# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.556477576494217*${_u_distance}
variable latticeconst_converted equal 3.556477576494217*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647757649422
Lattice spacing in x,y,z = 3.55648 3.55648 3.55648
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.5648 35.5648 35.5648)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0207961 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' C
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 44984.2231084184    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2231084184/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2231084184/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2231084184/(1*1*${_u_distance})
variable      V0_metal equal 44984.2231084184/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2231084184*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2231084184 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 50.98 | 50.98 | 50.98 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.223    44984.223    8179.0902    8179.0902 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98985    335.98985    45367.729    45367.729   -2906.6406   -2906.6406 
Loop time of 420.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.205 ns/day, 116.942 hours/ns, 2.375 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 419.94     | 419.94     | 419.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20918    | 0.20918    | 0.20918    |   0.0 |  0.05
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.72852    | 0.72852    | 0.72852    |   0.0 |  0.17
Other   |            | 0.1162     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    952000 ave 952000 max 952000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.904e+06 ave 1.904e+06 max 1.904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1904000
Ave neighs/atom = 238
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
Per MPI rank memory allocation (min/avg/max) = 51.45 | 51.45 | 51.45 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98985    335.98985    45367.729    45367.729   -2906.6406   -2906.6406 
    2000   -58276.244   -58276.244   -58612.185   -58612.185     324.9102     324.9102    45311.937    45311.937    534.91403    534.91403 
Loop time of 451.828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.191 ns/day, 125.508 hours/ns, 2.213 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 450.54     | 450.54     | 450.54     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2395     | 0.2395     | 0.2395     |   0.0 |  0.05
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.95363    | 0.95363    | 0.95363    |   0.0 |  0.21
Other   |            | 0.09644    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972316 ave 972316 max 972316 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94463e+06 ave 1.94463e+06 max 1.94463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944632
Ave neighs/atom = 243.079
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
Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.244   -58276.244   -58612.185   -58612.185     324.9102     324.9102    45311.937    45311.937    534.91403    534.91403 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38456    334.38456    45318.348    45318.348    541.59391    541.59391 
Loop time of 446.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.163 hours/ns, 2.237 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.89     | 445.89     | 445.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27487    | 0.27487    | 0.27487    |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.70641    | 0.70641    | 0.70641    |   0.0 |  0.16
Other   |            | 0.1165     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973509 ave 973509 max 973509 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94702e+06 ave 1.94702e+06 max 1.94702e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947018
Ave neighs/atom = 243.377
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
Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38456    334.38456    45318.348    45318.348    541.59391    541.59391 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08966    334.08966    45332.214    45332.214   -888.68723   -888.68723 
Loop time of 484.591 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.178 ns/day, 134.609 hours/ns, 2.064 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483.21     | 483.21     | 483.21     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32101    | 0.32101    | 0.32101    |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.93336    | 0.93336    | 0.93336    |   0.0 |  0.19
Other   |            | 0.1269     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973328 ave 973328 max 973328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94666e+06 ave 1.94666e+06 max 1.94666e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946656
Ave neighs/atom = 243.332
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
Per MPI rank memory allocation (min/avg/max) = 51.48 | 51.48 | 51.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08966    334.08966    45332.214    45332.214   -888.68723   -888.68723 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.415    45299.415     2190.686     2190.686 
Loop time of 498.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.467 hours/ns, 2.006 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 497.33     | 497.33     | 497.33     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17966    | 0.17966    | 0.17966    |   0.0 |  0.04
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.87612    | 0.87612    | 0.87612    |   0.0 |  0.18
Other   |            | 0.09696    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972717 ave 972717 max 972717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94543e+06 ave 1.94543e+06 max 1.94543e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945434
Ave neighs/atom = 243.179
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 = 332.327049618309, Press = -479.932292746498
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.415    45299.415     2190.686     2190.686 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22809    335.22809    45349.425    45349.425   -2325.0354   -2325.0354 
Loop time of 501.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.172 ns/day, 139.335 hours/ns, 1.994 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 500.42     | 500.42     | 500.42     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19048    | 0.19048    | 0.19048    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.90564    | 0.90564    | 0.90564    |   0.0 |  0.18
Other   |            | 0.09268    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    974060 ave 974060 max 974060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94812e+06 ave 1.94812e+06 max 1.94812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1948120
Ave neighs/atom = 243.515
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 = 332.727258281557, Press = 38.6705356424363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22809    335.22809    45349.425    45349.425   -2325.0354   -2325.0354 
    7000   -58271.616   -58271.616   -58615.124   -58615.124    332.22764    332.22764    45325.297    45325.297   -755.05513   -755.05513 
Loop time of 498.844 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.568 hours/ns, 2.005 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 497.47     | 497.47     | 497.47     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23272    | 0.23272    | 0.23272    |   0.0 |  0.05
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 1.0598     | 1.0598     | 1.0598     |   0.0 |  0.21
Other   |            | 0.07689    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972165 ave 972165 max 972165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94433e+06 ave 1.94433e+06 max 1.94433e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944330
Ave neighs/atom = 243.041
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 = 332.958603081977, Press = -70.2985973185547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58271.616   -58271.616   -58615.124   -58615.124    332.22764    332.22764    45325.297    45325.297   -755.05513   -755.05513 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19733    336.19733    45304.331    45304.331    1835.3963    1835.3963 
Loop time of 499.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.821 hours/ns, 2.001 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 498.65     | 498.65     | 498.65     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24064    | 0.24064    | 0.24064    |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.70432    | 0.70432    | 0.70432    |   0.0 |  0.14
Other   |            | 0.157      |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972782 ave 972782 max 972782 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94556e+06 ave 1.94556e+06 max 1.94556e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945564
Ave neighs/atom = 243.196
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 = 333.100579695041, Press = 2.94456783415998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19733    336.19733    45304.331    45304.331    1835.3963    1835.3963 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67673    334.67673    45335.778    45335.778     -1649.54     -1649.54 
Loop time of 500.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.906 hours/ns, 2.000 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 498.74     | 498.74     | 498.74     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28055    | 0.28055    | 0.28055    |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.91998    | 0.91998    | 0.91998    |   0.0 |  0.18
Other   |            | 0.1174     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973530 ave 973530 max 973530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94706e+06 ave 1.94706e+06 max 1.94706e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947060
Ave neighs/atom = 243.382
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 = 333.004540337103, Press = -9.33320310866362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67673    334.67673    45335.778    45335.778     -1649.54     -1649.54 
   10000   -58268.189   -58268.189   -58609.088   -58609.088    329.70445    329.70445    45313.439    45313.439    772.62186    772.62186 
Loop time of 487.893 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.177 ns/day, 135.526 hours/ns, 2.050 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 486.84     | 486.84     | 486.84     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22071    | 0.22071    | 0.22071    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.71079    | 0.71079    | 0.71079    |   0.0 |  0.15
Other   |            | 0.1172     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972706 ave 972706 max 972706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94541e+06 ave 1.94541e+06 max 1.94541e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945412
Ave neighs/atom = 243.177
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 = 333.114242568718, Press = -11.0883443236382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58268.189   -58268.189   -58609.088   -58609.088    329.70445    329.70445    45313.439    45313.439    772.62186    772.62186 
   11000   -58258.609   -58258.609   -58606.756   -58606.756    336.71552    336.71552    45324.826    45324.826   -107.40461   -107.40461 
Loop time of 467.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.185 ns/day, 129.889 hours/ns, 2.139 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 466.32     | 466.32     | 466.32     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18177    | 0.18177    | 0.18177    |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.94779    | 0.94779    | 0.94779    |   0.0 |  0.20
Other   |            | 0.1457     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973615 ave 973615 max 973615 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94723e+06 ave 1.94723e+06 max 1.94723e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947230
Ave neighs/atom = 243.404
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 = 333.138364649414, Press = -0.371101224972928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58258.609   -58258.609   -58606.756   -58606.756    336.71552    336.71552    45324.826    45324.826   -107.40461   -107.40461 
   12000   -58267.492   -58267.492   -58609.964   -58609.964    331.22659    331.22659    45353.585    45353.585   -3130.1292   -3130.1292 
Loop time of 522.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.165 ns/day, 145.053 hours/ns, 1.915 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 520.9      | 520.9      | 520.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2414     | 0.2414     | 0.2414     |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.97321    | 0.97321    | 0.97321    |   0.0 |  0.19
Other   |            | 0.07755    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973028 ave 973028 max 973028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94606e+06 ave 1.94606e+06 max 1.94606e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946056
Ave neighs/atom = 243.257
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 = 333.298359396739, Press = -16.3349148044799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.49 | 51.49 | 51.49 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58267.492   -58267.492   -58609.964   -58609.964    331.22659    331.22659    45353.585    45353.585   -3130.1292   -3130.1292 
   13000   -58258.072   -58258.072   -58606.548   -58606.548    337.03306    337.03306    45282.418    45282.418    4137.5286    4137.5286 
Loop time of 534.541 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.162 ns/day, 148.484 hours/ns, 1.871 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 533.53     | 533.53     | 533.53     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23474    | 0.23474    | 0.23474    |   0.0 |  0.04
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.68033    | 0.68033    | 0.68033    |   0.0 |  0.13
Other   |            | 0.09973    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971986 ave 971986 max 971986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94397e+06 ave 1.94397e+06 max 1.94397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943972
Ave neighs/atom = 242.996
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 = 333.437466356605, Press = -3.20753622113904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.072   -58258.072   -58606.548   -58606.548    337.03306    337.03306    45282.418    45282.418    4137.5286    4137.5286 
   14000   -58260.823   -58260.823   -58608.544   -58608.544    336.30274    336.30274    45341.775    45341.775   -1798.0643   -1798.0643 
Loop time of 529.489 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.163 ns/day, 147.080 hours/ns, 1.889 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 528.1      | 528.1      | 528.1      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28707    | 0.28707    | 0.28707    |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.81872    | 0.81872    | 0.81872    |   0.0 |  0.15
Other   |            | 0.278      |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    974758 ave 974758 max 974758 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94952e+06 ave 1.94952e+06 max 1.94952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1949516
Ave neighs/atom = 243.69
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 = 333.416902739092, Press = -0.126676544408353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58260.823   -58260.823   -58608.544   -58608.544    336.30274    336.30274    45341.775    45341.775   -1798.0643   -1798.0643 
   15000   -58273.988   -58273.988   -58613.504   -58613.504     328.3668     328.3668    45314.961    45314.961    227.22041    227.22041 
Loop time of 518.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.167 ns/day, 143.924 hours/ns, 1.930 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 516.87     | 516.87     | 516.87     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28526    | 0.28526    | 0.28526    |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.91106    | 0.91106    | 0.91106    |   0.0 |  0.18
Other   |            | 0.0604     |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972297 ave 972297 max 972297 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94459e+06 ave 1.94459e+06 max 1.94459e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944594
Ave neighs/atom = 243.074
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 = 333.272365788852, Press = -7.59401470217305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.988   -58273.988   -58613.504   -58613.504     328.3668     328.3668    45314.961    45314.961    227.22041    227.22041 
   16000   -58265.739   -58265.739   -58611.762   -58611.762    334.66063    334.66063    45310.826    45310.826      990.116      990.116 
Loop time of 520.693 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.166 ns/day, 144.637 hours/ns, 1.921 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 519.31     | 519.31     | 519.31     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29598    | 0.29598    | 0.29598    |   0.0 |  0.06
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 1.0052     | 1.0052     | 1.0052     |   0.0 |  0.19
Other   |            | 0.07747    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973376 ave 973376 max 973376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94675e+06 ave 1.94675e+06 max 1.94675e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946752
Ave neighs/atom = 243.344
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 = 333.206010392303, Press = -0.491349470547813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.739   -58265.739   -58611.762   -58611.762    334.66063    334.66063    45310.826    45310.826      990.116      990.116 
   17000   -58261.084   -58261.084   -58609.531   -58609.531    337.00445    337.00445    45349.326    45349.326   -2637.6549   -2637.6549 
Loop time of 489.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.177 ns/day, 135.850 hours/ns, 2.045 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 487.74     | 487.74     | 487.74     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18208    | 0.18208    | 0.18208    |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0358     | 1.0358     | 1.0358     |   0.0 |  0.21
Other   |            | 0.09884    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973606 ave 973606 max 973606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94721e+06 ave 1.94721e+06 max 1.94721e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947212
Ave neighs/atom = 243.401
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 = 333.082074795771, Press = -4.38762157142643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58261.084   -58261.084   -58609.531   -58609.531    337.00445    337.00445    45349.326    45349.326   -2637.6549   -2637.6549 
   18000   -58265.508   -58265.508   -58606.903   -58606.903    330.18416    330.18416    45278.305    45278.305    4242.6647    4242.6647 
Loop time of 478.611 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.948 hours/ns, 2.089 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 477.47     | 477.47     | 477.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18135    | 0.18135    | 0.18135    |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.80006    | 0.80006    | 0.80006    |   0.0 |  0.17
Other   |            | 0.1578     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972084 ave 972084 max 972084 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94417e+06 ave 1.94417e+06 max 1.94417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944168
Ave neighs/atom = 243.021
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 = 333.105590026195, Press = -8.17540510039121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.508   -58265.508   -58606.903   -58606.903    330.18416    330.18416    45278.305    45278.305    4242.6647    4242.6647 
   19000   -58266.462   -58266.462   -58607.675   -58607.675     330.0084     330.0084    45326.215    45326.215   -456.59097   -456.59097 
Loop time of 475.221 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.182 ns/day, 132.006 hours/ns, 2.104 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 474.29     | 474.29     | 474.29     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15113    | 0.15113    | 0.15113    |   0.0 |  0.03
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.74048    | 0.74048    | 0.74048    |   0.0 |  0.16
Other   |            | 0.03717    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    974706 ave 974706 max 974706 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94941e+06 ave 1.94941e+06 max 1.94941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1949412
Ave neighs/atom = 243.677
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 = 333.222688267991, Press = 4.92722508989132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58266.462   -58266.462   -58607.675   -58607.675     330.0084     330.0084    45326.215    45326.215   -456.59097   -456.59097 
   20000    -58262.42    -58262.42   -58610.304   -58610.304    336.45989    336.45989    45338.549    45338.549   -1631.2373   -1631.2373 
Loop time of 479.052 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.070 hours/ns, 2.087 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 477.76     | 477.76     | 477.76     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16196    | 0.16196    | 0.16196    |   0.0 |  0.03
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 1.0521     | 1.0521     | 1.0521     |   0.0 |  0.22
Other   |            | 0.07785    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972993 ave 972993 max 972993 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94599e+06 ave 1.94599e+06 max 1.94599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945986
Ave neighs/atom = 243.248
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 = 333.276502147396, Press = -5.88462847458505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58262.42    -58262.42   -58610.304   -58610.304    336.45989    336.45989    45338.549    45338.549   -1631.2373   -1631.2373 
   21000   -58270.795   -58270.795   -58610.395   -58610.395    328.44816    328.44816    45297.438    45297.438    2254.4129    2254.4129 
Loop time of 474.622 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.182 ns/day, 131.839 hours/ns, 2.107 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.42     | 473.42     | 473.42     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2426     | 0.2426     | 0.2426     |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.83046    | 0.83046    | 0.83046    |   0.0 |  0.17
Other   |            | 0.1271     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972629 ave 972629 max 972629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94526e+06 ave 1.94526e+06 max 1.94526e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945258
Ave neighs/atom = 243.157
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 = 333.303062363584, Press = -0.636227556181815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58270.795   -58270.795   -58610.395   -58610.395    328.44816    328.44816    45297.438    45297.438    2254.4129    2254.4129 
   22000   -58264.994   -58264.994    -58608.32    -58608.32     332.0523     332.0523    45347.361    45347.361   -2378.9603   -2378.9603 
Loop time of 450.926 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.192 ns/day, 125.257 hours/ns, 2.218 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 449.87     | 449.87     | 449.87     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17048    | 0.17048    | 0.17048    |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.78461    | 0.78461    | 0.78461    |   0.0 |  0.17
Other   |            | 0.09749    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973957 ave 973957 max 973957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94791e+06 ave 1.94791e+06 max 1.94791e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947914
Ave neighs/atom = 243.489
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 = 333.27642691926, Press = -1.4515808965691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58264.994   -58264.994    -58608.32    -58608.32     332.0523     332.0523    45347.361    45347.361   -2378.9603   -2378.9603 
   23000   -58264.457   -58264.457    -58609.03    -58609.03    333.25854    333.25854    45306.629    45306.629    1443.2185    1443.2185 
Loop time of 421.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.205 ns/day, 117.020 hours/ns, 2.374 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 420.01     | 420.01     | 420.01     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25126    | 0.25126    | 0.25126    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.95065    | 0.95065    | 0.95065    |   0.0 |  0.23
Other   |            | 0.05741    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971990 ave 971990 max 971990 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94398e+06 ave 1.94398e+06 max 1.94398e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943980
Ave neighs/atom = 242.998
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 = 333.181145834608, Press = -5.88830609426907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58264.457   -58264.457    -58609.03    -58609.03    333.25854    333.25854    45306.629    45306.629    1443.2185    1443.2185 
   24000   -58271.076   -58271.076    -58612.78    -58612.78     330.4833     330.4833    45299.773    45299.773    1733.8223    1733.8223 
Loop time of 397.389 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.217 ns/day, 110.386 hours/ns, 2.516 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.39     | 396.39     | 396.39     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.04
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.75923    | 0.75923    | 0.75923    |   0.0 |  0.19
Other   |            | 0.07707    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973571 ave 973571 max 973571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94714e+06 ave 1.94714e+06 max 1.94714e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947142
Ave neighs/atom = 243.393
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 = 333.134287843703, Press = 6.86533155731237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58271.076   -58271.076    -58612.78    -58612.78     330.4833     330.4833    45299.773    45299.773    1733.8223    1733.8223 
   25000   -58265.931   -58265.931   -58609.546   -58609.546    332.33167    332.33167    45353.561    45353.561   -3115.2521   -3115.2521 
Loop time of 448.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.570 hours/ns, 2.230 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.1      | 447.1      | 447.1      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3102     | 0.3102     | 0.3102     |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.97548    | 0.97548    | 0.97548    |   0.0 |  0.22
Other   |            | 0.06043    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973708 ave 973708 max 973708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94742e+06 ave 1.94742e+06 max 1.94742e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947416
Ave neighs/atom = 243.427
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 = 333.127421231648, Press = -4.51990309729966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58265.931   -58265.931   -58609.546   -58609.546    332.33167    332.33167    45353.561    45353.561   -3115.2521   -3115.2521 
   26000   -58255.052   -58255.052   -58602.841   -58602.841    336.36866    336.36866    45306.771    45306.771    1937.4075    1937.4075 
Loop time of 465.965 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.185 ns/day, 129.435 hours/ns, 2.146 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 464.79     | 464.79     | 464.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26538    | 0.26538    | 0.26538    |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.82644    | 0.82644    | 0.82644    |   0.0 |  0.18
Other   |            | 0.08153    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971996 ave 971996 max 971996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94399e+06 ave 1.94399e+06 max 1.94399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943992
Ave neighs/atom = 242.999
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 = 333.159315977783, Press = -1.41494604481547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.51 | 51.51 | 51.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58255.052   -58255.052   -58602.841   -58602.841    336.36866    336.36866    45306.771    45306.771    1937.4075    1937.4075 
   27000   -58266.506   -58266.506   -58609.538   -58609.538    331.76785    331.76785    45333.135    45333.135   -1107.6803   -1107.6803 
Loop time of 444.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.547 hours/ns, 2.248 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.73     | 443.73     | 443.73     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13127    | 0.13127    | 0.13127    |   0.0 |  0.03
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.72365    | 0.72365    | 0.72365    |   0.0 |  0.16
Other   |            | 0.1812     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973892 ave 973892 max 973892 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94778e+06 ave 1.94778e+06 max 1.94778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947784
Ave neighs/atom = 243.473
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
45321.672437048

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0