# 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 = 0.008 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_TiAlC__MO_736419017411_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_736419017411_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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 401.664 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.573 hours/ns, 2.490 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.72     | 399.72     | 399.72     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31257    | 0.31257    | 0.31257    |   0.0 |  0.08
Output  | 0.00030166 | 0.00030166 | 0.00030166 |   0.0 |  0.00
Modify  | 1.4561     | 1.4561     | 1.4561     |   0.0 |  0.36
Other   |            | 0.1795     |            |       |  0.04

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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 398.247 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.624 hours/ns, 2.511 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.34     | 396.34     | 396.34     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30031    | 0.30031    | 0.30031    |   0.0 |  0.08
Output  | 0.00026526 | 0.00026526 | 0.00026526 |   0.0 |  0.00
Modify  | 1.4331     | 1.4331     | 1.4331     |   0.0 |  0.36
Other   |            | 0.177      |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 398.464 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.684 hours/ns, 2.510 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.54     | 396.54     | 396.54     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30191    | 0.30191    | 0.30191    |   0.0 |  0.08
Output  | 0.00026835 | 0.00026835 | 0.00026835 |   0.0 |  0.00
Modify  | 1.442      | 1.442      | 1.442      |   0.0 |  0.36
Other   |            | 0.1786     |            |       |  0.04

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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 397.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.297 hours/ns, 2.518 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    | 395.16     | 395.16     | 395.16     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29791    | 0.29791    | 0.29791    |   0.0 |  0.08
Output  | 0.0003118  | 0.0003118  | 0.0003118  |   0.0 |  0.00
Modify  | 1.4339     | 1.4339     | 1.4339     |   0.0 |  0.36
Other   |            | 0.1777     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 394.696 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.638 hours/ns, 2.534 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 392.79     | 392.79     | 392.79     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29909    | 0.29909    | 0.29909    |   0.0 |  0.08
Output  | 0.00030012 | 0.00030012 | 0.00030012 |   0.0 |  0.00
Modify  | 1.4285     | 1.4285     | 1.4285     |   0.0 |  0.36
Other   |            | 0.177      |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.017547817657, Press = 952.706744965395
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 395.439 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 109.844 hours/ns, 2.529 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    | 393.49     | 393.49     | 393.49     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29943    | 0.29943    | 0.29943    |   0.0 |  0.08
Output  | 0.0002706  | 0.0002706  | 0.0002706  |   0.0 |  0.00
Modify  | 1.474      | 1.474      | 1.474      |   0.0 |  0.37
Other   |            | 0.1774     |            |       |  0.04

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 = 292.774094838471, Press = 130.581646554856
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 399.393 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 110.943 hours/ns, 2.504 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    | 397.45     | 397.45     | 397.45     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29863    | 0.29863    | 0.29863    |   0.0 |  0.07
Output  | 0.00031014 | 0.00031014 | 0.00031014 |   0.0 |  0.00
Modify  | 1.4704     | 1.4704     | 1.4704     |   0.0 |  0.37
Other   |            | 0.1776     |            |       |  0.04

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 = 292.962362045138, Press = 30.3279016997614
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 400.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.130 hours/ns, 2.500 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 398.1      | 398.1      | 398.1      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30169    | 0.30169    | 0.30169    |   0.0 |  0.08
Output  | 0.0002289  | 0.0002289  | 0.0002289  |   0.0 |  0.00
Modify  | 1.4834     | 1.4834     | 1.4834     |   0.0 |  0.37
Other   |            | 0.178      |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 6.85995094782782
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 405.538 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.649 hours/ns, 2.466 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    | 403.58     | 403.58     | 403.58     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29934    | 0.29934    | 0.29934    |   0.0 |  0.07
Output  | 0.00023038 | 0.00023038 | 0.00023038 |   0.0 |  0.00
Modify  | 1.477      | 1.477      | 1.477      |   0.0 |  0.36
Other   |            | 0.178      |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 293.014199328983, Press = 3.58186888041913
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 403.815 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.171 hours/ns, 2.476 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.83     | 401.83     | 401.83     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30471    | 0.30471    | 0.30471    |   0.0 |  0.08
Output  | 0.00022898 | 0.00022898 | 0.00022898 |   0.0 |  0.00
Modify  | 1.5016     | 1.5016     | 1.5016     |   0.0 |  0.37
Other   |            | 0.1804     |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 4.22694508866122
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 402 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.667 hours/ns, 2.488 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.02     | 400.02     | 400.02     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30287    | 0.30287    | 0.30287    |   0.0 |  0.08
Output  | 0.00028843 | 0.00028843 | 0.00028843 |   0.0 |  0.00
Modify  | 1.4938     | 1.4938     | 1.4938     |   0.0 |  0.37
Other   |            | 0.1796     |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 292.998682966592, Press = 12.1740446832684
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 401.138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.427 hours/ns, 2.493 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.16     | 399.16     | 399.16     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30357    | 0.30357    | 0.30357    |   0.0 |  0.08
Output  | 0.00022824 | 0.00022824 | 0.00022824 |   0.0 |  0.00
Modify  | 1.4909     | 1.4909     | 1.4909     |   0.0 |  0.37
Other   |            | 0.1793     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.961687843394, Press = 20.4613760447493
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 406.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 112.955 hours/ns, 2.459 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.63     | 404.63     | 404.63     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30739    | 0.30739    | 0.30739    |   0.0 |  0.08
Output  | 0.0003152  | 0.0003152  | 0.0003152  |   0.0 |  0.00
Modify  | 1.5174     | 1.5174     | 1.5174     |   0.0 |  0.37
Other   |            | 0.1805     |            |       |  0.04

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 = 292.849784487748, Press = 13.8869114297154
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 411.822 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.210 ns/day, 114.395 hours/ns, 2.428 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.79     | 409.79     | 409.79     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30779    | 0.30779    | 0.30779    |   0.0 |  0.07
Output  | 0.00033244 | 0.00033244 | 0.00033244 |   0.0 |  0.00
Modify  | 1.5421     | 1.5421     | 1.5421     |   0.0 |  0.37
Other   |            | 0.1831     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.830838851817, Press = 5.32296215991689
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 405.415 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.615 hours/ns, 2.467 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    | 403.41     | 403.41     | 403.41     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3062     | 0.3062     | 0.3062     |   0.0 |  0.08
Output  | 0.0002415  | 0.0002415  | 0.0002415  |   0.0 |  0.00
Modify  | 1.5198     | 1.5198     | 1.5198     |   0.0 |  0.37
Other   |            | 0.1815     |            |       |  0.04

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 = 292.76248983296, Press = 0.282392245036095
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 410.381 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.995 hours/ns, 2.437 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    | 408.34     | 408.34     | 408.34     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30889    | 0.30889    | 0.30889    |   0.0 |  0.08
Output  | 0.00023441 | 0.00023441 | 0.00023441 |   0.0 |  0.00
Modify  | 1.5509     | 1.5509     | 1.5509     |   0.0 |  0.38
Other   |            | 0.1842     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.749894145342, Press = -1.17922520972961
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 407.119 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.089 hours/ns, 2.456 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.1      | 405.1      | 405.1      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30857    | 0.30857    | 0.30857    |   0.0 |  0.08
Output  | 0.00023949 | 0.00023949 | 0.00023949 |   0.0 |  0.00
Modify  | 1.5265     | 1.5265     | 1.5265     |   0.0 |  0.37
Other   |            | 0.1822     |            |       |  0.04

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 = 292.799660002566, Press = 0.59617539573141
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 404.946 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.485 hours/ns, 2.469 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    | 402.94     | 402.94     | 402.94     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30777    | 0.30777    | 0.30777    |   0.0 |  0.08
Output  | 0.00023146 | 0.00023146 | 0.00023146 |   0.0 |  0.00
Modify  | 1.5155     | 1.5155     | 1.5155     |   0.0 |  0.37
Other   |            | 0.1804     |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 292.879734684978, Press = 5.77033402591366
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 402.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.683 hours/ns, 2.487 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.08     | 400.08     | 400.08     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30357    | 0.30357    | 0.30357    |   0.0 |  0.08
Output  | 0.00031316 | 0.00031316 | 0.00031316 |   0.0 |  0.00
Modify  | 1.4974     | 1.4974     | 1.4974     |   0.0 |  0.37
Other   |            | 0.1806     |            |       |  0.04

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 = 292.969502541401, Press = 9.2928073201806
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 406.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.849 hours/ns, 2.461 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    | 404.25     | 404.25     | 404.25     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30554    | 0.30554    | 0.30554    |   0.0 |  0.08
Output  | 0.00022936 | 0.00022936 | 0.00022936 |   0.0 |  0.00
Modify  | 1.5202     | 1.5202     | 1.5202     |   0.0 |  0.37
Other   |            | 0.1803     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.953699227581, Press = 5.87160241033224
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 406.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.871 hours/ns, 2.461 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    | 404.33     | 404.33     | 404.33     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30713    | 0.30713    | 0.30713    |   0.0 |  0.08
Output  | 0.00022596 | 0.00022596 | 0.00022596 |   0.0 |  0.00
Modify  | 1.5183     | 1.5183     | 1.5183     |   0.0 |  0.37
Other   |            | 0.1821     |            |       |  0.04

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 = 292.946253225576, Press = 3.42771794291528
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 410.236 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.954 hours/ns, 2.438 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.21     | 408.21     | 408.21     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30698    | 0.30698    | 0.30698    |   0.0 |  0.07
Output  | 0.00027374 | 0.00027374 | 0.00027374 |   0.0 |  0.00
Modify  | 1.5324     | 1.5324     | 1.5324     |   0.0 |  0.37
Other   |            | 0.1831     |            |       |  0.04

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:  1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264006
Ave neighs/atom = 158.00075
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 = 292.859550045906, Press = 2.03971564334355
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    116.14366    116.14366 
Loop time of 403.406 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.057 hours/ns, 2.479 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    | 401.41     | 401.41     | 401.41     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30446    | 0.30446    | 0.30446    |   0.0 |  0.08
Output  | 0.00023296 | 0.00023296 | 0.00023296 |   0.0 |  0.00
Modify  | 1.5061     | 1.5061     | 1.5061     |   0.0 |  0.37
Other   |            | 0.1802     |            |       |  0.04

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 = 292.864579605133, Press = -0.954129165985423
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    116.14366    116.14366 
   24000    -58371.67    -58371.67   -58674.728   -58674.728    293.10675    293.10675    45595.526    45595.526   -3602.4215   -3602.4215 
Loop time of 409.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.750 hours/ns, 2.442 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    | 407.47     | 407.47     | 407.47     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30687    | 0.30687    | 0.30687    |   0.0 |  0.07
Output  | 0.00023531 | 0.00023531 | 0.00023531 |   0.0 |  0.00
Modify  | 1.5396     | 1.5396     | 1.5396     |   0.0 |  0.38
Other   |            | 0.1831     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.799151627021, Press = -1.6720579351856
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 408.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.403 hours/ns, 2.449 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    | 406.23     | 406.23     | 406.23     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3069     | 0.3069     | 0.3069     |   0.0 |  0.08
Output  | 0.00034192 | 0.00034192 | 0.00034192 |   0.0 |  0.00
Modify  | 1.5301     | 1.5301     | 1.5301     |   0.0 |  0.37
Other   |            | 0.1824     |            |       |  0.04

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 = 292.800659457668, Press = 2.55905296168102
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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 408.636 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.211 ns/day, 113.510 hours/ns, 2.447 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    | 406.63     | 406.63     | 406.63     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30479    | 0.30479    | 0.30479    |   0.0 |  0.07
Output  | 0.0002327  | 0.0002327  | 0.0002327  |   0.0 |  0.00
Modify  | 1.523      | 1.523      | 1.523      |   0.0 |  0.37
Other   |            | 0.1814     |            |       |  0.04

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 = 292.815852631172, Press = 3.79268105325991
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    304.45015    304.45015 
Loop time of 407.834 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.287 hours/ns, 2.452 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    | 405.82     | 405.82     | 405.82     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30713    | 0.30713    | 0.30713    |   0.0 |  0.08
Output  | 0.00027575 | 0.00027575 | 0.00027575 |   0.0 |  0.00
Modify  | 1.5258     | 1.5258     | 1.5258     |   0.0 |  0.37
Other   |            | 0.182      |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 292.802097978392, Press = 4.07002651160523
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    304.45015    304.45015 
   28000   -58378.216   -58378.216   -58677.184   -58677.184    289.15083    289.15083    45536.269    45536.269    1851.5935    1851.5935 
Loop time of 405.662 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.213 ns/day, 112.684 hours/ns, 2.465 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    | 403.64     | 403.64     | 403.64     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30681    | 0.30681    | 0.30681    |   0.0 |  0.08
Output  | 0.00022907 | 0.00022907 | 0.00022907 |   0.0 |  0.00
Modify  | 1.5302     | 1.5302     | 1.5302     |   0.0 |  0.38
Other   |            | 0.1822     |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 292.78099714699, Press = 3.58160251830913
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    289.15083    289.15083    45536.269    45536.269    1851.5935    1851.5935 
   29000   -58369.445   -58369.445    -58676.79    -58676.79    297.25286    297.25286    45511.051    45511.051    4415.1042    4415.1042 
Loop time of 404.176 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.271 hours/ns, 2.474 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    | 402.19     | 402.19     | 402.19     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30424    | 0.30424    | 0.30424    |   0.0 |  0.08
Output  | 0.00023272 | 0.00023272 | 0.00023272 |   0.0 |  0.00
Modify  | 1.5036     | 1.5036     | 1.5036     |   0.0 |  0.37
Other   |            | 0.1792     |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 292.804744806843, Press = 1.13557588465011
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58369.445   -58369.445    -58676.79    -58676.79    297.25286    297.25286    45511.051    45511.051    4415.1042    4415.1042 
   30000   -58367.495   -58367.495   -58675.717   -58675.717    298.10061    298.10061    45542.536    45542.536    1632.8487    1632.8487 
Loop time of 408.381 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.212 ns/day, 113.439 hours/ns, 2.449 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    | 406.38     | 406.38     | 406.38     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30333    | 0.30333    | 0.30333    |   0.0 |  0.07
Output  | 0.00022871 | 0.00022871 | 0.00022871 |   0.0 |  0.00
Modify  | 1.5157     | 1.5157     | 1.5157     |   0.0 |  0.37
Other   |            | 0.1821     |            |       |  0.04

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 = 292.82480170893, Press = -1.47449408600525
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    298.10061    298.10061    45542.536    45542.536    1632.8487    1632.8487 
   31000    -58373.57    -58373.57   -58673.459   -58673.459    290.04167    290.04167    45569.205    45569.205   -1182.6743   -1182.6743 
Loop time of 402.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.682 hours/ns, 2.487 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.07     | 400.07     | 400.07     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30492    | 0.30492    | 0.30492    |   0.0 |  0.08
Output  | 0.00029092 | 0.00029092 | 0.00029092 |   0.0 |  0.00
Modify  | 1.4973     | 1.4973     | 1.4973     |   0.0 |  0.37
Other   |            | 0.1791     |            |       |  0.04

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 = 292.889600300999, Press = 0.112465161509911
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    290.04167    290.04167    45569.205    45569.205   -1182.6743   -1182.6743 
   32000   -58363.769   -58363.769   -58669.887   -58669.887    296.06598    296.06598    45581.317    45581.317   -1898.0978   -1898.0978 
Loop time of 404.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.394 hours/ns, 2.471 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.6      | 402.6      | 402.6      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30626    | 0.30626    | 0.30626    |   0.0 |  0.08
Output  | 0.00028171 | 0.00028171 | 0.00028171 |   0.0 |  0.00
Modify  | 1.5259     | 1.5259     | 1.5259     |   0.0 |  0.38
Other   |            | 0.1812     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.92856420074, Press = 1.4491091773904
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    296.06598    296.06598    45581.317    45581.317   -1898.0978   -1898.0978 
   33000    -58373.75    -58373.75   -58675.138   -58675.138    291.49078    291.49078    45573.055    45573.055   -1550.6053   -1550.6053 
Loop time of 403.395 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.054 hours/ns, 2.479 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    | 401.41     | 401.41     | 401.41     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30297    | 0.30297    | 0.30297    |   0.0 |  0.08
Output  | 0.00030829 | 0.00030829 | 0.00030829 |   0.0 |  0.00
Modify  | 1.4988     | 1.4988     | 1.4988     |   0.0 |  0.37
Other   |            | 0.1793     |            |       |  0.04

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 = 1264004
Ave neighs/atom = 158.00050
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 = 292.957020680285, Press = 2.79237778338439
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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    -58373.75    -58373.75   -58675.138   -58675.138    291.49078    291.49078    45573.055    45573.055   -1550.6053   -1550.6053 
   34000     -58373.6     -58373.6   -58676.366   -58676.366    292.82404    292.82404    45553.486    45553.486    521.74579    521.74579 
Loop time of 402.379 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.772 hours/ns, 2.485 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.39     | 400.39     | 400.39     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30465    | 0.30465    | 0.30465    |   0.0 |  0.08
Output  | 0.00028565 | 0.00028565 | 0.00028565 |   0.0 |  0.00
Modify  | 1.5056     | 1.5056     | 1.5056     |   0.0 |  0.37
Other   |            | 0.1813     |            |       |  0.05

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:  1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264006
Ave neighs/atom = 158.00075
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 = 292.964254124003, Press = 4.88618121398036
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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     -58373.6     -58373.6   -58676.366   -58676.366    292.82404    292.82404    45553.486    45553.486    521.74579    521.74579 
   35000   -58370.204   -58370.204   -58678.132   -58678.132    297.81662    297.81662    45499.225    45499.225    5514.7793    5514.7793 
Loop time of 404.286 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.302 hours/ns, 2.473 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    | 402.27     | 402.27     | 402.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30595    | 0.30595    | 0.30595    |   0.0 |  0.08
Output  | 0.00022949 | 0.00022949 | 0.00022949 |   0.0 |  0.00
Modify  | 1.5242     | 1.5242     | 1.5242     |   0.0 |  0.38
Other   |            | 0.1809     |            |       |  0.04

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 = 292.976637507577, Press = 4.81127905196151
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58370.204   -58370.204   -58678.132   -58678.132    297.81662    297.81662    45499.225    45499.225    5514.7793    5514.7793 
   36000   -58375.416   -58375.416   -58681.703   -58681.703    296.22961    296.22961    45527.586    45527.586    2767.3484    2767.3484 
Loop time of 403.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 112.081 hours/ns, 2.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.49     | 401.49     | 401.49     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30433    | 0.30433    | 0.30433    |   0.0 |  0.08
Output  | 0.00022677 | 0.00022677 | 0.00022677 |   0.0 |  0.00
Modify  | 1.5117     | 1.5117     | 1.5117     |   0.0 |  0.37
Other   |            | 0.1809     |            |       |  0.04

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 = 1264002
Ave neighs/atom = 158.00025
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 = 292.976177540895, Press = 1.14256382194779
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      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   -58375.416   -58375.416   -58681.703   -58681.703    296.22961    296.22961    45527.586    45527.586    2767.3484    2767.3484 
   37000   -58368.881   -58368.881   -58672.107   -58672.107    293.26933    293.26933    45551.514    45551.514    701.43981    701.43981 
Loop time of 402.887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.214 ns/day, 111.913 hours/ns, 2.482 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.89     | 400.89     | 400.89     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30633    | 0.30633    | 0.30633    |   0.0 |  0.08
Output  | 0.00031644 | 0.00031644 | 0.00031644 |   0.0 |  0.00
Modify  | 1.5097     | 1.5097     | 1.5097     |   0.0 |  0.37
Other   |            | 0.1802     |            |       |  0.04

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"
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
45557.6673409675

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0