# 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 = 0.000769138 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 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
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   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.223    44984.223    7197.0728    7197.0728 
    1000   -58327.354   -58327.354   -58630.405   -58630.405     293.0999     293.0999    45275.238    45275.238    1980.7024    1980.7024 
Loop time of 424.419 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.204 ns/day, 117.894 hours/ns, 2.356 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 423.33     | 423.33     | 423.33     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27851    | 0.27851    | 0.27851    |   0.0 |  0.07
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.68934    | 0.68934    | 0.68934    |   0.0 |  0.16
Other   |            | 0.1168     |            |       |  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) = 51.49 | 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 
    1000   -58327.354   -58327.354   -58630.405   -58630.405     293.0999     293.0999    45275.238    45275.238    1980.7024    1980.7024 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78649    284.78649    45288.184    45288.184   -1018.5803   -1018.5803 
Loop time of 452.228 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.191 ns/day, 125.619 hours/ns, 2.211 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 451.31     | 451.31     | 451.31     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17794    | 0.17794    | 0.17794    |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.70467    | 0.70467    | 0.70467    |   0.0 |  0.16
Other   |            | 0.03598    |            |       |  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:    973948 ave 973948 max 973948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.9479e+06 ave 1.9479e+06 max 1.9479e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947896
Ave neighs/atom = 243.487
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) = 51.49 | 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 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78649    284.78649    45288.184    45288.184   -1018.5803   -1018.5803 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41095    293.41095    45293.881    45293.881   -1006.3528   -1006.3528 
Loop time of 457.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.189 ns/day, 127.162 hours/ns, 2.184 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 456.53     | 456.53     | 456.53     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24951    | 0.24951    | 0.24951    |   0.0 |  0.05
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.92964    | 0.92964    | 0.92964    |   0.0 |  0.20
Other   |            | 0.07637    |            |       |  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:    972335 ave 972335 max 972335 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94467e+06 ave 1.94467e+06 max 1.94467e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944670
Ave neighs/atom = 243.084
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) = 51.49 | 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 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41095    293.41095    45293.881    45293.881   -1006.3528   -1006.3528 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54507    294.54507    45280.908    45280.908   -5.3431623   -5.3431623 
Loop time of 494.131 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.175 ns/day, 137.259 hours/ns, 2.024 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 492.8      | 492.8      | 492.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24132    | 0.24132    | 0.24132    |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.01       | 1.01       | 1.01       |   0.0 |  0.20
Other   |            | 0.07685    |            |       |  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:    972108 ave 972108 max 972108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94422e+06 ave 1.94422e+06 max 1.94422e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944216
Ave neighs/atom = 243.027
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) = 51.49 | 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 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54507    294.54507    45280.908    45280.908   -5.3431623   -5.3431623 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60312    294.60312    45255.571    45255.571    2129.7618    2129.7618 
Loop time of 501.603 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.172 ns/day, 139.334 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    | 500.33     | 500.33     | 500.33     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2206     | 0.2206     | 0.2206     |   0.0 |  0.04
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.95766    | 0.95766    | 0.95766    |   0.0 |  0.19
Other   |            | 0.09705    |            |       |  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:    972639 ave 972639 max 972639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94528e+06 ave 1.94528e+06 max 1.94528e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945278
Ave neighs/atom = 243.16
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 = 292.76489202607, Press = -88.2009132743854
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   -58353.054   -58353.054   -58657.659   -58657.659    294.60312    294.60312    45255.571    45255.571    2129.7618    2129.7618 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21072    294.21072    45256.379    45256.379    2631.0179    2631.0179 
Loop time of 493.854 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.175 ns/day, 137.182 hours/ns, 2.025 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 492.74     | 492.74     | 492.74     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21466    | 0.21466    | 0.21466    |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.82468    | 0.82468    | 0.82468    |   0.0 |  0.17
Other   |            | 0.07677    |            |       |  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:    973625 ave 973625 max 973625 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94725e+06 ave 1.94725e+06 max 1.94725e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947250
Ave neighs/atom = 243.406
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 = 292.778595547622, Press = -82.2523183368276
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   -58343.312   -58343.312   -58647.512   -58647.512    294.21072    294.21072    45256.379    45256.379    2631.0179    2631.0179 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.749    45296.749   -1731.8087   -1731.8087 
Loop time of 498.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.355 hours/ns, 2.008 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 496.41     | 496.41     | 496.41     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36599    | 0.36599    | 0.36599    |   0.0 |  0.07
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 1.2097     | 1.2097     | 1.2097     |   0.0 |  0.24
Other   |            | 0.09709    |            |       |  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:    973649 ave 973649 max 973649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.9473e+06 ave 1.9473e+06 max 1.9473e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947298
Ave neighs/atom = 243.412
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 = 292.980364116939, Press = -58.8806355592744
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   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.749    45296.749   -1731.8087   -1731.8087 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36736    294.36736    45304.361    45304.361   -2065.3054   -2065.3054 
Loop time of 502.797 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.172 ns/day, 139.666 hours/ns, 1.989 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 501.42     | 501.42     | 501.42     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24092    | 0.24092    | 0.24092    |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0405     | 1.0405     | 1.0405     |   0.0 |  0.21
Other   |            | 0.09668    |            |       |  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:    971971 ave 971971 max 971971 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94394e+06 ave 1.94394e+06 max 1.94394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943942
Ave neighs/atom = 242.993
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 = 293.104942843604, Press = -10.6751260213225
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    -58345.16    -58345.16   -58649.522   -58649.522    294.36736    294.36736    45304.361    45304.361   -2065.3054   -2065.3054 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68721    294.68721     45285.18     45285.18   -620.88029   -620.88029 
Loop time of 494.951 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.175 ns/day, 137.486 hours/ns, 2.020 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 493.58     | 493.58     | 493.58     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30762    | 0.30762    | 0.30762    |   0.0 |  0.06
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.98692    | 0.98692    | 0.98692    |   0.0 |  0.20
Other   |            | 0.07718    |            |       |  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:    972261 ave 972261 max 972261 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94452e+06 ave 1.94452e+06 max 1.94452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944522
Ave neighs/atom = 243.065
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 = 293.026817498149, Press = -0.42980887145569
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   -58350.582   -58350.582   -58655.274   -58655.274    294.68721    294.68721     45285.18     45285.18   -620.88029   -620.88029 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85346    289.85346    45267.112    45267.112    1315.7747    1315.7747 
Loop time of 484.318 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.178 ns/day, 134.533 hours/ns, 2.065 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483        | 483        | 483        |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24208    | 0.24208    | 0.24208    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.97857    | 0.97857    | 0.97857    |   0.0 |  0.20
Other   |            | 0.09694    |            |       |  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:    972373 ave 972373 max 972373 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94475e+06 ave 1.94475e+06 max 1.94475e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944746
Ave neighs/atom = 243.093
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 = 293.123191370795, Press = -0.461209969891542
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   -58352.017   -58352.017   -58651.712   -58651.712    289.85346    289.85346    45267.112    45267.112    1315.7747    1315.7747 
   11000   -58343.511   -58343.511   -58648.765   -58648.765    295.23043    295.23043    45262.216    45262.216    2061.1615    2061.1615 
Loop time of 466.788 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.185 ns/day, 129.663 hours/ns, 2.142 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    | 465.79     | 465.79     | 465.79     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21155    | 0.21155    | 0.21155    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.71253    | 0.71253    | 0.71253    |   0.0 |  0.15
Other   |            | 0.07653    |            |       |  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:    973258 ave 973258 max 973258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94652e+06 ave 1.94652e+06 max 1.94652e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946516
Ave neighs/atom = 243.315
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 = 293.08406282753, Press = -8.74179018206056
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   -58343.511   -58343.511   -58648.765   -58648.765    295.23043    295.23043    45262.216    45262.216    2061.1615    2061.1615 
   12000   -58351.824   -58351.824   -58651.929   -58651.929    290.25032    290.25032      45283.3      45283.3   -314.26968   -314.26968 
Loop time of 525.732 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.164 ns/day, 146.037 hours/ns, 1.902 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.44     | 524.44     | 524.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36292    | 0.36292    | 0.36292    |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.85121    | 0.85121    | 0.85121    |   0.0 |  0.16
Other   |            | 0.07753    |            |       |  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:    973856 ave 973856 max 973856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94771e+06 ave 1.94771e+06 max 1.94771e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947712
Ave neighs/atom = 243.464
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 = 293.200883539022, Press = -13.6411288625669
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   -58351.824   -58351.824   -58651.929   -58651.929    290.25032    290.25032      45283.3      45283.3   -314.26968   -314.26968 
   13000   -58347.022   -58347.022   -58649.472   -58649.472    292.51842    292.51842    45314.993    45314.993   -3112.2524   -3112.2524 
Loop time of 533.812 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.162 ns/day, 148.281 hours/ns, 1.873 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    | 532.2      | 532.2      | 532.2      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20322    | 0.20322    | 0.20322    |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.2721     | 1.2721     | 1.2721     |   0.0 |  0.24
Other   |            | 0.1381     |            |       |  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:    972634 ave 972634 max 972634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94527e+06 ave 1.94527e+06 max 1.94527e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945268
Ave neighs/atom = 243.159
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 = 293.292062689487, Press = -7.78426223649712
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 
   13000   -58347.022   -58347.022   -58649.472   -58649.472    292.51842    292.51842    45314.993    45314.993   -3112.2524   -3112.2524 
   14000   -58345.663   -58345.663   -58650.559   -58650.559    294.88396    294.88396    45303.855    45303.855   -2101.4958   -2101.4958 
Loop time of 522.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.165 ns/day, 145.100 hours/ns, 1.914 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 520.91     | 520.91     | 520.91     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28299    | 0.28299    | 0.28299    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 1.0696     | 1.0696     | 1.0696     |   0.0 |  0.20
Other   |            | 0.09716    |            |       |  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:    971503 ave 971503 max 971503 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94301e+06 ave 1.94301e+06 max 1.94301e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943006
Ave neighs/atom = 242.876
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 = 293.219523055369, Press = 2.72844359058734
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 
   14000   -58345.663   -58345.663   -58650.559   -58650.559    294.88396    294.88396    45303.855    45303.855   -2101.4958   -2101.4958 
   15000   -58356.636   -58356.636   -58655.522   -58655.522    289.07188    289.07188    45262.556    45262.556    1323.9235    1323.9235 
Loop time of 505.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.171 ns/day, 140.503 hours/ns, 1.977 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 504.39     | 504.39     | 504.39     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26251    | 0.26251    | 0.26251    |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.0048     | 1.0048     | 1.0048     |   0.0 |  0.20
Other   |            | 0.1576     |            |       |  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:    971638 ave 971638 max 971638 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94328e+06 ave 1.94328e+06 max 1.94328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943276
Ave neighs/atom = 242.91
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 = 293.173523675642, Press = 3.01469121241325
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 
   15000   -58356.636   -58356.636   -58655.522   -58655.522    289.07188    289.07188    45262.556    45262.556    1323.9235    1323.9235 
   16000   -58346.089   -58346.089   -58649.401   -58649.401    293.35203    293.35203    45260.528    45260.528    2225.4897    2225.4897 
Loop time of 515.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.167 ns/day, 143.295 hours/ns, 1.939 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 514.69     | 514.69     | 514.69     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.03
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.87556    | 0.87556    | 0.87556    |   0.0 |  0.17
Other   |            | 0.1352     |            |       |  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:    973444 ave 973444 max 973444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94689e+06 ave 1.94689e+06 max 1.94689e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946888
Ave neighs/atom = 243.361
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 = 293.081152423556, Press = -2.46089311873244
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 
   16000   -58346.089   -58346.089   -58649.401   -58649.401    293.35203    293.35203    45260.528    45260.528    2225.4897    2225.4897 
   17000   -58351.116   -58351.116   -58653.401   -58653.401    292.35829    292.35829    45274.234    45274.234    462.85758    462.85758 
Loop time of 484.382 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.178 ns/day, 134.551 hours/ns, 2.064 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483.11     | 483.11     | 483.11     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28295    | 0.28295    | 0.28295    |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.84962    | 0.84962    | 0.84962    |   0.0 |  0.18
Other   |            | 0.1373     |            |       |  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:    973563 ave 973563 max 973563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94713e+06 ave 1.94713e+06 max 1.94713e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947126
Ave neighs/atom = 243.391
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 = 293.088672214375, Press = -5.45858218340925
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 
   17000   -58351.116   -58351.116   -58653.401   -58653.401    292.35829    292.35829    45274.234    45274.234    462.85758    462.85758 
   18000   -58345.353   -58345.353   -58652.223   -58652.223    296.79369    296.79369    45294.838    45294.838   -1331.1485   -1331.1485 
Loop time of 482.957 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.179 ns/day, 134.155 hours/ns, 2.071 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.7      | 481.7      | 481.7      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13918    | 0.13918    | 0.13918    |   0.0 |  0.03
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.98092    | 0.98092    | 0.98092    |   0.0 |  0.20
Other   |            | 0.1372     |            |       |  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:    972832 ave 972832 max 972832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94566e+06 ave 1.94566e+06 max 1.94566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945664
Ave neighs/atom = 243.208
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 = 293.206455384734, Press = -4.88541291348412
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 
   18000   -58345.353   -58345.353   -58652.223   -58652.223    296.79369    296.79369    45294.838    45294.838   -1331.1485   -1331.1485 
   19000   -58348.158   -58348.158   -58649.686   -58649.686    291.62695    291.62695    45311.355    45311.355   -2817.2235   -2817.2235 
Loop time of 475.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.182 ns/day, 131.981 hours/ns, 2.105 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    | 473.98     | 473.98     | 473.98     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1744     | 0.1744     | 0.1744     |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.91974    | 0.91974    | 0.91974    |   0.0 |  0.19
Other   |            | 0.05698    |            |       |  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:    972113 ave 972113 max 972113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94423e+06 ave 1.94423e+06 max 1.94423e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944226
Ave neighs/atom = 243.028
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 = 293.225325767486, Press = -0.364263584601695
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 
   19000   -58348.158   -58348.158   -58649.686   -58649.686    291.62695    291.62695    45311.355    45311.355   -2817.2235   -2817.2235 
   20000   -58350.606   -58350.606   -58652.562   -58652.562    292.04004    292.04004    45277.692    45277.692    184.37634    184.37634 
Loop time of 477.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.772 hours/ns, 2.092 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    | 476.72     | 476.72     | 476.72     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26232    | 0.26232    | 0.26232    |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.86177    | 0.86177    | 0.86177    |   0.0 |  0.18
Other   |            | 0.1344     |            |       |  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:    971462 ave 971462 max 971462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94292e+06 ave 1.94292e+06 max 1.94292e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1942924
Ave neighs/atom = 242.865
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 = 293.314351847366, Press = 5.86263228006392
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 
   20000   -58350.606   -58350.606   -58652.562   -58652.562    292.04004    292.04004    45277.692    45277.692    184.37634    184.37634 
   21000   -58344.532   -58344.532   -58652.587   -58652.587    297.93904    297.93904    45253.846    45253.846    2705.2507    2705.2507 
Loop time of 476.991 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.498 hours/ns, 2.096 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.72     | 475.72     | 475.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22483    | 0.22483    | 0.22483    |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.95358    | 0.95358    | 0.95358    |   0.0 |  0.20
Other   |            | 0.09706    |            |       |  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:    972934 ave 972934 max 972934 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94587e+06 ave 1.94587e+06 max 1.94587e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945868
Ave neighs/atom = 243.233
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
45280.6272453473

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0