019137 | 0.00019137 |   0.0 |  0.00
Modify  | 0.65225    | 0.65225    | 0.65225    |   0.0 |  0.66
Other   |            | 0.09411    |            |       |  0.10

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:      734624.0 ave      734624 max      734624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734624
Ave neighs/atom = 91.828000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.85193245234, Press = 1.64441500339006
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -58324.71    -58324.71   -58651.619   -58651.619    316.17487    316.17487     45610.47     45610.47   -3355.2067   -3355.2067 
   27000   -58334.243   -58334.243   -58658.858   -58658.858    313.95586    313.95586    45551.683    45551.683    2044.2041    2044.2041 
Loop time of 99.7079 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.867 ns/day, 27.697 hours/ns, 10.029 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    | 98.874     | 98.874     | 98.874     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082712   | 0.082712   | 0.082712   |   0.0 |  0.08
Output  | 0.000134   | 0.000134   | 0.000134   |   0.0 |  0.00
Modify  | 0.65716    | 0.65716    | 0.65716    |   0.0 |  0.66
Other   |            | 0.09428    |            |       |  0.09

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:      732768.0 ave      732768 max      732768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732768
Ave neighs/atom = 91.596000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.916494548464, Press = 1.57637164533685
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58334.243   -58334.243   -58658.858   -58658.858    313.95586    313.95586    45551.683    45551.683    2044.2041    2044.2041 
   28000   -58333.611   -58333.611   -58652.053   -58652.053    307.98554    307.98554    45572.736    45572.736   -32.691748   -32.691748 
Loop time of 98.8397 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.874 ns/day, 27.455 hours/ns, 10.117 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    | 98.001     | 98.001     | 98.001     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082845   | 0.082845   | 0.082845   |   0.0 |  0.08
Output  | 0.00015481 | 0.00015481 | 0.00015481 |   0.0 |  0.00
Modify  | 0.65479    | 0.65479    | 0.65479    |   0.0 |  0.66
Other   |            | 0.1012     |            |       |  0.10

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:      735016.0 ave      735016 max      735016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735016
Ave neighs/atom = 91.877000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952558075789, Press = -0.577691673309327
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58333.611   -58333.611   -58652.053   -58652.053    307.98554    307.98554    45572.736    45572.736   -32.691748   -32.691748 
   29000   -58328.894   -58328.894   -58652.578   -58652.578    313.05555    313.05555     45579.41     45579.41   -613.78378   -613.78378 
Loop time of 99.1346 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.872 ns/day, 27.537 hours/ns, 10.087 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    | 98.293     | 98.293     | 98.293     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082052   | 0.082052   | 0.082052   |   0.0 |  0.08
Output  | 0.0001438  | 0.0001438  | 0.0001438  |   0.0 |  0.00
Modify  | 0.65668    | 0.65668    | 0.65668    |   0.0 |  0.66
Other   |            | 0.1027     |            |       |  0.10

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:      734258.0 ave      734258 max      734258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734258
Ave neighs/atom = 91.782250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911160941383, Press = 0.656695343802955
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58328.894   -58328.894   -58652.578   -58652.578    313.05555    313.05555     45579.41     45579.41   -613.78378   -613.78378 
   30000   -58338.975   -58338.975   -58658.521   -58658.521     309.0525     309.0525     45558.98     45558.98    1127.3205    1127.3205 
Loop time of 100.567 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.935 hours/ns, 9.944 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    | 99.7       | 99.7       | 99.7       |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083689   | 0.083689   | 0.083689   |   0.0 |  0.08
Output  | 0.00013417 | 0.00013417 | 0.00013417 |   0.0 |  0.00
Modify  | 0.67523    | 0.67523    | 0.67523    |   0.0 |  0.67
Other   |            | 0.1081     |            |       |  0.11

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:      734054.0 ave      734054 max      734054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734054
Ave neighs/atom = 91.756750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.870864559267, Press = 0.64797604622179
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58338.975   -58338.975   -58658.521   -58658.521     309.0525     309.0525     45558.98     45558.98    1127.3205    1127.3205 
   31000   -58332.828   -58332.828   -58655.473   -58655.473    312.04994    312.04994    45585.633    45585.633    -1337.091    -1337.091 
Loop time of 97.6806 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.885 ns/day, 27.134 hours/ns, 10.237 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    | 96.836     | 96.836     | 96.836     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082307   | 0.082307   | 0.082307   |   0.0 |  0.08
Output  | 0.00015774 | 0.00015774 | 0.00015774 |   0.0 |  0.00
Modify  | 0.65261    | 0.65261    | 0.65261    |   0.0 |  0.67
Other   |            | 0.1091     |            |       |  0.11

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:      734792.0 ave      734792 max      734792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734792
Ave neighs/atom = 91.849000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.861904701368, Press = -1.26467568205888
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58332.828   -58332.828   -58655.473   -58655.473    312.04994    312.04994    45585.633    45585.633    -1337.091    -1337.091 
   32000   -58326.882   -58326.882   -58654.857   -58654.857    317.20513    317.20513    45575.895    45575.895   -234.85188   -234.85188 
Loop time of 99.8107 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.725 hours/ns, 10.019 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    | 98.985     | 98.985     | 98.985     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080812   | 0.080812   | 0.080812   |   0.0 |  0.08
Output  | 0.00014168 | 0.00014168 | 0.00014168 |   0.0 |  0.00
Modify  | 0.6535     | 0.6535     | 0.6535     |   0.0 |  0.65
Other   |            | 0.09103    |            |       |  0.09

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:      733880.0 ave      733880 max      733880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733880
Ave neighs/atom = 91.735000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.884679154751, Press = 2.75278488120231
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58326.882   -58326.882   -58654.857   -58654.857    317.20513    317.20513    45575.895    45575.895   -234.85188   -234.85188 
   33000   -58329.529   -58329.529   -58651.247   -58651.247    311.15322    311.15322    45548.723    45548.723    2512.5065    2512.5065 
Loop time of 98.2775 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.879 ns/day, 27.299 hours/ns, 10.175 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    | 97.455     | 97.455     | 97.455     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081528   | 0.081528   | 0.081528   |   0.0 |  0.08
Output  | 0.00017174 | 0.00017174 | 0.00017174 |   0.0 |  0.00
Modify  | 0.64714    | 0.64714    | 0.64714    |   0.0 |  0.66
Other   |            | 0.09401    |            |       |  0.10

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:      733948.0 ave      733948 max      733948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733948
Ave neighs/atom = 91.743500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.917539602961, Press = -1.2961351013235
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58329.529   -58329.529   -58651.247   -58651.247    311.15322    311.15322    45548.723    45548.723    2512.5065    2512.5065 
   34000   -58332.953   -58332.953   -58653.391   -58653.391    309.91561    309.91561    45605.124    45605.124     -3192.51     -3192.51 
Loop time of 97.7348 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.884 ns/day, 27.149 hours/ns, 10.232 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    | 96.923     | 96.923     | 96.923     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081086   | 0.081086   | 0.081086   |   0.0 |  0.08
Output  | 0.00013698 | 0.00013698 | 0.00013698 |   0.0 |  0.00
Modify  | 0.64133    | 0.64133    | 0.64133    |   0.0 |  0.66
Other   |            | 0.08917    |            |       |  0.09

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:      735298.0 ave      735298 max      735298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735298
Ave neighs/atom = 91.912250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.978069006621, Press = -0.52774340787411
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58332.953   -58332.953   -58653.391   -58653.391    309.91561    309.91561    45605.124    45605.124     -3192.51     -3192.51 
   35000     -58328.3     -58328.3   -58655.208   -58655.208    316.17332    316.17332    45560.652    45560.652    1280.0325    1280.0325 
Loop time of 101.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.850 ns/day, 28.239 hours/ns, 9.837 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    | 100.82     | 100.82     | 100.82     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083553   | 0.083553   | 0.083553   |   0.0 |  0.08
Output  | 0.00015132 | 0.00015132 | 0.00015132 |   0.0 |  0.00
Modify  | 0.66906    | 0.66906    | 0.66906    |   0.0 |  0.66
Other   |            | 0.09157    |            |       |  0.09

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:      732720.0 ave      732720 max      732720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 732720
Ave neighs/atom = 91.590000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.997591396188, Press = 1.86629740815034
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000     -58328.3     -58328.3   -58655.208   -58655.208    316.17332    316.17332    45560.652    45560.652    1280.0325    1280.0325 
   36000   -58330.721   -58330.721   -58655.765   -58655.765    314.37079    314.37079    45569.518    45569.518    402.99134    402.99134 
Loop time of 100.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.862 ns/day, 27.855 hours/ns, 9.972 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    | 99.447     | 99.447     | 99.447     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082594   | 0.082594   | 0.082594   |   0.0 |  0.08
Output  | 0.00014156 | 0.00014156 | 0.00014156 |   0.0 |  0.00
Modify  | 0.65879    | 0.65879    | 0.65879    |   0.0 |  0.66
Other   |            | 0.0902     |            |       |  0.09

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:      734686.0 ave      734686 max      734686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734686
Ave neighs/atom = 91.835750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.963065898478, Press = -0.900460709803125
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58330.721   -58330.721   -58655.765   -58655.765    314.37079    314.37079    45569.518    45569.518    402.99134    402.99134 
   37000   -58340.435   -58340.435   -58657.557   -58657.557    306.70801    306.70801    45579.507    45579.507   -846.30432   -846.30432 
Loop time of 100.697 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.858 ns/day, 27.971 hours/ns, 9.931 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    | 99.862     | 99.862     | 99.862     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082914   | 0.082914   | 0.082914   |   0.0 |  0.08
Output  | 0.0001322  | 0.0001322  | 0.0001322  |   0.0 |  0.00
Modify  | 0.66178    | 0.66178    | 0.66178    |   0.0 |  0.66
Other   |            | 0.09066    |            |       |  0.09

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:      734322.0 ave      734322 max      734322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734322
Ave neighs/atom = 91.790250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.949441332549, Press = 0.521689440840363
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58340.435   -58340.435   -58657.557   -58657.557    306.70801    306.70801    45579.507    45579.507   -846.30432   -846.30432 
   38000   -58325.703   -58325.703   -58648.758   -58648.758    312.44669    312.44669    45565.908    45565.908    842.45794    842.45794 
Loop time of 91.2166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.947 ns/day, 25.338 hours/ns, 10.963 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.442     | 90.442     | 90.442     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078078   | 0.078078   | 0.078078   |   0.0 |  0.09
Output  | 0.00015332 | 0.00015332 | 0.00015332 |   0.0 |  0.00
Modify  | 0.60398    | 0.60398    | 0.60398    |   0.0 |  0.66
Other   |            | 0.0921     |            |       |  0.10

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:      733850.0 ave      733850 max      733850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733850
Ave neighs/atom = 91.731250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.921065891782, Press = 0.264794203158825
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58325.703   -58325.703   -58648.758   -58648.758    312.44669    312.44669    45565.908    45565.908    842.45794    842.45794 
   39000   -58329.043   -58329.043   -58654.671   -58654.671    314.93588    314.93588    45582.899    45582.899    -990.7611    -990.7611 
Loop time of 95.3441 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.906 ns/day, 26.484 hours/ns, 10.488 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    | 94.543     | 94.543     | 94.543     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078776   | 0.078776   | 0.078776   |   0.0 |  0.08
Output  | 0.00028304 | 0.00028304 | 0.00028304 |   0.0 |  0.00
Modify  | 0.62759    | 0.62759    | 0.62759    |   0.0 |  0.66
Other   |            | 0.09392    |            |       |  0.10

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:      734636.0 ave      734636 max      734636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734636
Ave neighs/atom = 91.829500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.938105122191, Press = -1.34269471694012
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58329.043   -58329.043   -58654.671   -58654.671    314.93588    314.93588    45582.899    45582.899    -990.7611    -990.7611 
   40000   -58333.392   -58333.392   -58655.873   -58655.873    311.89257    311.89257    45588.614    45588.614   -1523.4518   -1523.4518 
Loop time of 92.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.564 hours/ns, 10.866 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    | 91.265     | 91.265     | 91.265     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077582   | 0.077582   | 0.077582   |   0.0 |  0.08
Output  | 0.00014676 | 0.00014676 | 0.00014676 |   0.0 |  0.00
Modify  | 0.6048     | 0.6048     | 0.6048     |   0.0 |  0.66
Other   |            | 0.08456    |            |       |  0.09

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:      733832.0 ave      733832 max      733832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733832
Ave neighs/atom = 91.729000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.982861509797, Press = 2.56899699222132
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58333.392   -58333.392   -58655.873   -58655.873    311.89257    311.89257    45588.614    45588.614   -1523.4518   -1523.4518 
   41000   -58331.626   -58331.626   -58656.882   -58656.882    314.57604    314.57604    45537.838    45537.838    3442.8296    3442.8296 
Loop time of 98.5566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.877 ns/day, 27.377 hours/ns, 10.146 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    | 97.738     | 97.738     | 97.738     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081923   | 0.081923   | 0.081923   |   0.0 |  0.08
Output  | 0.00014149 | 0.00014149 | 0.00014149 |   0.0 |  0.00
Modify  | 0.64799    | 0.64799    | 0.64799    |   0.0 |  0.66
Other   |            | 0.08895    |            |       |  0.09

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:      733674.0 ave      733674 max      733674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733674
Ave neighs/atom = 91.709250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011557197044, Press = -0.482434485265123
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58331.626   -58331.626   -58656.882   -58656.882    314.57604    314.57604    45537.838    45537.838    3442.8296    3442.8296 
   42000   -58336.704   -58336.704   -58656.712   -58656.712    309.50014    309.50014    45592.354    45592.354   -2097.8868   -2097.8868 
Loop time of 93.0917 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.928 ns/day, 25.859 hours/ns, 10.742 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    | 92.317     | 92.317     | 92.317     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078132   | 0.078132   | 0.078132   |   0.0 |  0.08
Output  | 0.00015609 | 0.00015609 | 0.00015609 |   0.0 |  0.00
Modify  | 0.6099     | 0.6099     | 0.6099     |   0.0 |  0.66
Other   |            | 0.08664    |            |       |  0.09

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:      735528.0 ave      735528 max      735528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735528
Ave neighs/atom = 91.941000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.016474021973, Press = -0.641484503709879
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58336.704   -58336.704   -58656.712   -58656.712    309.50014    309.50014    45592.354    45592.354   -2097.8868   -2097.8868 
   43000   -58328.262   -58328.262     -58652.9     -58652.9    313.97698    313.97698     45573.15     45573.15     246.1547     246.1547 
Loop time of 92.4855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.934 ns/day, 25.690 hours/ns, 10.813 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    | 91.7       | 91.7       | 91.7       |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077856   | 0.077856   | 0.077856   |   0.0 |  0.08
Output  | 0.00013507 | 0.00013507 | 0.00013507 |   0.0 |  0.00
Modify  | 0.61472    | 0.61472    | 0.61472    |   0.0 |  0.66
Other   |            | 0.09294    |            |       |  0.10

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:      733402.0 ave      733402 max      733402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733402
Ave neighs/atom = 91.675250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989632987153, Press = 0.905744475287986
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58328.262   -58328.262     -58652.9     -58652.9    313.97698    313.97698     45573.15     45573.15     246.1547     246.1547 
   44000   -58341.575   -58341.575   -58661.381   -58661.381    309.30445    309.30445    45563.937    45563.937    675.51773    675.51773 
Loop time of 85.7511 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.008 ns/day, 23.820 hours/ns, 11.662 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    | 85.048     | 85.048     | 85.048     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070403   | 0.070403   | 0.070403   |   0.0 |  0.08
Output  | 0.00013652 | 0.00013652 | 0.00013652 |   0.0 |  0.00
Modify  | 0.55666    | 0.55666    | 0.55666    |   0.0 |  0.65
Other   |            | 0.07556    |            |       |  0.09

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:      734242.0 ave      734242 max      734242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734242
Ave neighs/atom = 91.780250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45573.247914349

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0