# 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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   -58723.814   -58723.814   -58985.559   -58985.559       253.15       253.15    45335.821    45335.821    6166.6336    6166.6336 
    1000   -58438.039   -58438.039   -58711.802   -58711.802    264.77369    264.77369    45559.962    45559.962   -2497.9688   -2497.9688 
Loop time of 98.0104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.882 ns/day, 27.225 hours/ns, 10.203 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    | 97.256     | 97.256     | 97.256     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076873   | 0.076873   | 0.076873   |   0.0 |  0.08
Output  | 0.0003527  | 0.0003527  | 0.0003527  |   0.0 |  0.00
Modify  | 0.59343    | 0.59343    | 0.59343    |   0.0 |  0.61
Other   |            | 0.08406    |            |       |  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   -58438.039   -58438.039   -58711.802   -58711.802    264.77369    264.77369    45559.962    45559.962   -2497.9688   -2497.9688 
    2000   -58464.633   -58464.633   -58716.198   -58716.198    243.30478    243.30478    45521.773    45521.773    399.54013    399.54013 
Loop time of 93.2226 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.927 ns/day, 25.895 hours/ns, 10.727 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    | 92.499     | 92.499     | 92.499     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07354    | 0.07354    | 0.07354    |   0.0 |  0.08
Output  | 0.00017458 | 0.00017458 | 0.00017458 |   0.0 |  0.00
Modify  | 0.57604    | 0.57604    | 0.57604    |   0.0 |  0.62
Other   |            | 0.07406    |            |       |  0.08

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 = 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   -58464.633   -58464.633   -58716.198   -58716.198    243.30478    243.30478    45521.773    45521.773    399.54013    399.54013 
    3000   -58453.755   -58453.755   -58713.666   -58713.666    251.37563    251.37563     45517.75     45517.75    1123.1482    1123.1482 
Loop time of 100.615 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.948 hours/ns, 9.939 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    | 99.828     | 99.828     | 99.828     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078535   | 0.078535   | 0.078535   |   0.0 |  0.08
Output  | 0.00017064 | 0.00017064 | 0.00017064 |   0.0 |  0.00
Modify  | 0.62318    | 0.62318    | 0.62318    |   0.0 |  0.62
Other   |            | 0.08436    |            |       |  0.08

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:      736188.0 ave      736188 max      736188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736188
Ave neighs/atom = 92.023500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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   -58453.755   -58453.755   -58713.666   -58713.666    251.37563    251.37563     45517.75     45517.75    1123.1482    1123.1482 
    4000   -58455.787   -58455.787   -58721.689   -58721.689    257.16992    257.16992    45543.716    45543.716   -1732.2102   -1732.2102 
Loop time of 92.0655 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.938 ns/day, 25.574 hours/ns, 10.862 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    | 91.351     | 91.351     | 91.351     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072938   | 0.072938   | 0.072938   |   0.0 |  0.08
Output  | 0.00016663 | 0.00016663 | 0.00016663 |   0.0 |  0.00
Modify  | 0.56897    | 0.56897    | 0.56897    |   0.0 |  0.62
Other   |            | 0.07283    |            |       |  0.08

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:      736670.0 ave      736670 max      736670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736670
Ave neighs/atom = 92.083750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -58455.787   -58455.787   -58721.689   -58721.689    257.16992    257.16992    45543.716    45543.716   -1732.2102   -1732.2102 
    5000   -58460.294   -58460.294   -58722.951   -58722.951     254.0313     254.0313     45504.09     45504.09     2197.916     2197.916 
Loop time of 91.9185 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.940 ns/day, 25.533 hours/ns, 10.879 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    | 91.205     | 91.205     | 91.205     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072398   | 0.072398   | 0.072398   |   0.0 |  0.08
Output  | 0.00014164 | 0.00014164 | 0.00014164 |   0.0 |  0.00
Modify  | 0.56886    | 0.56886    | 0.56886    |   0.0 |  0.62
Other   |            | 0.07201    |            |       |  0.08

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:      735310.0 ave      735310 max      735310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735310
Ave neighs/atom = 91.913750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.508224642115, Press = -598.942843988515
next a
jump SELF top
variable a loop 2000
run 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   -58460.294   -58460.294   -58722.951   -58722.951     254.0313     254.0313     45504.09     45504.09     2197.916     2197.916 
    6000   -58451.857   -58451.857   -58716.981   -58716.981    256.41781    256.41781    45547.727    45547.727    -1791.594    -1791.594 
Loop time of 91.9941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.554 hours/ns, 10.870 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    | 91.27      | 91.27      | 91.27      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072389   | 0.072389   | 0.072389   |   0.0 |  0.08
Output  | 0.00013243 | 0.00013243 | 0.00013243 |   0.0 |  0.00
Modify  | 0.57895    | 0.57895    | 0.57895    |   0.0 |  0.63
Other   |            | 0.07213    |            |       |  0.08

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:      736878.0 ave      736878 max      736878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736878
Ave neighs/atom = 92.109750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.868001673676, Press = 32.2971797140877
next a
jump SELF top
variable a loop 2000
run 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   -58451.857   -58451.857   -58716.981   -58716.981    256.41781    256.41781    45547.727    45547.727    -1791.594    -1791.594 
    7000   -58461.329   -58461.329    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6574   -1029.6574 
Loop time of 98.0896 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.881 ns/day, 27.247 hours/ns, 10.195 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    | 97.313     | 97.313     | 97.313     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07598    | 0.07598    | 0.07598    |   0.0 |  0.08
Output  | 0.00014062 | 0.00014062 | 0.00014062 |   0.0 |  0.00
Modify  | 0.62179    | 0.62179    | 0.62179    |   0.0 |  0.63
Other   |            | 0.07872    |            |       |  0.08

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:      735036.0 ave      735036 max      735036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735036
Ave neighs/atom = 91.879500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002804364247, Press = -56.9565378442693
next a
jump SELF top
variable a loop 2000
run 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   -58461.329   -58461.329    -58723.26    -58723.26    253.32931    253.32931    45536.001    45536.001   -1029.6574   -1029.6574 
    8000    -58453.42    -58453.42   -58717.824   -58717.824    255.72151    255.72151    45513.448    45513.448    1324.5506    1324.5506 
Loop time of 109.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.789 ns/day, 30.435 hours/ns, 9.127 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    | 108.7      | 108.7      | 108.7      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082794   | 0.082794   | 0.082794   |   0.0 |  0.08
Output  | 0.00015067 | 0.00015067 | 0.00015067 |   0.0 |  0.00
Modify  | 0.69471    | 0.69471    | 0.69471    |   0.0 |  0.63
Other   |            | 0.08946    |            |       |  0.08

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:      735890.0 ave      735890 max      735890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735890
Ave neighs/atom = 91.986250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.123207537368, Press = -7.05335503658907
next a
jump SELF top
variable a loop 2000
run 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    -58453.42    -58453.42   -58717.824   -58717.824    255.72151    255.72151    45513.448    45513.448    1324.5506    1324.5506 
    9000   -58457.871   -58457.871   -58725.863   -58725.863    259.19256    259.19256    45539.645    45539.645   -1407.1037   -1407.1037 
Loop time of 109.73 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.787 ns/day, 30.481 hours/ns, 9.113 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    | 108.86     | 108.86     | 108.86     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082626   | 0.082626   | 0.082626   |   0.0 |  0.08
Output  | 0.00012192 | 0.00012192 | 0.00012192 |   0.0 |  0.00
Modify  | 0.69464    | 0.69464    | 0.69464    |   0.0 |  0.63
Other   |            | 0.09124    |            |       |  0.08

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:      736654.0 ave      736654 max      736654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736654
Ave neighs/atom = 92.081750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.041947943265, Press = -10.9737236398294
next a
jump SELF top
variable a loop 2000
run 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   -58457.871   -58457.871   -58725.863   -58725.863    259.19256    259.19256    45539.645    45539.645   -1407.1037   -1407.1037 
   10000   -58459.526   -58459.526   -58719.941   -58719.941    251.86364    251.86364    45515.032    45515.032    1125.6418    1125.6418 
Loop time of 100.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.863 ns/day, 27.812 hours/ns, 9.988 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    | 99.33      | 99.33      | 99.33      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077504   | 0.077504   | 0.077504   |   0.0 |  0.08
Output  | 0.00012867 | 0.00012867 | 0.00012867 |   0.0 |  0.00
Modify  | 0.63395    | 0.63395    | 0.63395    |   0.0 |  0.63
Other   |            | 0.08159    |            |       |  0.08

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:      735454.0 ave      735454 max      735454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735454
Ave neighs/atom = 91.931750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.126614427763, Press = -13.0400979785015
next a
jump SELF top
variable a loop 2000
run 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   -58459.526   -58459.526   -58719.941   -58719.941    251.86364    251.86364    45515.032    45515.032    1125.6418    1125.6418 
   11000   -58453.241   -58453.241   -58715.822   -58715.822    253.95877    253.95877    45531.718    45531.718   -296.79993   -296.79993 
Loop time of 91.5341 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.944 ns/day, 25.426 hours/ns, 10.925 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    | 90.81      | 90.81      | 90.81      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072289   | 0.072289   | 0.072289   |   0.0 |  0.08
Output  | 0.00013111 | 0.00013111 | 0.00013111 |   0.0 |  0.00
Modify  | 0.57909    | 0.57909    | 0.57909    |   0.0 |  0.63
Other   |            | 0.07291    |            |       |  0.08

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:      736746.0 ave      736746 max      736746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736746
Ave neighs/atom = 92.093250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.022611173598, Press = 0.476559697507992
next a
jump SELF top
variable a loop 2000
run 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   -58453.241   -58453.241   -58715.822   -58715.822    253.95877    253.95877    45531.718    45531.718   -296.79993   -296.79993 
   12000   -58461.027   -58461.027    -58720.21    -58720.21      250.672      250.672    45544.462    45544.462   -1889.4572   -1889.4572 
Loop time of 98.2737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.879 ns/day, 27.298 hours/ns, 10.176 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    | 97.497     | 97.497     | 97.497     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075999   | 0.075999   | 0.075999   |   0.0 |  0.08
Output  | 0.00013788 | 0.00013788 | 0.00013788 |   0.0 |  0.00
Modify  | 0.61957    | 0.61957    | 0.61957    |   0.0 |  0.63
Other   |            | 0.08082    |            |       |  0.08

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:      735726.0 ave      735726 max      735726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735726
Ave neighs/atom = 91.965750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.994748166142, Press = -16.4814093625854
next a
jump SELF top
variable a loop 2000
run 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   -58461.027   -58461.027    -58720.21    -58720.21      250.672      250.672    45544.462    45544.462   -1889.4572   -1889.4572 
   13000   -58455.141   -58455.141   -58723.922   -58723.922    259.95529    259.95529    45490.726    45490.726    3669.8909    3669.8909 
Loop time of 103.728 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.833 ns/day, 28.813 hours/ns, 9.641 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    | 102.91     | 102.91     | 102.91     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078705   | 0.078705   | 0.078705   |   0.0 |  0.08
Output  | 0.00013717 | 0.00013717 | 0.00013717 |   0.0 |  0.00
Modify  | 0.65336    | 0.65336    | 0.65336    |   0.0 |  0.63
Other   |            | 0.08692    |            |       |  0.08

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:      735316.0 ave      735316 max      735316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735316
Ave neighs/atom = 91.914500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.906845445541, Press = -1.02094259729399
next a
jump SELF top
variable a loop 2000
run 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   -58455.141   -58455.141   -58723.922   -58723.922    259.95529    259.95529    45490.726    45490.726    3669.8909    3669.8909 
   14000   -58463.187   -58463.187   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1227   -1204.1227 
Loop time of 103.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.832 ns/day, 28.837 hours/ns, 9.633 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        | 103        | 103        |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079233   | 0.079233   | 0.079233   |   0.0 |  0.08
Output  | 0.0001394  | 0.0001394  | 0.0001394  |   0.0 |  0.00
Modify  | 0.65132    | 0.65132    | 0.65132    |   0.0 |  0.63
Other   |            | 0.08688    |            |       |  0.08

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:      737476.0 ave      737476 max      737476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737476
Ave neighs/atom = 92.184500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.880780067253, Press = -3.56480755000272
next a
jump SELF top
variable a loop 2000
run 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   -58463.187   -58463.187   -58721.372   -58721.372    249.70645    249.70645    45537.114    45537.114   -1204.1227   -1204.1227 
   15000   -58455.285   -58455.285   -58719.586   -58719.586    255.62187    255.62187    45524.435    45524.435    440.07552    440.07552 
Loop time of 103.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.833 ns/day, 28.816 hours/ns, 9.640 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    | 102.92     | 102.92     | 102.92     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078924   | 0.078924   | 0.078924   |   0.0 |  0.08
Output  | 0.00011166 | 0.00011166 | 0.00011166 |   0.0 |  0.00
Modify  | 0.65157    | 0.65157    | 0.65157    |   0.0 |  0.63
Other   |            | 0.08693    |            |       |  0.08

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:      735652.0 ave      735652 max      735652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735652
Ave neighs/atom = 91.956500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.825528693852, Press = -6.01841012480166
next a
jump SELF top
variable a loop 2000
run 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   -58455.285   -58455.285   -58719.586   -58719.586    255.62187    255.62187    45524.435    45524.435    440.07552    440.07552 
   16000   -58458.989   -58458.989   -58722.449   -58722.449    254.80872    254.80872    45520.136    45520.136    780.26626    780.26626 
Loop time of 103.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.837 ns/day, 28.657 hours/ns, 9.693 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    | 102.35     | 102.35     | 102.35     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078819   | 0.078819   | 0.078819   |   0.0 |  0.08
Output  | 0.0001361  | 0.0001361  | 0.0001361  |   0.0 |  0.00
Modify  | 0.64864    | 0.64864    | 0.64864    |   0.0 |  0.63
Other   |            | 0.08656    |            |       |  0.08

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:      736132.0 ave      736132 max      736132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736132
Ave neighs/atom = 92.016500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.878087011743, Press = -1.66800706006727
next a
jump SELF top
variable a loop 2000
run 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   -58458.989   -58458.989   -58722.449   -58722.449    254.80872    254.80872    45520.136    45520.136    780.26626    780.26626 
   17000   -58454.468   -58454.468   -58716.359   -58716.359    253.29075    253.29075    45551.338    45551.338   -2250.5817   -2250.5817 
Loop time of 103.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.838 ns/day, 28.640 hours/ns, 9.699 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    | 102.29     | 102.29     | 102.29     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078656   | 0.078656   | 0.078656   |   0.0 |  0.08
Output  | 0.0001552  | 0.0001552  | 0.0001552  |   0.0 |  0.00
Modify  | 0.64738    | 0.64738    | 0.64738    |   0.0 |  0.63
Other   |            | 0.08644    |            |       |  0.08

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:      736410.0 ave      736410 max      736410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736410
Ave neighs/atom = 92.051250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.992735795898, Press = -5.85804469996921
next a
jump SELF top
variable a loop 2000
run 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   -58454.468   -58454.468   -58716.359   -58716.359    253.29075    253.29075    45551.338    45551.338   -2250.5817   -2250.5817 
   18000   -58458.148   -58458.148   -58714.339   -58714.339    247.77911    247.77911    45491.681    45491.681    3525.4552    3525.4552 
Loop time of 102.956 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.839 ns/day, 28.599 hours/ns, 9.713 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    | 102.14     | 102.14     | 102.14     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078824   | 0.078824   | 0.078824   |   0.0 |  0.08
Output  | 0.00013685 | 0.00013685 | 0.00013685 |   0.0 |  0.00
Modify  | 0.64744    | 0.64744    | 0.64744    |   0.0 |  0.63
Other   |            | 0.08649    |            |       |  0.08

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:      735038.0 ave      735038 max      735038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735038
Ave neighs/atom = 91.879750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.996784709214, Press = -4.58262377866829
next a
jump SELF top
variable a loop 2000
run 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   -58458.148   -58458.148   -58714.339   -58714.339    247.77911    247.77911    45491.681    45491.681    3525.4552    3525.4552 
   19000   -58453.836   -58453.836   -58719.026   -58719.026    256.48224    256.48224    45543.776    45543.776   -1623.0728   -1623.0728 
Loop time of 103.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.838 ns/day, 28.656 hours/ns, 9.694 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    | 102.35     | 102.35     | 102.35     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078712   | 0.078712   | 0.078712   |   0.0 |  0.08
Output  | 0.00013616 | 0.00013616 | 0.00013616 |   0.0 |  0.00
Modify  | 0.64824    | 0.64824    | 0.64824    |   0.0 |  0.63
Other   |            | 0.08629    |            |       |  0.08

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:      737492.0 ave      737492 max      737492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737492
Ave neighs/atom = 92.186500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.986173359107, Press = 1.0522995091895
next a
jump SELF top
variable a loop 2000
run 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   -58453.836   -58453.836   -58719.026   -58719.026    256.48224    256.48224    45543.776    45543.776   -1623.0728   -1623.0728 
   20000   -58456.118   -58456.118   -58718.185   -58718.185    253.46129    253.46129    45533.667    45533.667   -612.98878   -612.98878 
Loop time of 103.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 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    | 102.76     | 102.76     | 102.76     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078922   | 0.078922   | 0.078922   |   0.0 |  0.08
Output  | 0.00013198 | 0.00013198 | 0.00013198 |   0.0 |  0.00
Modify  | 0.65172    | 0.65172    | 0.65172    |   0.0 |  0.63
Other   |            | 0.08679    |            |       |  0.08

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:      735042.0 ave      735042 max      735042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735042
Ave neighs/atom = 91.880250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.956841994405, Press = -6.38474319314977
next a
jump SELF top
variable a loop 2000
run 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   -58456.118   -58456.118   -58718.185   -58718.185    253.46129    253.46129    45533.667    45533.667   -612.98878   -612.98878 
   21000   -58457.975   -58457.975   -58719.808   -58719.808    253.23445    253.23445    45508.454    45508.454    1841.3549    1841.3549 
Loop time of 103.702 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.833 ns/day, 28.806 hours/ns, 9.643 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    | 102.88     | 102.88     | 102.88     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07858    | 0.07858    | 0.07858    |   0.0 |  0.08
Output  | 0.00014707 | 0.00014707 | 0.00014707 |   0.0 |  0.00
Modify  | 0.65191    | 0.65191    | 0.65191    |   0.0 |  0.63
Other   |            | 0.08684    |            |       |  0.08

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:      735886.0 ave      735886 max      735886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735886
Ave neighs/atom = 91.985750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.98472036155, Press = -0.670291084140584
next a
jump SELF top
variable a loop 2000
run 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   -58457.975   -58457.975   -58719.808   -58719.808    253.23445    253.23445    45508.454    45508.454    1841.3549    1841.3549 
   22000   -58454.564   -58454.564   -58718.034   -58718.034    254.81847    254.81847    45552.224    45552.224   -2422.5744   -2422.5744 
Loop time of 102.239 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.845 ns/day, 28.400 hours/ns, 9.781 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    | 101.43     | 101.43     | 101.43     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078961   | 0.078961   | 0.078961   |   0.0 |  0.08
Output  | 0.00014008 | 0.00014008 | 0.00014008 |   0.0 |  0.00
Modify  | 0.64523    | 0.64523    | 0.64523    |   0.0 |  0.63
Other   |            | 0.08737    |            |       |  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:      736946.0 ave      736946 max      736946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736946
Ave neighs/atom = 92.118250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.958197085589, Press = -2.71530666708736
next a
jump SELF top
variable a loop 2000
run 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   -58454.564   -58454.564   -58718.034   -58718.034    254.81847    254.81847    45552.224    45552.224   -2422.5744   -2422.5744 
   23000   -58461.089   -58461.089   -58721.531   -58721.531    251.89023    251.89023    45494.096    45494.096    2989.8645    2989.8645 
Loop time of 97.686 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.884 ns/day, 27.135 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    | 96.888     | 96.888     | 96.888     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079238   | 0.079238   | 0.079238   |   0.0 |  0.08
Output  | 0.00013272 | 0.00013272 | 0.00013272 |   0.0 |  0.00
Modify  | 0.6297     | 0.6297     | 0.6297     |   0.0 |  0.64
Other   |            | 0.08897    |            |       |  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:      734772.0 ave      734772 max      734772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734772
Ave neighs/atom = 91.846500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.908789596427, Press = -5.70419520676286
next a
jump SELF top
variable a loop 2000
run 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   -58461.089   -58461.089   -58721.531   -58721.531    251.89023    251.89023    45494.096    45494.096    2989.8645    2989.8645 
   24000   -58457.925   -58457.925   -58720.172   -58720.172    253.63523    253.63523    45528.286    45528.286    -70.98383    -70.98383 
Loop time of 98.1624 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.880 ns/day, 27.267 hours/ns, 10.187 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    | 97.373     | 97.373     | 97.373     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078293   | 0.078293   | 0.078293   |   0.0 |  0.08
Output  | 0.00013861 | 0.00013861 | 0.00013861 |   0.0 |  0.00
Modify  | 0.62794    | 0.62794    | 0.62794    |   0.0 |  0.64
Other   |            | 0.08283    |            |       |  0.08

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:      737470.0 ave      737470 max      737470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737470
Ave neighs/atom = 92.183750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.902365665075, Press = 2.82504346311023
next a
jump SELF top
variable a loop 2000
run 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   -58457.925   -58457.925   -58720.172   -58720.172    253.63523    253.63523    45528.286    45528.286    -70.98383    -70.98383 
   25000   -58452.475   -58452.475   -58716.218   -58716.218    255.08249    255.08249    45542.241    45542.241   -1312.5822   -1312.5822 
Loop time of 99.4268 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.619 hours/ns, 10.058 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    | 98.632     | 98.632     | 98.632     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078231   | 0.078231   | 0.078231   |   0.0 |  0.08
Output  | 0.00011401 | 0.00011401 | 0.00011401 |   0.0 |  0.00
Modify  | 0.63229    | 0.63229    | 0.63229    |   0.0 |  0.64
Other   |            | 0.08397    |            |       |  0.08

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:      735850.0 ave      735850 max      735850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735850
Ave neighs/atom = 91.981250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.868455151977, Press = -3.82161376282374
next a
jump SELF top
variable a loop 2000
run 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   -58452.475   -58452.475   -58716.218   -58716.218    255.08249    255.08249    45542.241    45542.241   -1312.5822   -1312.5822 
   26000    -58457.53    -58457.53    -58721.02    -58721.02     254.8377     254.8377    45508.566    45508.566    1707.0753    1707.0753 
Loop time of 102.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.840 ns/day, 28.558 hours/ns, 9.727 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    | 101.98     | 101.98     | 101.98     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080485   | 0.080485   | 0.080485   |   0.0 |  0.08
Output  | 0.00015364 | 0.00015364 | 0.00015364 |   0.0 |  0.00
Modify  | 0.65601    | 0.65601    | 0.65601    |   0.0 |  0.64
Other   |            | 0.08803    |            |       |  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:      735164.0 ave      735164 max      735164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735164
Ave neighs/atom = 91.895500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.898328362081, Press = -1.43489865677972
next a
jump SELF top
variable a loop 2000
run 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    -58457.53    -58457.53    -58721.02    -58721.02     254.8377     254.8377    45508.566    45508.566    1707.0753    1707.0753 
   27000   -58450.651   -58450.651   -58715.649   -58715.649    256.29657    256.29657    45544.777    45544.777   -1541.3727   -1541.3727 
Loop time of 102.402 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.844 ns/day, 28.445 hours/ns, 9.765 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    | 101.58     | 101.58     | 101.58     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080093   | 0.080093   | 0.080093   |   0.0 |  0.08
Output  | 0.00014955 | 0.00014955 | 0.00014955 |   0.0 |  0.00
Modify  | 0.65277    | 0.65277    | 0.65277    |   0.0 |  0.64
Other   |            | 0.0871     |            |       |  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:      737012.0 ave      737012 max      737012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737012
Ave neighs/atom = 92.126500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.961103868213, Press = -1.25291298976179
next a
jump SELF top
variable a loop 2000
run 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   -58450.651   -58450.651   -58715.649   -58715.649    256.29657    256.29657    45544.777    45544.777   -1541.3727   -1541.3727 
   28000   -58457.034   -58457.034   -58718.041   -58718.041    252.43675    252.43675    45515.221    45515.221    1144.1808    1144.1808 
Loop time of 99.4421 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.623 hours/ns, 10.056 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    | 98.619     | 98.619     | 98.619     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08057    | 0.08057    | 0.08057    |   0.0 |  0.08
Output  | 0.00014869 | 0.00014869 | 0.00014869 |   0.0 |  0.00
Modify  | 0.64649    | 0.64649    | 0.64649    |   0.0 |  0.65
Other   |            | 0.09632    |            |       |  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:      735290.0 ave      735290 max      735290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735290
Ave neighs/atom = 91.911250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.987315367952, Press = -4.97251577250561
next a
jump SELF top
variable a loop 2000
run 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   -58457.034   -58457.034   -58718.041   -58718.041    252.43675    252.43675    45515.221    45515.221    1144.1808    1144.1808 
   29000    -58461.36    -58461.36   -58719.707   -58719.707    249.86377    249.86377    45502.183    45502.183    2239.3478    2239.3478 
Loop time of 102.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.843 ns/day, 28.475 hours/ns, 9.755 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    | 101.68     | 101.68     | 101.68     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081251   | 0.081251   | 0.081251   |   0.0 |  0.08
Output  | 0.00015056 | 0.00015056 | 0.00015056 |   0.0 |  0.00
Modify  | 0.65948    | 0.65948    | 0.65948    |   0.0 |  0.64
Other   |            | 0.09293    |            |       |  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:      736644.0 ave      736644 max      736644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736644
Ave neighs/atom = 92.080500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.995922216471, Press = 2.79032763265466
next a
jump SELF top
variable a loop 2000
run 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    -58461.36    -58461.36   -58719.707   -58719.707    249.86377    249.86377    45502.183    45502.183    2239.3478    2239.3478 
   30000   -58455.852   -58455.852   -58717.961   -58717.961    253.50175    253.50175    45554.116    45554.116   -2593.8162   -2593.8162 
Loop time of 97.8875 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.883 ns/day, 27.191 hours/ns, 10.216 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    | 97.106     | 97.106     | 97.106     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076779   | 0.076779   | 0.076779   |   0.0 |  0.08
Output  | 0.00014982 | 0.00014982 | 0.00014982 |   0.0 |  0.00
Modify  | 0.62289    | 0.62289    | 0.62289    |   0.0 |  0.64
Other   |            | 0.08195    |            |       |  0.08

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:      737174.0 ave      737174 max      737174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737174
Ave neighs/atom = 92.146750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.976965090919, Press = -2.65344075433325
next a
jump SELF top
variable a loop 2000
run 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   -58455.852   -58455.852   -58717.961   -58717.961    253.50175    253.50175    45554.116    45554.116   -2593.8162   -2593.8162 
   31000   -58455.746   -58455.746     -58717.5     -58717.5    253.15911    253.15911    45505.178    45505.178    2109.2723    2109.2723 
Loop time of 104.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.824 ns/day, 29.114 hours/ns, 9.541 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    | 103.97     | 103.97     | 103.97     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081672   | 0.081672   | 0.081672   |   0.0 |  0.08
Output  | 0.00015712 | 0.00015712 | 0.00015712 |   0.0 |  0.00
Modify  | 0.66564    | 0.66564    | 0.66564    |   0.0 |  0.64
Other   |            | 0.08833    |            |       |  0.08

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:      735152.0 ave      735152 max      735152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735152
Ave neighs/atom = 91.894000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.935229106791, Press = -1.88273805465564
next a
jump SELF top
variable a loop 2000
run 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   -58455.746   -58455.746     -58717.5     -58717.5    253.15911    253.15911    45505.178    45505.178    2109.2723    2109.2723 
   32000   -58460.609   -58460.609   -58724.287   -58724.287    255.01901    255.01901    45536.581    45536.581   -1079.9649   -1079.9649 
Loop time of 101.471 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.851 ns/day, 28.186 hours/ns, 9.855 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    | 100.66     | 100.66     | 100.66     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080047   | 0.080047   | 0.080047   |   0.0 |  0.08
Output  | 0.00016687 | 0.00016687 | 0.00016687 |   0.0 |  0.00
Modify  | 0.64728    | 0.64728    | 0.64728    |   0.0 |  0.64
Other   |            | 0.08694    |            |       |  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:      736976.0 ave      736976 max      736976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736976
Ave neighs/atom = 92.122000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.932016395683, Press = 0.0695582176715519
next a
jump SELF top
variable a loop 2000
run 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   -58460.609   -58460.609   -58724.287   -58724.287    255.01901    255.01901    45536.581    45536.581   -1079.9649   -1079.9649 
   33000    -58456.57    -58456.57   -58719.945   -58719.945    254.72625    254.72625    45535.235    45535.235   -815.40714   -815.40714 
Loop time of 100.638 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.859 ns/day, 27.955 hours/ns, 9.937 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    | 99.83      | 99.83      | 99.83      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079501   | 0.079501   | 0.079501   |   0.0 |  0.08
Output  | 0.00014363 | 0.00014363 | 0.00014363 |   0.0 |  0.00
Modify  | 0.64239    | 0.64239    | 0.64239    |   0.0 |  0.64
Other   |            | 0.08621    |            |       |  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:      735700.0 ave      735700 max      735700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735700
Ave neighs/atom = 91.962500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968261790196, Press = -3.51143219746956
next a
jump SELF top
variable a loop 2000
run 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    -58456.57    -58456.57   -58719.945   -58719.945    254.72625    254.72625    45535.235    45535.235   -815.40714   -815.40714 
   34000   -58449.179   -58449.179   -58714.726   -58714.726      256.827      256.827    45483.092    45483.092    4454.6372    4454.6372 
Loop time of 99.3698 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.603 hours/ns, 10.063 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    | 98.568     | 98.568     | 98.568     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079563   | 0.079563   | 0.079563   |   0.0 |  0.08
Output  | 0.00015102 | 0.00015102 | 0.00015102 |   0.0 |  0.00
Modify  | 0.63701    | 0.63701    | 0.63701    |   0.0 |  0.64
Other   |            | 0.08461    |            |       |  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:      735744.0 ave      735744 max      735744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735744
Ave neighs/atom = 91.968000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.9975125787, Press = 1.07827938735664
next a
jump SELF top
variable a loop 2000
run 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   -58449.179   -58449.179   -58714.726   -58714.726      256.827      256.827    45483.092    45483.092    4454.6372    4454.6372 
   35000   -58460.355   -58460.355   -58721.639   -58721.639    252.70385    252.70385    45560.446    45560.446   -3390.9766   -3390.9766 
Loop time of 98.1067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.881 ns/day, 27.252 hours/ns, 10.193 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    | 97.321     | 97.321     | 97.321     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077699   | 0.077699   | 0.077699   |   0.0 |  0.08
Output  | 0.0001452  | 0.0001452  | 0.0001452  |   0.0 |  0.00
Modify  | 0.62491    | 0.62491    | 0.62491    |   0.0 |  0.64
Other   |            | 0.08292    |            |       |  0.08

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:      737676.0 ave      737676 max      737676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737676
Ave neighs/atom = 92.209500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028969775671, Press = -1.01566022190962
next a
jump SELF top
variable a loop 2000
run 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   -58460.355   -58460.355   -58721.639   -58721.639    252.70385    252.70385    45560.446    45560.446   -3390.9766   -3390.9766 
   36000   -58460.727   -58460.727   -58722.168   -58722.168    252.85527    252.85527    45513.263    45513.263    983.77335    983.77335 
Loop time of 96.2935 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.897 ns/day, 26.748 hours/ns, 10.385 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    | 95.519     | 95.519     | 95.519     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076746   | 0.076746   | 0.076746   |   0.0 |  0.08
Output  | 0.0001356  | 0.0001356  | 0.0001356  |   0.0 |  0.00
Modify  | 0.61658    | 0.61658    | 0.61658    |   0.0 |  0.64
Other   |            | 0.08131    |            |       |  0.08

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 = 253.031598844739, Press = -1.97123900975084
next a
jump SELF top
variable a loop 2000
run 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   -58460.727   -58460.727   -58722.168   -58722.168    252.85527    252.85527    45513.263    45513.263    983.77335    983.77335 
   37000    -58455.13    -58455.13   -58720.455   -58720.455    256.61236    256.61236    45528.082    45528.082   -139.22058   -139.22058 
Loop time of 99.2647 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.870 ns/day, 27.574 hours/ns, 10.074 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.465     | 98.465     | 98.465     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078921   | 0.078921   | 0.078921   |   0.0 |  0.08
Output  | 0.00014001 | 0.00014001 | 0.00014001 |   0.0 |  0.00
Modify  | 0.63553    | 0.63553    | 0.63553    |   0.0 |  0.64
Other   |            | 0.08525    |            |       |  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:      736554.0 ave      736554 max      736554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736554
Ave neighs/atom = 92.069250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45526.8671159401

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0