# 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 4.0415970236062995*${_u_distance}
variable latticeconst_converted equal 4.0415970236062995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0415970236063
Lattice spacing in x,y,z = 4.0415970 4.0415970 4.0415970
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 (40.415970 40.415970 40.415970)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66017.4928574219    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66017.4928574219*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66017.4928574219 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 14 14 14
  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) = 4.525 | 4.525 | 4.525 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13306.946   -13306.946   -13479.155   -13479.155       333.15       333.15    66017.493    66017.493    2786.2276    2786.2276 
    1000   -13106.398   -13106.398   -13292.447   -13292.447    359.92311    359.92311     68407.98     68407.98   -953.11893   -953.11893 
Loop time of 265.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.688 hours/ns, 3.770 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    | 264.88     | 264.88     | 264.88     |   0.0 | 99.85
Neigh   | 0.031206   | 0.031206   | 0.031206   |   0.0 |  0.01
Comm    | 0.038817   | 0.038817   | 0.038817   |   0.0 |  0.01
Output  | 0.00024047 | 0.00024047 | 0.00024047 |   0.0 |  0.00
Modify  | 0.29153    | 0.29153    | 0.29153    |   0.0 |  0.11
Other   |            | 0.03813    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3979.00 ave        3979 max        3979 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:      215958.0 ave      215958 max      215958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215958
Ave neighs/atom = 53.989500
Neighbor list builds = 1
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13106.398   -13106.398   -13292.447   -13292.447    359.92311    359.92311     68407.98     68407.98   -953.11893   -953.11893 
    2000   -13131.877   -13131.877   -13298.418   -13298.418    322.18378    322.18378    68253.681    68253.681    352.15948    352.15948 
Loop time of 264.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.357 hours/ns, 3.787 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    | 263.72     | 263.72     | 263.72     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037619   | 0.037619   | 0.037619   |   0.0 |  0.01
Output  | 0.00012849 | 0.00012849 | 0.00012849 |   0.0 |  0.00
Modify  | 0.28882    | 0.28882    | 0.28882    |   0.0 |  0.11
Other   |            | 0.03656    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4138.00 ave        4138 max        4138 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:      215130.0 ave      215130 max      215130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215130
Ave neighs/atom = 53.782500
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13131.877   -13131.877   -13298.418   -13298.418    322.18378    322.18378    68253.681    68253.681    352.15948    352.15948 
    3000   -13115.835   -13115.835   -13293.281   -13293.281    343.28136    343.28136    68369.736    68369.736   -638.61558   -638.61558 
Loop time of 264.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.508 hours/ns, 3.779 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    | 264.27     | 264.27     | 264.27     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037637   | 0.037637   | 0.037637   |   0.0 |  0.01
Output  | 0.00012546 | 0.00012546 | 0.00012546 |   0.0 |  0.00
Modify  | 0.28784    | 0.28784    | 0.28784    |   0.0 |  0.11
Other   |            | 0.03686    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4155.00 ave        4155 max        4155 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:      215202.0 ave      215202 max      215202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215202
Ave neighs/atom = 53.800500
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13115.835   -13115.835   -13293.281   -13293.281    343.28136    343.28136    68369.736    68369.736   -638.61558   -638.61558 
    4000   -13126.591   -13126.591   -13298.277   -13298.277    332.13897    332.13897     68301.53     68301.53   -501.66413   -501.66413 
Loop time of 264.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.560 hours/ns, 3.776 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    | 264.45     | 264.45     | 264.45     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037622   | 0.037622   | 0.037622   |   0.0 |  0.01
Output  | 0.00012907 | 0.00012907 | 0.00012907 |   0.0 |  0.00
Modify  | 0.28832    | 0.28832    | 0.28832    |   0.0 |  0.11
Other   |            | 0.03666    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4130.00 ave        4130 max        4130 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:      215176.0 ave      215176 max      215176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215176
Ave neighs/atom = 53.794000
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13126.591   -13126.591   -13298.277   -13298.277    332.13897    332.13897     68301.53     68301.53   -501.66413   -501.66413 
    5000   -13120.448   -13120.448   -13291.801   -13291.801    331.49308    331.49308    68259.821    68259.821    931.65548    931.65548 
Loop time of 264.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.577 hours/ns, 3.775 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    | 264.51     | 264.51     | 264.51     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037646   | 0.037646   | 0.037646   |   0.0 |  0.01
Output  | 9.8732e-05 | 9.8732e-05 | 9.8732e-05 |   0.0 |  0.00
Modify  | 0.28895    | 0.28895    | 0.28895    |   0.0 |  0.11
Other   |            | 0.03647    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4131.00 ave        4131 max        4131 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:      215198.0 ave      215198 max      215198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215198
Ave neighs/atom = 53.799500
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 = 336.508225167875, Press = 314.755234967168
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13120.448   -13120.448   -13291.801   -13291.801    331.49308    331.49308    68259.821    68259.821    931.65548    931.65548 
    6000   -13123.243   -13123.243   -13295.082   -13295.082    332.43486    332.43486    68382.445    68382.445   -1074.7537   -1074.7537 
Loop time of 264.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.408 hours/ns, 3.784 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    | 263.89     | 263.89     | 263.89     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037862   | 0.037862   | 0.037862   |   0.0 |  0.01
Output  | 0.00011358 | 0.00011358 | 0.00011358 |   0.0 |  0.00
Modify  | 0.29909    | 0.29909    | 0.29909    |   0.0 |  0.11
Other   |            | 0.03725    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4114.00 ave        4114 max        4114 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:      215214.0 ave      215214 max      215214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215214
Ave neighs/atom = 53.803500
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 = 332.865783549779, Press = 29.8996070224567
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13123.243   -13123.243   -13295.082   -13295.082    332.43486    332.43486    68382.445    68382.445   -1074.7537   -1074.7537 
    7000   -13120.931   -13120.931   -13293.585   -13293.585    334.01121    334.01121    68286.828    68286.828    476.15845    476.15845 
Loop time of 265.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.844 hours/ns, 3.762 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    | 265.47     | 265.47     | 265.47     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037658   | 0.037658   | 0.037658   |   0.0 |  0.01
Output  | 0.00010174 | 0.00010174 | 0.00010174 |   0.0 |  0.00
Modify  | 0.29803    | 0.29803    | 0.29803    |   0.0 |  0.11
Other   |            | 0.03668    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4110.00 ave        4110 max        4110 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:      215110.0 ave      215110 max      215110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215110
Ave neighs/atom = 53.777500
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 = 333.134688245632, Press = -6.8156989623285
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13120.931   -13120.931   -13293.585   -13293.585    334.01121    334.01121    68286.828    68286.828    476.15845    476.15845 
    8000   -13125.345   -13125.345   -13296.185   -13296.185    330.49987    330.49987    68259.821    68259.821     604.8113     604.8113 
Loop time of 263.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.194 hours/ns, 3.795 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    | 263.13     | 263.13     | 263.13     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037692   | 0.037692   | 0.037692   |   0.0 |  0.01
Output  | 0.00010096 | 0.00010096 | 0.00010096 |   0.0 |  0.00
Modify  | 0.29737    | 0.29737    | 0.29737    |   0.0 |  0.11
Other   |            | 0.03706    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4135.00 ave        4135 max        4135 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:      215176.0 ave      215176 max      215176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215176
Ave neighs/atom = 53.794000
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 = 333.067332114844, Press = 13.8684280260209
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13125.345   -13125.345   -13296.185   -13296.185    330.49987    330.49987    68259.821    68259.821     604.8113     604.8113 
    9000   -13123.139   -13123.139   -13293.295   -13293.295    329.17953    329.17953    68376.444    68376.444   -1086.2334   -1086.2334 
Loop time of 263.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.189 hours/ns, 3.795 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    | 263.11     | 263.11     | 263.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037611   | 0.037611   | 0.037611   |   0.0 |  0.01
Output  | 0.00010994 | 0.00010994 | 0.00010994 |   0.0 |  0.00
Modify  | 0.29897    | 0.29897    | 0.29897    |   0.0 |  0.11
Other   |            | 0.03767    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4139.00 ave        4139 max        4139 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:      215264.0 ave      215264 max      215264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215264
Ave neighs/atom = 53.816000
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 = 333.067594810292, Press = 3.62212126351284
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13123.139   -13123.139   -13293.295   -13293.295    329.17953    329.17953    68376.444    68376.444   -1086.2334   -1086.2334 
   10000   -13123.224   -13123.224   -13294.639   -13294.639    331.61336    331.61336    68275.489    68275.489    745.68635    745.68635 
Loop time of 267.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.191 hours/ns, 3.744 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    | 266.71     | 266.71     | 266.71     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037525   | 0.037525   | 0.037525   |   0.0 |  0.01
Output  | 0.00011022 | 0.00011022 | 0.00011022 |   0.0 |  0.00
Modify  | 0.30131    | 0.30131    | 0.30131    |   0.0 |  0.11
Other   |            | 0.03687    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4099.00 ave        4099 max        4099 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:      215116.0 ave      215116 max      215116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215116
Ave neighs/atom = 53.779000
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 = 332.562278795747, Press = -1.06350460257451
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13123.224   -13123.224   -13294.639   -13294.639    331.61336    331.61336    68275.489    68275.489    745.68635    745.68635 
   11000   -13123.854   -13123.854   -13293.976   -13293.976    329.11315    329.11315    68323.929    68323.929    -240.4677    -240.4677 
Loop time of 265.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.823 hours/ns, 3.763 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    | 265.39     | 265.39     | 265.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037503   | 0.037503   | 0.037503   |   0.0 |  0.01
Output  | 0.00010225 | 0.00010225 | 0.00010225 |   0.0 |  0.00
Modify  | 0.29941    | 0.29941    | 0.29941    |   0.0 |  0.11
Other   |            | 0.03661    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4136.00 ave        4136 max        4136 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:      215114.0 ave      215114 max      215114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215114
Ave neighs/atom = 53.778500
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 = 332.478480143702, Press = 10.3308344378717
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13123.854   -13123.854   -13293.976   -13293.976    329.11315    329.11315    68323.929    68323.929    -240.4677    -240.4677 
   12000   -13119.333   -13119.333   -13290.124   -13290.124    330.40693    330.40693    68368.643    68368.643   -374.13144   -374.13144 
Loop time of 263.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.207 hours/ns, 3.794 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    | 263.17     | 263.17     | 263.17     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037585   | 0.037585   | 0.037585   |   0.0 |  0.01
Output  | 9.8941e-05 | 9.8941e-05 | 9.8941e-05 |   0.0 |  0.00
Modify  | 0.29823    | 0.29823    | 0.29823    |   0.0 |  0.11
Other   |            | 0.03682    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4093.00 ave        4093 max        4093 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:      215196.0 ave      215196 max      215196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215196
Ave neighs/atom = 53.799000
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 = 332.545033552839, Press = -0.0703244199903926
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13119.333   -13119.333   -13290.124   -13290.124    330.40693    330.40693    68368.643    68368.643   -374.13144   -374.13144 
   13000   -13121.122   -13121.122    -13295.81    -13295.81     337.9464     337.9464     68234.32     68234.32    1250.1159    1250.1159 
Loop time of 266.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.899 hours/ns, 3.759 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    | 265.66     | 265.66     | 265.66     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037416   | 0.037416   | 0.037416   |   0.0 |  0.01
Output  | 0.00010676 | 0.00010676 | 0.00010676 |   0.0 |  0.00
Modify  | 0.30019    | 0.30019    | 0.30019    |   0.0 |  0.11
Other   |            | 0.03684    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4094.00 ave        4094 max        4094 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:      215104.0 ave      215104 max      215104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215104
Ave neighs/atom = 53.776000
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 = 332.734532314718, Press = 2.93132141911978
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13121.122   -13121.122    -13295.81    -13295.81     337.9464     337.9464     68234.32     68234.32    1250.1159    1250.1159 
   14000   -13121.337   -13121.337   -13294.161   -13294.161    334.33983    334.33983    68378.344    68378.344   -1121.7265   -1121.7265 
Loop time of 263.488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.191 hours/ns, 3.795 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    | 263.12     | 263.12     | 263.12     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037962   | 0.037962   | 0.037962   |   0.0 |  0.01
Output  | 9.8252e-05 | 9.8252e-05 | 9.8252e-05 |   0.0 |  0.00
Modify  | 0.2973     | 0.2973     | 0.2973     |   0.0 |  0.11
Other   |            | 0.03706    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4185.00 ave        4185 max        4185 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:      215236.0 ave      215236 max      215236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215236
Ave neighs/atom = 53.809000
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 = 333.006361951575, Press = 4.02066969150622
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13121.337   -13121.337   -13294.161   -13294.161    334.33983    334.33983    68378.344    68378.344   -1121.7265   -1121.7265 
   15000   -13120.769   -13120.769   -13290.407   -13290.407    328.17562    328.17562    68325.294    68325.294    227.52683    227.52683 
Loop time of 265.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.675 hours/ns, 3.770 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    | 264.85     | 264.85     | 264.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038131   | 0.038131   | 0.038131   |   0.0 |  0.01
Output  | 0.00010094 | 0.00010094 | 0.00010094 |   0.0 |  0.00
Modify  | 0.29916    | 0.29916    | 0.29916    |   0.0 |  0.11
Other   |            | 0.03703    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4128.00 ave        4128 max        4128 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:      215030.0 ave      215030 max      215030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215030
Ave neighs/atom = 53.757500
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 = 333.045364329736, Press = -2.45119844352611
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13120.769   -13120.769   -13290.407   -13290.407    328.17562    328.17562    68325.294    68325.294    227.52683    227.52683 
   16000   -13124.812   -13124.812   -13296.098   -13296.098    331.36537    331.36537    68234.568    68234.568    1003.8656    1003.8656 
Loop time of 268.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.711 hours/ns, 3.718 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.58     | 268.58     | 268.58     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038249   | 0.038249   | 0.038249   |   0.0 |  0.01
Output  | 0.00010209 | 0.00010209 | 0.00010209 |   0.0 |  0.00
Modify  | 0.30294    | 0.30294    | 0.30294    |   0.0 |  0.11
Other   |            | 0.03776    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4134.00 ave        4134 max        4134 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:      215154.0 ave      215154 max      215154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215154
Ave neighs/atom = 53.788500
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 = 333.260268951383, Press = 5.38631489664711
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13124.812   -13124.812   -13296.098   -13296.098    331.36537    331.36537    68234.568    68234.568    1003.8656    1003.8656 
   17000   -13120.332   -13120.332   -13294.295   -13294.295    336.54346    336.54346    68408.173    68408.173   -1265.6387   -1265.6387 
Loop time of 264.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.582 hours/ns, 3.775 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    | 264.52     | 264.52     | 264.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037684   | 0.037684   | 0.037684   |   0.0 |  0.01
Output  | 9.8695e-05 | 9.8695e-05 | 9.8695e-05 |   0.0 |  0.00
Modify  | 0.29909    | 0.29909    | 0.29909    |   0.0 |  0.11
Other   |            | 0.03719    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4109.00 ave        4109 max        4109 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:      215220.0 ave      215220 max      215220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215220
Ave neighs/atom = 53.805000
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 = 333.289573677756, Press = 1.86246304252194
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13120.332   -13120.332   -13294.295   -13294.295    336.54346    336.54346    68408.173    68408.173   -1265.6387   -1265.6387 
   18000   -13124.177   -13124.177     -13293.4     -13293.4    327.37313    327.37313    68292.595    68292.595    308.05043    308.05043 
Loop time of 263.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.192 hours/ns, 3.795 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    | 263.12     | 263.12     | 263.12     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037499   | 0.037499   | 0.037499   |   0.0 |  0.01
Output  | 9.7297e-05 | 9.7297e-05 | 9.7297e-05 |   0.0 |  0.00
Modify  | 0.29722    | 0.29722    | 0.29722    |   0.0 |  0.11
Other   |            | 0.0367     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4107.00 ave        4107 max        4107 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:      215104.0 ave      215104 max      215104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215104
Ave neighs/atom = 53.776000
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 = 333.305355196096, Press = -0.609457295700643
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13124.177   -13124.177     -13293.4     -13293.4    327.37313    327.37313    68292.595    68292.595    308.05043    308.05043 
   19000   -13119.472   -13119.472   -13294.197   -13294.197    338.01747    338.01747    68310.512    68310.512    112.42174    112.42174 
Loop time of 262.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.992 hours/ns, 3.806 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.4      | 262.4      | 262.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036924   | 0.036924   | 0.036924   |   0.0 |  0.01
Output  | 9.9886e-05 | 9.9886e-05 | 9.9886e-05 |   0.0 |  0.00
Modify  | 0.29426    | 0.29426    | 0.29426    |   0.0 |  0.11
Other   |            | 0.03636    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4109.00 ave        4109 max        4109 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:      215158.0 ave      215158 max      215158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215158
Ave neighs/atom = 53.789500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.139025351712, Press = 1.90697654781314
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13119.472   -13119.472   -13294.197   -13294.197    338.01747    338.01747    68310.512    68310.512    112.42174    112.42174 
   20000    -13124.61    -13124.61   -13294.698   -13294.698    329.04737    329.04737    68346.668    68346.668   -407.04095   -407.04095 
Loop time of 263.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.253 hours/ns, 3.792 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    | 263.34     | 263.34     | 263.34     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037749   | 0.037749   | 0.037749   |   0.0 |  0.01
Output  | 0.00011131 | 0.00011131 | 0.00011131 |   0.0 |  0.00
Modify  | 0.29853    | 0.29853    | 0.29853    |   0.0 |  0.11
Other   |            | 0.03732    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4156.00 ave        4156 max        4156 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:      215146.0 ave      215146 max      215146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215146
Ave neighs/atom = 53.786500
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 = 333.178237486378, Press = 1.78947958461701
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13124.61    -13124.61   -13294.698   -13294.698    329.04737    329.04737    68346.668    68346.668   -407.04095   -407.04095 
   21000   -13119.317   -13119.317   -13293.592   -13293.592    337.14618    337.14618    68313.707    68313.707    152.63188    152.63188 
Loop time of 264.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.448 hours/ns, 3.782 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    | 264.04     | 264.04     | 264.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037645   | 0.037645   | 0.037645   |   0.0 |  0.01
Output  | 0.00010767 | 0.00010767 | 0.00010767 |   0.0 |  0.00
Modify  | 0.29947    | 0.29947    | 0.29947    |   0.0 |  0.11
Other   |            | 0.03783    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4148.00 ave        4148 max        4148 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:      215190.0 ave      215190 max      215190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215190
Ave neighs/atom = 53.797500
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 = 333.281267731898, Press = -0.90432780350422
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13119.317   -13119.317   -13293.592   -13293.592    337.14618    337.14618    68313.707    68313.707    152.63188    152.63188 
   22000   -13123.843   -13123.843   -13293.619   -13293.619    328.44378    328.44378    68242.909    68242.909    1264.6387    1264.6387 
Loop time of 261.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.733 hours/ns, 3.819 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    | 261.47     | 261.47     | 261.47     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037252   | 0.037252   | 0.037252   |   0.0 |  0.01
Output  | 0.00010261 | 0.00010261 | 0.00010261 |   0.0 |  0.00
Modify  | 0.29473    | 0.29473    | 0.29473    |   0.0 |  0.11
Other   |            | 0.03668    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4143.00 ave        4143 max        4143 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:      215080.0 ave      215080 max      215080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215080
Ave neighs/atom = 53.770000
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 = 333.335007286246, Press = 3.26636728321517
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13123.843   -13123.843   -13293.619   -13293.619    328.44378    328.44378    68242.909    68242.909    1264.6387    1264.6387 
   23000   -13129.138   -13129.138   -13296.264   -13296.264    323.31559    323.31559    68393.448    68393.448   -1299.9043   -1299.9043 
Loop time of 261.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.568 hours/ns, 3.828 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    | 260.88     | 260.88     | 260.88     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037092   | 0.037092   | 0.037092   |   0.0 |  0.01
Output  | 9.9556e-05 | 9.9556e-05 | 9.9556e-05 |   0.0 |  0.00
Modify  | 0.29496    | 0.29496    | 0.29496    |   0.0 |  0.11
Other   |            | 0.036      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4170.00 ave        4170 max        4170 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:      215102.0 ave      215102 max      215102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215102
Ave neighs/atom = 53.775500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.334231478786, Press = 0.463049210806428
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 = 14 14 14
  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) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13129.138   -13129.138   -13296.264   -13296.264    323.31559    323.31559    68393.448    68393.448   -1299.9043   -1299.9043 
   24000   -13120.908   -13120.908   -13294.884   -13294.884    336.56923    336.56923    68243.493    68243.493    1282.8655    1282.8655 
Loop time of 261.141 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.539 hours/ns, 3.829 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    | 260.77     | 260.77     | 260.77     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037017   | 0.037017   | 0.037017   |   0.0 |  0.01
Output  | 0.00010432 | 0.00010432 | 0.00010432 |   0.0 |  0.00
Modify  | 0.29371    | 0.29371    | 0.29371    |   0.0 |  0.11
Other   |            | 0.03601    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4115.00 ave        4115 max        4115 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:      215144.0 ave      215144 max      215144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215144
Ave neighs/atom = 53.786000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68314.9745469215

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0