# 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 3.565719813108445*${_u_distance}
variable latticeconst_converted equal 3.565719813108445*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571981310845
Lattice spacing in x,y,z = 3.5657198 3.5657198 3.5657198
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 (35.657198 35.657198 35.657198)
  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 (35.657198 35.657198 35.657198)
  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_PlummerTucker_2019_TiSiC__MO_751442731010_000
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 45335.8374670428    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*1*${_u_distance})
variable      V0_metal equal 45335.8374670428/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8374670428*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8374670428 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_751442731010_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -58682.42    -58682.42   -58985.523   -58985.523       293.15       293.15    45335.837    45335.837    7141.2794    7141.2794 
    1000   -58350.991   -58350.991   -58663.059   -58663.059    301.82104    301.82104    45540.604    45540.604    2534.7073    2534.7073 
Loop time of 123.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.322 hours/ns, 8.093 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.83     | 122.83     | 122.83     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087811   | 0.087811   | 0.087811   |   0.0 |  0.07
Output  | 0.00032306 | 0.00032306 | 0.00032306 |   0.0 |  0.00
Modify  | 0.55408    | 0.55408    | 0.55408    |   0.0 |  0.45
Other   |            | 0.08385    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58350.991   -58350.991   -58663.059   -58663.059    301.82104    301.82104    45540.604    45540.604    2534.7073    2534.7073 
    2000   -58382.031   -58382.031   -58669.728   -58669.728    278.25052    278.25052    45557.383    45557.383   -70.512107   -70.512107 
Loop time of 128.163 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.674 ns/day, 35.601 hours/ns, 7.803 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    | 127.4      | 127.4      | 127.4      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091321   | 0.091321   | 0.091321   |   0.0 |  0.07
Output  | 0.00018338 | 0.00018338 | 0.00018338 |   0.0 |  0.00
Modify  | 0.58056    | 0.58056    | 0.58056    |   0.0 |  0.45
Other   |            | 0.09097    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24337e+06 ave 1.24337e+06 max 1.24337e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243372
Ave neighs/atom = 155.42150
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58382.031   -58382.031   -58669.728   -58669.728    278.25052    278.25052    45557.383    45557.383   -70.512107   -70.512107 
    3000   -58369.318   -58369.318   -58679.038   -58679.038    299.54927    299.54927    45575.129    45575.129   -1608.8732   -1608.8732 
Loop time of 146.921 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.588 ns/day, 40.811 hours/ns, 6.806 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    | 146.05     | 146.05     | 146.05     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098771   | 0.098771   | 0.098771   |   0.0 |  0.07
Output  | 0.00035185 | 0.00035185 | 0.00035185 |   0.0 |  0.00
Modify  | 0.66126    | 0.66126    | 0.66126    |   0.0 |  0.45
Other   |            | 0.1055     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24347e+06 ave 1.24347e+06 max 1.24347e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243474
Ave neighs/atom = 155.43425
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58369.318   -58369.318   -58679.038   -58679.038    299.54927    299.54927    45575.129    45575.129   -1608.8732   -1608.8732 
    4000   -58371.867   -58371.867   -58676.524   -58676.524    294.65352    294.65352    45575.539    45575.539   -1829.7581   -1829.7581 
Loop time of 142.025 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.451 hours/ns, 7.041 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    | 141.17     | 141.17     | 141.17     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099377   | 0.099377   | 0.099377   |   0.0 |  0.07
Output  | 0.00018843 | 0.00018843 | 0.00018843 |   0.0 |  0.00
Modify  | 0.64666    | 0.64666    | 0.64666    |   0.0 |  0.46
Other   |            | 0.1107     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24354e+06 ave 1.24354e+06 max 1.24354e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243544
Ave neighs/atom = 155.44300
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58371.867   -58371.867   -58676.524   -58676.524    294.65352    294.65352    45575.539    45575.539   -1829.7581   -1829.7581 
    5000    -58376.75    -58376.75   -58670.696   -58670.696    284.29317    284.29317    45564.754    45564.754   -801.70212   -801.70212 
Loop time of 150.101 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.695 hours/ns, 6.662 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.12     | 149.12     | 149.12     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13418    | 0.13418    | 0.13418    |   0.0 |  0.09
Output  | 0.00016481 | 0.00016481 | 0.00016481 |   0.0 |  0.00
Modify  | 0.70421    | 0.70421    | 0.70421    |   0.0 |  0.47
Other   |            | 0.141      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24299e+06 ave 1.24299e+06 max 1.24299e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242994
Ave neighs/atom = 155.37425
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 = 292.017547817667, Press = 952.706744906132
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58376.75    -58376.75   -58670.696   -58670.696    284.29317    284.29317    45564.754    45564.754   -801.70212   -801.70212 
    6000   -58367.073   -58367.073   -58671.713   -58671.713    294.63685    294.63685    45534.332    45534.332     2513.713     2513.713 
Loop time of 148.464 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.582 ns/day, 41.240 hours/ns, 6.736 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    | 147.56     | 147.56     | 147.56     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10206    | 0.10206    | 0.10206    |   0.0 |  0.07
Output  | 0.0001337  | 0.0001337  | 0.0001337  |   0.0 |  0.00
Modify  | 0.69021    | 0.69021    | 0.69021    |   0.0 |  0.46
Other   |            | 0.1164     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24298e+06 ave 1.24298e+06 max 1.24298e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242982
Ave neighs/atom = 155.37275
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 = 292.774094838471, Press = 130.581646549913
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58367.073   -58367.073   -58671.713   -58671.713    294.63685    294.63685    45534.332    45534.332     2513.713     2513.713 
    7000   -58378.121   -58378.121   -58678.346   -58678.346    290.36659    290.36659    45513.285    45513.285    4191.1581    4191.1581 
Loop time of 137.275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.629 ns/day, 38.132 hours/ns, 7.285 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    | 136.42     | 136.42     | 136.42     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10004    | 0.10004    | 0.10004    |   0.0 |  0.07
Output  | 0.00027355 | 0.00027355 | 0.00027355 |   0.0 |  0.00
Modify  | 0.64379    | 0.64379    | 0.64379    |   0.0 |  0.47
Other   |            | 0.1087     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24468e+06 ave 1.24468e+06 max 1.24468e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244676
Ave neighs/atom = 155.58450
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 = 292.962362045138, Press = 30.3279016970417
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58378.121   -58378.121   -58678.346   -58678.346    290.36659    290.36659    45513.285    45513.285    4191.1581    4191.1581 
    8000   -58368.737   -58368.737   -58673.729   -58673.729    294.97697    294.97697    45547.026    45547.026     1202.776     1202.776 
Loop time of 145.309 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.595 ns/day, 40.364 hours/ns, 6.882 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.44     | 144.44     | 144.44     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10064    | 0.10064    | 0.10064    |   0.0 |  0.07
Output  | 0.00013353 | 0.00013353 | 0.00013353 |   0.0 |  0.00
Modify  | 0.66971    | 0.66971    | 0.66971    |   0.0 |  0.46
Other   |            | 0.1035     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24506e+06 ave 1.24506e+06 max 1.24506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245064
Ave neighs/atom = 155.63300
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 = 293.088006406161, Press = 6.85995094683688
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58368.737   -58368.737   -58673.729   -58673.729    294.97697    294.97697    45547.026    45547.026     1202.776     1202.776 
    9000   -58374.355   -58374.355   -58675.505   -58675.505    291.26079    291.26079    45561.766    45561.766   -426.65436   -426.65436 
Loop time of 150.062 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.684 hours/ns, 6.664 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    | 149.18     | 149.18     | 149.18     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10077    | 0.10077    | 0.10077    |   0.0 |  0.07
Output  | 0.00016906 | 0.00016906 | 0.00016906 |   0.0 |  0.00
Modify  | 0.6835     | 0.6835     | 0.6835     |   0.0 |  0.46
Other   |            | 0.1011     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24431e+06 ave 1.24431e+06 max 1.24431e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244306
Ave neighs/atom = 155.53825
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 = 293.014199328984, Press = 3.58186887974405
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58374.355   -58374.355   -58675.505   -58675.505    291.26079    291.26079    45561.766    45561.766   -426.65436   -426.65436 
   10000    -58375.68    -58375.68    -58670.97    -58670.97    285.59319    285.59319    45574.362    45574.362   -1772.1434   -1772.1434 
Loop time of 149.826 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.618 hours/ns, 6.674 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    | 148.93     | 148.93     | 148.93     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10123    | 0.10123    | 0.10123    |   0.0 |  0.07
Output  | 0.00014343 | 0.00014343 | 0.00014343 |   0.0 |  0.00
Modify  | 0.68821    | 0.68821    | 0.68821    |   0.0 |  0.46
Other   |            | 0.1032     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24351e+06 ave 1.24351e+06 max 1.24351e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243514
Ave neighs/atom = 155.43925
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 = 293.108870216856, Press = 4.22694508817028
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -58375.68    -58375.68    -58670.97    -58670.97    285.59319    285.59319    45574.362    45574.362   -1772.1434   -1772.1434 
   11000   -58368.825   -58368.825   -58678.877   -58678.877    299.87138    299.87138    45587.685    45587.685   -2909.6198   -2909.6198 
Loop time of 149.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.631 hours/ns, 6.672 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    | 148.99     | 148.99     | 148.99     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09964    | 0.09964    | 0.09964    |   0.0 |  0.07
Output  | 0.00013201 | 0.00013201 | 0.00013201 |   0.0 |  0.00
Modify  | 0.68167    | 0.68167    | 0.68167    |   0.0 |  0.45
Other   |            | 0.09964    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24325e+06 ave 1.24325e+06 max 1.24325e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243252
Ave neighs/atom = 155.40650
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 = 292.998682966594, Press = 12.1740446826032
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58368.825   -58368.825   -58678.877   -58678.877    299.87138    299.87138    45587.685    45587.685   -2909.6198   -2909.6198 
   12000   -58377.396   -58377.396   -58677.509   -58677.509    290.25894    290.25894    45562.317    45562.317   -660.90484   -660.90484 
Loop time of 149.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.614 hours/ns, 6.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.93     | 148.93     | 148.93     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099014   | 0.099014   | 0.099014   |   0.0 |  0.07
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.67975    | 0.67975    | 0.67975    |   0.0 |  0.45
Other   |            | 0.0986     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24300e+06 ave   1.243e+06 max   1.243e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242996
Ave neighs/atom = 155.37450
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 = 292.961687843392, Press = 20.4613760444598
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58377.396   -58377.396   -58677.509   -58677.509    290.25894    290.25894    45562.317    45562.317   -660.90484   -660.90484 
   13000   -58370.124   -58370.124   -58677.102   -58677.102    296.89723    296.89723    45536.875    45536.875    2160.1502    2160.1502 
Loop time of 149.947 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.652 hours/ns, 6.669 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    | 149.02     | 149.02     | 149.02     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.08
Output  | 0.00013253 | 0.00013253 | 0.00013253 |   0.0 |  0.00
Modify  | 0.69604    | 0.69604    | 0.69604    |   0.0 |  0.46
Other   |            | 0.1159     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24338e+06 ave 1.24338e+06 max 1.24338e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243376
Ave neighs/atom = 155.42200
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 = 292.849784487751, Press = 13.8869114298194
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58370.124   -58370.124   -58677.102   -58677.102    296.89723    296.89723    45536.875    45536.875    2160.1502    2160.1502 
   14000   -58382.092   -58382.092   -58683.627   -58683.627     291.6335     291.6335     45524.28     45524.28    2943.8746    2943.8746 
Loop time of 149.811 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.614 hours/ns, 6.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.94     | 148.94     | 148.94     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098563   | 0.098563   | 0.098563   |   0.0 |  0.07
Output  | 0.00013809 | 0.00013809 | 0.00013809 |   0.0 |  0.00
Modify  | 0.67825    | 0.67825    | 0.67825    |   0.0 |  0.45
Other   |            | 0.09741    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24431e+06 ave 1.24431e+06 max 1.24431e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244310
Ave neighs/atom = 155.53875
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 = 292.830838851805, Press = 5.32296215965674
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58382.092   -58382.092   -58683.627   -58683.627     291.6335     291.6335     45524.28     45524.28    2943.8746    2943.8746 
   15000   -58370.183   -58370.183   -58670.261   -58670.261    290.22394    290.22394    45543.696    45543.696    1545.0492    1545.0492 
Loop time of 150.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.700 hours/ns, 6.661 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    | 149.15     | 149.15     | 149.15     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12866    | 0.12866    | 0.12866    |   0.0 |  0.09
Output  | 0.00014658 | 0.00014658 | 0.00014658 |   0.0 |  0.00
Modify  | 0.71138    | 0.71138    | 0.71138    |   0.0 |  0.47
Other   |            | 0.1318     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24473e+06 ave 1.24473e+06 max 1.24473e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244730
Ave neighs/atom = 155.59125
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 = 292.762489832964, Press = 0.282392244775544
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58370.183   -58370.183   -58670.261   -58670.261    290.22394    290.22394    45543.696    45543.696    1545.0492    1545.0492 
   16000   -58374.039   -58374.039   -58677.252   -58677.252    293.25642    293.25642    45564.101    45564.101   -570.59569   -570.59569 
Loop time of 149.806 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.613 hours/ns, 6.675 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.92     | 148.92     | 148.92     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099945   | 0.099945   | 0.099945   |   0.0 |  0.07
Output  | 0.00013342 | 0.00013342 | 0.00013342 |   0.0 |  0.00
Modify  | 0.68422    | 0.68422    | 0.68422    |   0.0 |  0.46
Other   |            | 0.1005     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24397e+06 ave 1.24397e+06 max 1.24397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243966
Ave neighs/atom = 155.49575
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 = 292.749894145359, Press = -1.17922520964409
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58374.039   -58374.039   -58677.252   -58677.252    293.25642    293.25642    45564.101    45564.101   -570.59569   -570.59569 
   17000   -58368.546   -58368.546   -58670.564   -58670.564    292.10023    292.10023    45587.818    45587.818   -2637.9464   -2637.9464 
Loop time of 149.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.606 hours/ns, 6.676 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.9      | 148.9      | 148.9      |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098784   | 0.098784   | 0.098784   |   0.0 |  0.07
Output  | 0.00014311 | 0.00014311 | 0.00014311 |   0.0 |  0.00
Modify  | 0.67877    | 0.67877    | 0.67877    |   0.0 |  0.45
Other   |            | 0.09761    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24376e+06 ave 1.24376e+06 max 1.24376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243758
Ave neighs/atom = 155.46975
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 = 292.799660002546, Press = 0.596175395765613
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58368.546   -58368.546   -58670.564   -58670.564    292.10023    292.10023    45587.818    45587.818   -2637.9464   -2637.9464 
   18000   -58374.887   -58374.887   -58674.673   -58674.673    289.94223    289.94223    45593.404    45593.404   -3545.6003   -3545.6003 
Loop time of 149.824 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.618 hours/ns, 6.674 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    | 148.96     | 148.96     | 148.96     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097396   | 0.097396   | 0.097396   |   0.0 |  0.07
Output  | 0.00014351 | 0.00014351 | 0.00014351 |   0.0 |  0.00
Modify  | 0.671      | 0.671      | 0.671      |   0.0 |  0.45
Other   |            | 0.09554    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24251e+06 ave 1.24251e+06 max 1.24251e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242508
Ave neighs/atom = 155.31350
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 = 292.87973468509, Press = 5.77033402493505
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58374.887   -58374.887   -58674.673   -58674.673    289.94223    289.94223    45593.404    45593.404   -3545.6003   -3545.6003 
   19000   -58369.941   -58369.941     -58673.1     -58673.1     293.2041     293.2041    45570.416    45570.416   -1171.8878   -1171.8878 
Loop time of 148.859 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.580 ns/day, 41.350 hours/ns, 6.718 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    | 147.99     | 147.99     | 147.99     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098076   | 0.098076   | 0.098076   |   0.0 |  0.07
Output  | 0.0001309  | 0.0001309  | 0.0001309  |   0.0 |  0.00
Modify  | 0.67437    | 0.67437    | 0.67437    |   0.0 |  0.45
Other   |            | 0.09692    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24256e+06 ave 1.24256e+06 max 1.24256e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242562
Ave neighs/atom = 155.32025
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 = 292.969502541535, Press = 9.29280731819099
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58369.941   -58369.941     -58673.1     -58673.1     293.2041     293.2041    45570.416    45570.416   -1171.8878   -1171.8878 
   20000   -58378.367   -58378.367   -58676.105   -58676.105     287.9607     287.9607    45543.035    45543.035    1312.7258    1312.7258 
Loop time of 131.823 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.655 ns/day, 36.618 hours/ns, 7.586 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    | 131.03     | 131.03     | 131.03     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092852   | 0.092852   | 0.092852   |   0.0 |  0.07
Output  | 0.00013173 | 0.00013173 | 0.00013173 |   0.0 |  0.00
Modify  | 0.60677    | 0.60677    | 0.60677    |   0.0 |  0.46
Other   |            | 0.0915     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24333e+06 ave 1.24333e+06 max 1.24333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243326
Ave neighs/atom = 155.41575
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 = 292.953699227694, Press = 5.87160241309096
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58378.367   -58378.367   -58676.105   -58676.105     287.9607     287.9607    45543.035    45543.035    1312.7258    1312.7258 
   21000   -58372.058   -58372.058   -58676.081   -58676.081    294.03957    294.03957    45545.197    45545.197     1395.179     1395.179 
Loop time of 150.043 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.679 hours/ns, 6.665 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    | 149.11     | 149.11     | 149.11     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11147    | 0.11147    | 0.11147    |   0.0 |  0.07
Output  | 0.00013238 | 0.00013238 | 0.00013238 |   0.0 |  0.00
Modify  | 0.70119    | 0.70119    | 0.70119    |   0.0 |  0.47
Other   |            | 0.1175     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24421e+06 ave 1.24421e+06 max 1.24421e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244208
Ave neighs/atom = 155.52600
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 = 292.946253224436, Press = 3.42771795776516
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58372.058   -58372.058   -58676.081   -58676.081    294.03957    294.03957    45545.197    45545.197     1395.179     1395.179 
   22000   -58376.429   -58376.429   -58674.846   -58674.846     288.6183     288.6183    45547.441    45547.441    900.87564    900.87564 
Loop time of 149.743 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.577 ns/day, 41.595 hours/ns, 6.678 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    | 148.85     | 148.85     | 148.85     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10289    | 0.10289    | 0.10289    |   0.0 |  0.07
Output  | 0.00014508 | 0.00014508 | 0.00014508 |   0.0 |  0.00
Modify  | 0.68858    | 0.68858    | 0.68858    |   0.0 |  0.46
Other   |            | 0.1056     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24405e+06 ave 1.24405e+06 max 1.24405e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244054
Ave neighs/atom = 155.50675
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 = 292.859550045167, Press = 2.03971565377445
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58376.429   -58376.429   -58674.846   -58674.846     288.6183     288.6183    45547.441    45547.441    900.87564    900.87564 
   23000   -58373.321   -58373.321   -58678.708   -58678.708    295.35931    295.35931    45557.769    45557.769    116.14365    116.14365 
Loop time of 149.929 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.647 hours/ns, 6.670 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    | 149.03     | 149.03     | 149.03     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10324    | 0.10324    | 0.10324    |   0.0 |  0.07
Output  | 0.00014252 | 0.00014252 | 0.00014252 |   0.0 |  0.00
Modify  | 0.69187    | 0.69187    | 0.69187    |   0.0 |  0.46
Other   |            | 0.1033     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24411e+06 ave 1.24411e+06 max 1.24411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244106
Ave neighs/atom = 155.51325
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 = 292.864579603179, Press = -0.954129128381528
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58373.321   -58373.321   -58678.708   -58678.708    295.35931    295.35931    45557.769    45557.769    116.14365    116.14365 
   24000    -58371.67    -58371.67   -58674.728   -58674.728    293.10675    293.10675    45595.526    45595.526   -3602.4215   -3602.4215 
Loop time of 136.366 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.879 hours/ns, 7.333 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    | 135.55     | 135.55     | 135.55     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093314   | 0.093314   | 0.093314   |   0.0 |  0.07
Output  | 0.00013846 | 0.00013846 | 0.00013846 |   0.0 |  0.00
Modify  | 0.62531    | 0.62531    | 0.62531    |   0.0 |  0.46
Other   |            | 0.0933     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24424e+06 ave 1.24424e+06 max 1.24424e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244242
Ave neighs/atom = 155.53025
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 = 292.799151624435, Press = -1.67205786364254
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58371.67    -58371.67   -58674.728   -58674.728    293.10675    293.10675    45595.526    45595.526   -3602.4215   -3602.4215 
   25000   -58377.871   -58377.871   -58679.803   -58679.803    292.01716    292.01716    45588.187    45588.187   -2982.3183   -2982.3183 
Loop time of 122.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.893 hours/ns, 8.196 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.26     | 121.26     | 121.26     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088211   | 0.088211   | 0.088211   |   0.0 |  0.07
Output  | 0.00013185 | 0.00013185 | 0.00013185 |   0.0 |  0.00
Modify  | 0.57311    | 0.57311    | 0.57311    |   0.0 |  0.47
Other   |            | 0.09174    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24263e+06 ave 1.24263e+06 max 1.24263e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242628
Ave neighs/atom = 155.32850
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 = 292.800659457366, Press = 2.55905294143633
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58377.871   -58377.871   -58679.803   -58679.803    292.01716    292.01716    45588.187    45588.187   -2982.3183   -2982.3183 
   26000   -58368.006   -58368.006   -58676.468   -58676.468    298.33307    298.33307    45573.391    45573.391   -1419.8785   -1419.8785 
Loop time of 124.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.718 hours/ns, 8.001 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    | 124.23     | 124.23     | 124.23     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089191   | 0.089191   | 0.089191   |   0.0 |  0.07
Output  | 0.00024736 | 0.00024736 | 0.00024736 |   0.0 |  0.00
Modify  | 0.58107    | 0.58107    | 0.58107    |   0.0 |  0.46
Other   |            | 0.08303    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24312e+06 ave 1.24312e+06 max 1.24312e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243122
Ave neighs/atom = 155.39025
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 = 292.815852642611, Press = 3.79268091580869
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58368.006   -58368.006   -58676.468   -58676.468    298.33307    298.33307    45573.391    45573.391   -1419.8785   -1419.8785 
   27000   -58370.267   -58370.267   -58677.568   -58677.568    297.21066    297.21066    45554.811    45554.811    304.44966    304.44966 
Loop time of 123.987 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.441 hours/ns, 8.065 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.24     | 123.24     | 123.24     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088624   | 0.088624   | 0.088624   |   0.0 |  0.07
Output  | 0.00013383 | 0.00013383 | 0.00013383 |   0.0 |  0.00
Modify  | 0.57424    | 0.57424    | 0.57424    |   0.0 |  0.46
Other   |            | 0.08214    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24347e+06 ave 1.24347e+06 max 1.24347e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243470
Ave neighs/atom = 155.43375
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 = 292.802098008265, Press = 4.07002675550667
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58370.267   -58370.267   -58677.568   -58677.568    297.21066    297.21066    45554.811    45554.811    304.44966    304.44966 
   28000   -58378.216   -58378.216   -58677.184   -58677.184    289.15082    289.15082    45536.269    45536.269    1851.5928    1851.5928 
Loop time of 124.484 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.694 ns/day, 34.579 hours/ns, 8.033 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.73     | 123.73     | 123.73     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0886     | 0.0886     | 0.0886     |   0.0 |  0.07
Output  | 0.00013273 | 0.00013273 | 0.00013273 |   0.0 |  0.00
Modify  | 0.57992    | 0.57992    | 0.57992    |   0.0 |  0.47
Other   |            | 0.08336    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24383e+06 ave 1.24383e+06 max 1.24383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243826
Ave neighs/atom = 155.47825
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 = 292.780997070622, Press = 3.58160290198181
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58378.216   -58378.216   -58677.184   -58677.184    289.15082    289.15082    45536.269    45536.269    1851.5928    1851.5928 
   29000   -58369.444   -58369.444    -58676.79    -58676.79    297.25308    297.25308    45511.051    45511.051    4415.1011    4415.1011 
Loop time of 125.689 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.687 ns/day, 34.914 hours/ns, 7.956 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    | 124.93     | 124.93     | 124.93     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089066   | 0.089066   | 0.089066   |   0.0 |  0.07
Output  | 0.00015411 | 0.00015411 | 0.00015411 |   0.0 |  0.00
Modify  | 0.58244    | 0.58244    | 0.58244    |   0.0 |  0.46
Other   |            | 0.0838     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24485e+06 ave 1.24485e+06 max 1.24485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244852
Ave neighs/atom = 155.60650
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 = 292.804741834268, Press = 1.13559118846232
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58369.444   -58369.444    -58676.79    -58676.79    297.25308    297.25308    45511.051    45511.051    4415.1011    4415.1011 
   30000   -58367.495   -58367.495   -58675.717   -58675.717    298.10069    298.10069    45542.536    45542.536    1632.8548    1632.8548 
Loop time of 129.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.666 ns/day, 36.022 hours/ns, 7.711 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    | 128.9      | 128.9      | 128.9      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09181    | 0.09181    | 0.09181    |   0.0 |  0.07
Output  | 0.00013196 | 0.00013196 | 0.00013196 |   0.0 |  0.00
Modify  | 0.60052    | 0.60052    | 0.60052    |   0.0 |  0.46
Other   |            | 0.0867     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24551e+06 ave 1.24551e+06 max 1.24551e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245514
Ave neighs/atom = 155.68925
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 = 292.824795568181, Press = -1.47449432382629
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58367.495   -58367.495   -58675.717   -58675.717    298.10069    298.10069    45542.536    45542.536    1632.8548    1632.8548 
   31000    -58373.57    -58373.57   -58673.459   -58673.459    290.04172    290.04172    45569.205    45569.205   -1182.6718   -1182.6718 
Loop time of 129.911 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.665 ns/day, 36.086 hours/ns, 7.698 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    | 129.13     | 129.13     | 129.13     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091309   | 0.091309   | 0.091309   |   0.0 |  0.07
Output  | 0.00013257 | 0.00013257 | 0.00013257 |   0.0 |  0.00
Modify  | 0.60251    | 0.60251    | 0.60251    |   0.0 |  0.46
Other   |            | 0.08653    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24419e+06 ave 1.24419e+06 max 1.24419e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244186
Ave neighs/atom = 155.52325
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 = 292.889594820638, Press = 0.112462220622133
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -58373.57    -58373.57   -58673.459   -58673.459    290.04172    290.04172    45569.205    45569.205   -1182.6718   -1182.6718 
   32000   -58363.769   -58363.769   -58669.887   -58669.887     296.0661     296.0661    45581.317    45581.317   -1898.1033   -1898.1033 
Loop time of 129.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.667 ns/day, 35.959 hours/ns, 7.725 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    | 128.67     | 128.67     | 128.67     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09112    | 0.09112    | 0.09112    |   0.0 |  0.07
Output  | 0.00013224 | 0.00013224 | 0.00013224 |   0.0 |  0.00
Modify  | 0.6002     | 0.6002     | 0.6002     |   0.0 |  0.46
Other   |            | 0.08655    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24332e+06 ave 1.24332e+06 max 1.24332e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243318
Ave neighs/atom = 155.41475
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 = 292.928555840928, Press = 1.44910785719066
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58363.769   -58363.769   -58669.887   -58669.887     296.0661     296.0661    45581.317    45581.317   -1898.1033   -1898.1033 
   33000   -58373.753   -58373.753   -58675.139   -58675.139     291.4898     291.4898    45573.052    45573.052   -1550.4478   -1550.4478 
Loop time of 129.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.668 ns/day, 35.941 hours/ns, 7.729 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    | 128.61     | 128.61     | 128.61     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091456   | 0.091456   | 0.091456   |   0.0 |  0.07
Output  | 0.00015149 | 0.00015149 | 0.00015149 |   0.0 |  0.00
Modify  | 0.60128    | 0.60128    | 0.60128    |   0.0 |  0.46
Other   |            | 0.08643    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24289e+06 ave 1.24289e+06 max 1.24289e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1242892
Ave neighs/atom = 155.36150
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 = 292.957025134788, Press = 2.79233880717818
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58373.753   -58373.753   -58675.139   -58675.139     291.4898     291.4898    45573.052    45573.052   -1550.4478   -1550.4478 
   34000   -58373.599   -58373.599   -58676.366   -58676.366    292.82428    292.82428    45553.483    45553.483    522.04713    522.04713 
Loop time of 128.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.670 ns/day, 35.814 hours/ns, 7.756 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    | 128.15     | 128.15     | 128.15     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09126    | 0.09126    | 0.09126    |   0.0 |  0.07
Output  | 0.00013364 | 0.00013364 | 0.00013364 |   0.0 |  0.00
Modify  | 0.60157    | 0.60157    | 0.60157    |   0.0 |  0.47
Other   |            | 0.0867     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24308e+06 ave 1.24308e+06 max 1.24308e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243082
Ave neighs/atom = 155.38525
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 = 292.964261683093, Press = 4.88613462739671
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58373.599   -58373.599   -58676.366   -58676.366    292.82428    292.82428    45553.483    45553.483    522.04713    522.04713 
   35000    -58370.22    -58370.22    -58678.14    -58678.14    297.80844    297.80844    45499.215    45499.215    5515.2111    5515.2111 
Loop time of 127.252 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.679 ns/day, 35.348 hours/ns, 7.858 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    | 126.49     | 126.49     | 126.49     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090433   | 0.090433   | 0.090433   |   0.0 |  0.07
Output  | 0.00013453 | 0.00013453 | 0.00013453 |   0.0 |  0.00
Modify  | 0.58845    | 0.58845    | 0.58845    |   0.0 |  0.46
Other   |            | 0.08396    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24395e+06 ave 1.24395e+06 max 1.24395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1243952
Ave neighs/atom = 155.49400
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 = 292.976737979711, Press = 4.81017061028679
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -58370.22    -58370.22    -58678.14    -58678.14    297.80844    297.80844    45499.215    45499.215    5515.2111    5515.2111 
   36000   -58375.386   -58375.386   -58681.688   -58681.688    296.24394    296.24394    45527.599    45527.599    2767.1031    2767.1031 
Loop time of 122.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.028 hours/ns, 8.163 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.77     | 121.77     | 121.77     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086658   | 0.086658   | 0.086658   |   0.0 |  0.07
Output  | 0.00013265 | 0.00013265 | 0.00013265 |   0.0 |  0.00
Modify  | 0.56604    | 0.56604    | 0.56604    |   0.0 |  0.46
Other   |            | 0.08126    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24550e+06 ave  1.2455e+06 max  1.2455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1245500
Ave neighs/atom = 155.68750
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 = 292.976068127234, Press = 1.14266058218078
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 = 5.8838
  ghost atom cutoff = 5.8838
  binsize = 2.9419, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.883800000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58375.386   -58375.386   -58681.688   -58681.688    296.24394    296.24394    45527.599    45527.599    2767.1031    2767.1031 
   37000   -58368.662   -58368.662   -58671.995   -58671.995    293.37299    293.37299    45551.592    45551.592    701.57808    701.57808 
Loop time of 122.863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.703 ns/day, 34.128 hours/ns, 8.139 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.13     | 122.13     | 122.13     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087598   | 0.087598   | 0.087598   |   0.0 |  0.07
Output  | 0.00015068 | 0.00015068 | 0.00015068 |   0.0 |  0.00
Modify  | 0.56789    | 0.56789    | 0.56789    |   0.0 |  0.46
Other   |            | 0.08177    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.24494e+06 ave 1.24494e+06 max 1.24494e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1244944
Ave neighs/atom = 155.61800
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45557.6679505849

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0