# 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 3.572566911578178*${_u_distance}
variable latticeconst_converted equal 3.572566911578178*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.57256691157818
Lattice spacing in x,y,z = 3.5725669 3.5725669 3.5725669
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 (35.725669 35.725669 35.725669)
  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 (35.725669 35.725669 35.725669)
  create_atoms CPU = 0.002 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim EDIP_LAMMPS_Marks_2000_C__MO_374144505645_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 45597.5086795971    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45597.5086795971*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45597.5086795971 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_374144505645_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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58470.147   -58470.147    -58773.25    -58773.25       293.15       293.15    45597.509    45597.509    7100.2344    7100.2344 
    1000   -58133.957   -58133.957   -58448.975   -58448.975    304.67406    304.67406    45893.021    45893.021   -3160.2296   -3160.2296 
Loop time of 5467.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1518.855 hours/ns, 0.183 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    | 5466.9     | 5466.9     | 5466.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17341    | 0.17341    | 0.17341    |   0.0 |  0.00
Output  | 0.00034281 | 0.00034281 | 0.00034281 |   0.0 |  0.00
Modify  | 0.65649    | 0.65649    | 0.65649    |   0.0 |  0.01
Other   |            | 0.1473     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58133.957   -58133.957   -58448.975   -58448.975    304.67406    304.67406    45893.021    45893.021   -3160.2296   -3160.2296 
    2000    -58166.74    -58166.74    -58468.22    -58468.22    291.58036    291.58036    45815.483    45815.483    2151.9884    2151.9884 
Loop time of 5191.3 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1442.029 hours/ns, 0.193 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5190.4     | 5190.4     | 5190.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16249    | 0.16249    | 0.16249    |   0.0 |  0.00
Output  | 0.00016558 | 0.00016558 | 0.00016558 |   0.0 |  0.00
Modify  | 0.6199     | 0.6199     | 0.6199     |   0.0 |  0.01
Other   |            | 0.1307     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975516.0 ave      975516 max      975516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975516
Ave neighs/atom = 121.93950
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -58166.74    -58166.74    -58468.22    -58468.22    291.58036    291.58036    45815.483    45815.483    2151.9884    2151.9884 
    3000    -58150.88    -58150.88   -58448.388   -58448.388    287.73897    287.73897    45863.423    45863.423   -1263.9234   -1263.9234 
Loop time of 5190.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1441.921 hours/ns, 0.193 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    | 5190       | 5190       | 5190       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16551    | 0.16551    | 0.16551    |   0.0 |  0.00
Output  | 0.00017436 | 0.00017436 | 0.00017436 |   0.0 |  0.00
Modify  | 0.63127    | 0.63127    | 0.63127    |   0.0 |  0.01
Other   |            | 0.1365     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975638.0 ave      975638 max      975638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975638
Ave neighs/atom = 121.95475
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -58150.88    -58150.88   -58448.388   -58448.388    287.73897    287.73897    45863.423    45863.423   -1263.9234   -1263.9234 
    4000   -58157.484   -58157.484    -58461.15    -58461.15    293.69518    293.69518    45828.178    45828.178    1258.8546    1258.8546 
Loop time of 5274.47 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1465.131 hours/ns, 0.190 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    | 5273.5     | 5273.5     | 5273.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16664    | 0.16664    | 0.16664    |   0.0 |  0.00
Output  | 0.00015944 | 0.00015944 | 0.00015944 |   0.0 |  0.00
Modify  | 0.64424    | 0.64424    | 0.64424    |   0.0 |  0.01
Other   |            | 0.1418     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975508.0 ave      975508 max      975508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975508
Ave neighs/atom = 121.93850
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58157.484   -58157.484    -58461.15    -58461.15    293.69518    293.69518    45828.178    45828.178    1258.8546    1258.8546 
    5000   -58158.312   -58158.312   -58461.787   -58461.787    293.50972    293.50972    45865.725    45865.725   -1892.6284   -1892.6284 
Loop time of 5221.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1450.303 hours/ns, 0.192 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    | 5220.1     | 5220.1     | 5220.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17785    | 0.17785    | 0.17785    |   0.0 |  0.00
Output  | 0.00018887 | 0.00018887 | 0.00018887 |   0.0 |  0.00
Modify  | 0.69371    | 0.69371    | 0.69371    |   0.0 |  0.01
Other   |            | 0.1678     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975600.0 ave      975600 max      975600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975600
Ave neighs/atom = 121.95000
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 = 293.655416381592, Press = 697.804203136508
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58158.312   -58158.312   -58461.787   -58461.787    293.50972    293.50972    45865.725    45865.725   -1892.6284   -1892.6284 
    6000   -58151.937   -58151.937   -58455.301   -58455.301    293.40224    293.40224     45811.06     45811.06    2890.6128    2890.6128 
Loop time of 5258.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1460.709 hours/ns, 0.190 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    | 5257.5     | 5257.5     | 5257.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17723    | 0.17723    | 0.17723    |   0.0 |  0.00
Output  | 0.00013683 | 0.00013683 | 0.00013683 |   0.0 |  0.00
Modify  | 0.70639    | 0.70639    | 0.70639    |   0.0 |  0.01
Other   |            | 0.1638     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975662.0 ave      975662 max      975662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975662
Ave neighs/atom = 121.95775
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 = 292.74724176724, Press = 4.34968115433348
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58151.937   -58151.937   -58455.301   -58455.301    293.40224    293.40224     45811.06     45811.06    2890.6128    2890.6128 
    7000   -58161.432   -58161.432   -58458.259   -58458.259    287.07971    287.07971    45874.016    45874.016   -2584.3412   -2584.3412 
Loop time of 5213.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1448.200 hours/ns, 0.192 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    | 5212.5     | 5212.5     | 5212.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17697    | 0.17697    | 0.17697    |   0.0 |  0.00
Output  | 0.00011858 | 0.00011858 | 0.00011858 |   0.0 |  0.00
Modify  | 0.70078    | 0.70078    | 0.70078    |   0.0 |  0.01
Other   |            | 0.1586     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975594.0 ave      975594 max      975594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975594
Ave neighs/atom = 121.94925
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 = 293.064070780318, Press = 50.3063384298407
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58161.432   -58161.432   -58458.259   -58458.259    287.07971    287.07971    45874.016    45874.016   -2584.3412   -2584.3412 
    8000   -58151.141   -58151.141   -58460.695   -58460.695     299.3892     299.3892    45832.468    45832.468    1279.0549    1279.0549 
Loop time of 5217.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1449.400 hours/ns, 0.192 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5216.7     | 5216.7     | 5216.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19986    | 0.19986    | 0.19986    |   0.0 |  0.00
Output  | 0.00013839 | 0.00013839 | 0.00013839 |   0.0 |  0.00
Modify  | 0.78043    | 0.78043    | 0.78043    |   0.0 |  0.01
Other   |            | 0.204      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975432.0 ave      975432 max      975432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975432
Ave neighs/atom = 121.92900
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 = 293.077974697408, Press = 5.34030164789874
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58151.141   -58151.141   -58460.695   -58460.695     299.3892     299.3892    45832.468    45832.468    1279.0549    1279.0549 
    9000   -58160.248   -58160.248   -58462.109   -58462.109    291.94872    291.94872    45847.417    45847.417   -410.20961   -410.20961 
Loop time of 5092.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1414.458 hours/ns, 0.196 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5091.1     | 5091.1     | 5091.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16148    | 0.16148    | 0.16148    |   0.0 |  0.00
Output  | 0.00012357 | 0.00012357 | 0.00012357 |   0.0 |  0.00
Modify  | 0.62773    | 0.62773    | 0.62773    |   0.0 |  0.01
Other   |            | 0.13       |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975652.0 ave      975652 max      975652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975652
Ave neighs/atom = 121.95650
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 = 293.053753153841, Press = 17.2115291522753
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58160.248   -58160.248   -58462.109   -58462.109    291.94872    291.94872    45847.417    45847.417   -410.20961   -410.20961 
   10000   -58154.958   -58154.958   -58459.962   -58459.962    294.98859    294.98859    45841.172    45841.172    351.05466    351.05466 
Loop time of 5014.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1392.910 hours/ns, 0.199 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    | 5013.6     | 5013.6     | 5013.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15134    | 0.15134    | 0.15134    |   0.0 |  0.00
Output  | 0.00019266 | 0.00019266 | 0.00019266 |   0.0 |  0.00
Modify  | 0.59095    | 0.59095    | 0.59095    |   0.0 |  0.01
Other   |            | 0.1136     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975580.0 ave      975580 max      975580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975580
Ave neighs/atom = 121.94750
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 = 293.13868075355, Press = 6.94407906091795
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58154.958   -58154.958   -58459.962   -58459.962    294.98859    294.98859    45841.172    45841.172    351.05466    351.05466 
   11000   -58154.166   -58154.166   -58454.166   -58454.166    290.14918    290.14918    45849.241    45849.241   -200.05853   -200.05853 
Loop time of 5026.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1396.264 hours/ns, 0.199 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    | 5025.7     | 5025.7     | 5025.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15253    | 0.15253    | 0.15253    |   0.0 |  0.00
Output  | 0.00012706 | 0.00012706 | 0.00012706 |   0.0 |  0.00
Modify  | 0.59379    | 0.59379    | 0.59379    |   0.0 |  0.01
Other   |            | 0.1149     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975640.0 ave      975640 max      975640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975640
Ave neighs/atom = 121.95500
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 = 293.120041605712, Press = 12.6767561927583
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58154.166   -58154.166   -58454.166   -58454.166    290.14918    290.14918    45849.241    45849.241   -200.05853   -200.05853 
   12000   -58158.276   -58158.276   -58461.386   -58461.386    293.15693    293.15693    45841.589    45841.589    235.12463    235.12463 
Loop time of 5025.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1395.906 hours/ns, 0.199 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    | 5024.4     | 5024.4     | 5024.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15233    | 0.15233    | 0.15233    |   0.0 |  0.00
Output  | 0.00012162 | 0.00012162 | 0.00012162 |   0.0 |  0.00
Modify  | 0.5988     | 0.5988     | 0.5988     |   0.0 |  0.01
Other   |            | 0.1157     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975508.0 ave      975508 max      975508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975508
Ave neighs/atom = 121.93850
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 = 293.26978102605, Press = -0.76972780962889
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58158.276   -58158.276   -58461.386   -58461.386    293.15693    293.15693    45841.589    45841.589    235.12463    235.12463 
   13000   -58159.203   -58159.203   -58457.815   -58457.815    288.80681    288.80681    45841.214    45841.214    429.71923    429.71923 
Loop time of 5028.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1396.927 hours/ns, 0.199 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    | 5028.1     | 5028.1     | 5028.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1523     | 0.1523     | 0.1523     |   0.0 |  0.00
Output  | 0.00012159 | 0.00012159 | 0.00012159 |   0.0 |  0.00
Modify  | 0.5956     | 0.5956     | 0.5956     |   0.0 |  0.01
Other   |            | 0.1146     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975550.0 ave      975550 max      975550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975550
Ave neighs/atom = 121.94375
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 = 293.384900048401, Press = 15.8292405968521
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58159.203   -58159.203   -58457.815   -58457.815    288.80681    288.80681    45841.214    45841.214    429.71923    429.71923 
   14000   -58153.237   -58153.237   -58456.449   -58456.449    293.25495    293.25495    45855.754    45855.754   -801.63796   -801.63796 
Loop time of 5094.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1415.169 hours/ns, 0.196 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5093.7     | 5093.7     | 5093.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16917    | 0.16917    | 0.16917    |   0.0 |  0.00
Output  | 0.00012405 | 0.00012405 | 0.00012405 |   0.0 |  0.00
Modify  | 0.64877    | 0.64877    | 0.64877    |   0.0 |  0.01
Other   |            | 0.1414     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975622.0 ave      975622 max      975622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975622
Ave neighs/atom = 121.95275
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 = 293.501817211546, Press = -3.58767056809303
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58153.237   -58153.237   -58456.449   -58456.449    293.25495    293.25495    45855.754    45855.754   -801.63796   -801.63796 
   15000   -58151.633   -58151.633   -58459.778   -58459.778    298.02707    298.02707    45834.099    45834.099    1015.0232    1015.0232 
Loop time of 5144.26 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1428.960 hours/ns, 0.194 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    | 5143.2     | 5143.2     | 5143.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18787    | 0.18787    | 0.18787    |   0.0 |  0.00
Output  | 0.00012935 | 0.00012935 | 0.00012935 |   0.0 |  0.00
Modify  | 0.7162     | 0.7162     | 0.7162     |   0.0 |  0.01
Other   |            | 0.1782     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975454.0 ave      975454 max      975454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975454
Ave neighs/atom = 121.93175
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 = 293.520039798118, Press = 10.4522071168327
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58151.633   -58151.633   -58459.778   -58459.778    298.02707    298.02707    45834.099    45834.099    1015.0232    1015.0232 
   16000   -58160.644   -58160.644   -58461.747   -58461.747    291.21535    291.21535    45849.434    45849.434   -543.60104   -543.60104 
Loop time of 5164.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1434.619 hours/ns, 0.194 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    | 5163.6     | 5163.6     | 5163.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18574    | 0.18574    | 0.18574    |   0.0 |  0.00
Output  | 0.00011695 | 0.00011695 | 0.00011695 |   0.0 |  0.00
Modify  | 0.69833    | 0.69833    | 0.69833    |   0.0 |  0.01
Other   |            | 0.1692     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975592.0 ave      975592 max      975592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975592
Ave neighs/atom = 121.94900
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 = 293.457400573702, Press = 2.83096204026119
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58160.644   -58160.644   -58461.747   -58461.747    291.21535    291.21535    45849.434    45849.434   -543.60104   -543.60104 
   17000   -58156.109   -58156.109   -58457.752   -58457.752    291.73782    291.73782    45839.715    45839.715    430.95567    430.95567 
Loop time of 5356.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1487.812 hours/ns, 0.187 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5355       | 5355       | 5355       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18755    | 0.18755    | 0.18755    |   0.0 |  0.00
Output  | 0.00016923 | 0.00016923 | 0.00016923 |   0.0 |  0.00
Modify  | 0.74527    | 0.74527    | 0.74527    |   0.0 |  0.01
Other   |            | 0.1829     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975548.0 ave      975548 max      975548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975548
Ave neighs/atom = 121.94350
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 = 293.398624407461, Press = 5.12297821457123
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58156.109   -58156.109   -58457.752   -58457.752    291.73782    291.73782    45839.715    45839.715    430.95567    430.95567 
   18000   -58162.978   -58162.978   -58461.195   -58461.195    288.42419    288.42419    45846.862    45846.862   -436.69773   -436.69773 
Loop time of 5289.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1469.211 hours/ns, 0.189 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    | 5288.1     | 5288.1     | 5288.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17586    | 0.17586    | 0.17586    |   0.0 |  0.00
Output  | 0.00012591 | 0.00012591 | 0.00012591 |   0.0 |  0.00
Modify  | 0.70415    | 0.70415    | 0.70415    |   0.0 |  0.01
Other   |            | 0.1621     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975590.0 ave      975590 max      975590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975590
Ave neighs/atom = 121.94875
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 = 293.249942089842, Press = 2.85264675164853
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58162.978   -58162.978   -58461.195   -58461.195    288.42419    288.42419    45846.862    45846.862   -436.69773   -436.69773 
   19000   -58155.673   -58155.673   -58458.374   -58458.374    292.76144    292.76144    45831.966    45831.966    1015.6985    1015.6985 
Loop time of 5347.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1485.432 hours/ns, 0.187 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    | 5346.5     | 5346.5     | 5346.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18399    | 0.18399    | 0.18399    |   0.0 |  0.00
Output  | 0.00012173 | 0.00012173 | 0.00012173 |   0.0 |  0.00
Modify  | 0.73743    | 0.73743    | 0.73743    |   0.0 |  0.01
Other   |            | 0.176      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975620.0 ave      975620 max      975620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975620
Ave neighs/atom = 121.95250
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 = 293.209345163229, Press = 4.56233725268901
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58155.673   -58155.673   -58458.374   -58458.374    292.76144    292.76144    45831.966    45831.966    1015.6985    1015.6985 
   20000   -58157.524   -58157.524   -58461.395   -58461.395    293.89317    293.89317    45866.385    45866.385   -2049.3397   -2049.3397 
Loop time of 5352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1486.667 hours/ns, 0.187 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5350.9     | 5350.9     | 5350.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19193    | 0.19193    | 0.19193    |   0.0 |  0.00
Output  | 0.0001242  | 0.0001242  | 0.0001242  |   0.0 |  0.00
Modify  | 0.76106    | 0.76106    | 0.76106    |   0.0 |  0.01
Other   |            | 0.1897     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975614.0 ave      975614 max      975614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975614
Ave neighs/atom = 121.95175
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 = 293.10854781684, Press = 1.77236270680841
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58157.524   -58157.524   -58461.395   -58461.395    293.89317    293.89317    45866.385    45866.385   -2049.3397   -2049.3397 
   21000   -58161.239   -58161.239   -58462.348   -58462.348    291.22139    291.22139    45811.918    45811.918    2507.6654    2507.6654 
Loop time of 5263.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1462.103 hours/ns, 0.190 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5262.5     | 5262.5     | 5262.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18376    | 0.18376    | 0.18376    |   0.0 |  0.00
Output  | 0.00012229 | 0.00012229 | 0.00012229 |   0.0 |  0.00
Modify  | 0.73189    | 0.73189    | 0.73189    |   0.0 |  0.01
Other   |            | 0.1761     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975528.0 ave      975528 max      975528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975528
Ave neighs/atom = 121.94100
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 = 293.096723847787, Press = 3.94270365040275
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58161.239   -58161.239   -58462.348   -58462.348    291.22139    291.22139    45811.918    45811.918    2507.6654    2507.6654 
   22000   -58153.012   -58153.012   -58452.883   -58452.883    290.02428    290.02428    45882.725    45882.725   -2980.4386   -2980.4386 
Loop time of 5230.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1452.932 hours/ns, 0.191 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    | 5229.5     | 5229.5     | 5229.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17511    | 0.17511    | 0.17511    |   0.0 |  0.00
Output  | 0.00012735 | 0.00012735 | 0.00012735 |   0.0 |  0.00
Modify  | 0.69223    | 0.69223    | 0.69223    |   0.0 |  0.01
Other   |            | 0.1577     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975570.0 ave      975570 max      975570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975570
Ave neighs/atom = 121.94625
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 = 293.078219540727, Press = 2.16057324113235
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58153.012   -58153.012   -58452.883   -58452.883    290.02428    290.02428    45882.725    45882.725   -2980.4386   -2980.4386 
   23000   -58158.995   -58158.995   -58459.174   -58459.174    290.32241    290.32241    45811.365    45811.365    2822.8113    2822.8113 
Loop time of 5322.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1478.544 hours/ns, 0.188 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    | 5321.6     | 5321.6     | 5321.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18778    | 0.18778    | 0.18778    |   0.0 |  0.00
Output  | 0.0001387  | 0.0001387  | 0.0001387  |   0.0 |  0.00
Modify  | 0.75327    | 0.75327    | 0.75327    |   0.0 |  0.01
Other   |            | 0.187      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975446.0 ave      975446 max      975446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975446
Ave neighs/atom = 121.93075
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 = 293.118806116274, Press = 2.55282080879943
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58158.995   -58158.995   -58459.174   -58459.174    290.32241    290.32241    45811.365    45811.365    2822.8113    2822.8113 
   24000   -58150.374   -58150.374   -58451.838   -58451.838    291.56462    291.56462      45864.3      45864.3    -1389.625    -1389.625 
Loop time of 5285.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1468.300 hours/ns, 0.189 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5284.8     | 5284.8     | 5284.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18699    | 0.18699    | 0.18699    |   0.0 |  0.00
Output  | 0.00011914 | 0.00011914 | 0.00011914 |   0.0 |  0.00
Modify  | 0.74444    | 0.74444    | 0.74444    |   0.0 |  0.01
Other   |            | 0.1844     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975628.0 ave      975628 max      975628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975628
Ave neighs/atom = 121.95350
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 = 293.183052799829, Press = 2.74150835397278
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58150.374   -58150.374   -58451.838   -58451.838    291.56462    291.56462      45864.3      45864.3    -1389.625    -1389.625 
   25000   -58157.399   -58157.399   -58462.184   -58462.184    294.77666    294.77666    45832.689    45832.689    900.20043    900.20043 
Loop time of 5386.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1496.382 hours/ns, 0.186 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    | 5385.9     | 5385.9     | 5385.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18199    | 0.18199    | 0.18199    |   0.0 |  0.00
Output  | 0.00012802 | 0.00012802 | 0.00012802 |   0.0 |  0.00
Modify  | 0.73155    | 0.73155    | 0.73155    |   0.0 |  0.01
Other   |            | 0.1735     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975550.0 ave      975550 max      975550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975550
Ave neighs/atom = 121.94375
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 = 293.245715945038, Press = 2.07409287032138
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58157.399   -58157.399   -58462.184   -58462.184    294.77666    294.77666    45832.689    45832.689    900.20043    900.20043 
   26000   -58150.094   -58150.094   -58457.625   -58457.625    297.43253    297.43253    45857.344    45857.344   -952.51699   -952.51699 
Loop time of 5275.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1465.390 hours/ns, 0.190 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5274.2     | 5274.2     | 5274.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19719    | 0.19719    | 0.19719    |   0.0 |  0.00
Output  | 0.00012054 | 0.00012054 | 0.00012054 |   0.0 |  0.00
Modify  | 0.7739     | 0.7739     | 0.7739     |   0.0 |  0.01
Other   |            | 0.2026     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975644.0 ave      975644 max      975644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975644
Ave neighs/atom = 121.95550
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 = 293.272670770366, Press = 2.31800550325006
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58150.094   -58150.094   -58457.625   -58457.625    297.43253    297.43253    45857.344    45857.344   -952.51699   -952.51699 
   27000   -58155.865   -58155.865   -58460.512   -58460.512    294.64292    294.64292    45832.188    45832.188    1023.4824    1023.4824 
Loop time of 5232.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1453.440 hours/ns, 0.191 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5231.3     | 5231.3     | 5231.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18616    | 0.18616    | 0.18616    |   0.0 |  0.00
Output  | 0.00016063 | 0.00016063 | 0.00016063 |   0.0 |  0.00
Modify  | 0.74055    | 0.74055    | 0.74055    |   0.0 |  0.01
Other   |            | 0.1799     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975538.0 ave      975538 max      975538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975538
Ave neighs/atom = 121.94225
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 = 293.232973903159, Press = 1.33432686013993
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58155.865   -58155.865   -58460.512   -58460.512    294.64292    294.64292    45832.188    45832.188    1023.4824    1023.4824 
   28000   -58162.211   -58162.211   -58462.819   -58462.819    290.73619    290.73619    45866.928    45866.928   -1927.7567   -1927.7567 
Loop time of 5189.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1441.600 hours/ns, 0.193 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5188.6     | 5188.6     | 5188.6     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19417    | 0.19417    | 0.19417    |   0.0 |  0.00
Output  | 0.00012703 | 0.00012703 | 0.00012703 |   0.0 |  0.00
Modify  | 0.76764    | 0.76764    | 0.76764    |   0.0 |  0.01
Other   |            | 0.2019     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975568.0 ave      975568 max      975568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975568
Ave neighs/atom = 121.94600
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 = 293.208042226871, Press = 3.72623470896381
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58162.211   -58162.211   -58462.819   -58462.819    290.73619    290.73619    45866.928    45866.928   -1927.7567   -1927.7567 
   29000   -58154.927   -58154.927   -58457.517   -58457.517    292.65354    292.65354    45824.133    45824.133    1939.1264    1939.1264 
Loop time of 5225.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1451.649 hours/ns, 0.191 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5224.8     | 5224.8     | 5224.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19532    | 0.19532    | 0.19532    |   0.0 |  0.00
Output  | 0.00014159 | 0.00014159 | 0.00014159 |   0.0 |  0.00
Modify  | 0.76439    | 0.76439    | 0.76439    |   0.0 |  0.01
Other   |            | 0.1993     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975576.0 ave      975576 max      975576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975576
Ave neighs/atom = 121.94700
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 = 293.154888642924, Press = -0.682603856155713
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58154.927   -58154.927   -58457.517   -58457.517    292.65354    292.65354    45824.133    45824.133    1939.1264    1939.1264 
   30000   -58159.011   -58159.011   -58461.105   -58461.105    292.17429    292.17429    45858.577    45858.577   -1307.7217   -1307.7217 
Loop time of 5189.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1441.664 hours/ns, 0.193 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5188.8     | 5188.8     | 5188.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19199    | 0.19199    | 0.19199    |   0.0 |  0.00
Output  | 0.00013793 | 0.00013793 | 0.00013793 |   0.0 |  0.00
Modify  | 0.75405    | 0.75405    | 0.75405    |   0.0 |  0.01
Other   |            | 0.1948     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975586.0 ave      975586 max      975586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975586
Ave neighs/atom = 121.94825
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 = 293.136680148735, Press = 4.12119440476726
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 = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58159.011   -58159.011   -58461.105   -58461.105    292.17429    292.17429    45858.577    45858.577   -1307.7217   -1307.7217 
   31000   -58155.267   -58155.267   -58462.763   -58462.763    297.39844    297.39844     45838.34     45838.34     397.3158     397.3158 
Loop time of 5181.46 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1439.294 hours/ns, 0.193 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    | 5180.3     | 5180.3     | 5180.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19317    | 0.19317    | 0.19317    |   0.0 |  0.00
Output  | 0.0001259  | 0.0001259  | 0.0001259  |   0.0 |  0.00
Modify  | 0.74239    | 0.74239    | 0.74239    |   0.0 |  0.01
Other   |            | 0.1901     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 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:      975502.0 ave      975502 max      975502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975502
Ave neighs/atom = 121.93775
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
45844.5976433135

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0