# 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 3.390116661787033*${_u_distance}
variable latticeconst_converted equal 3.390116661787033*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.39011666178703
Lattice spacing in x,y,z = 3.39012 3.39012 3.39012
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.9012 33.9012 33.9012)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000322104 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 38962.2412051832    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38962.2412051832/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 38962.2412051832/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 38962.2412051832/(1*1*${_u_distance})
variable      V0_metal equal 38962.2412051832/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 38962.2412051832*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 38962.2412051832 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 4 4 4
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -71155.199   -71155.199   -71241.282   -71241.282       333.15       333.15    38962.241    38962.241    2359.1407    2359.1407 
    1000    -72530.38    -72530.38   -72613.064   -72613.064    319.99689    319.99689    38641.639    38641.639    626.89918    626.89918 
Loop time of 29.4723 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.932 ns/day, 8.187 hours/ns, 33.930 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.403     | 28.403     | 28.403     |   0.0 | 96.37
Neigh   | 0.63321    | 0.63321    | 0.63321    |   0.0 |  2.15
Comm    | 0.24853    | 0.24853    | 0.24853    |   0.0 |  0.84
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.12676    | 0.12676    | 0.12676    |   0.0 |  0.43
Other   |            | 0.06029    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19809 ave 19809 max 19809 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7552e+06 ave 3.7552e+06 max 3.7552e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3755204
Ave neighs/atom = 1877.6
Neighbor list builds = 4
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -72530.38    -72530.38   -72613.064   -72613.064    319.99689    319.99689    38641.639    38641.639    626.89918    626.89918 
    2000   -72532.534   -72532.534   -72625.273   -72625.273    358.90934    358.90934    38644.432    38644.432   -1932.0205   -1932.0205 
Loop time of 27.4391 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.149 ns/day, 7.622 hours/ns, 36.444 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.133     | 27.133     | 27.133     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12945    | 0.12945    | 0.12945    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1565     | 0.1565     | 0.1565     |   0.0 |  0.57
Other   |            | 0.01992    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19810 ave 19810 max 19810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75881e+06 ave 3.75881e+06 max 3.75881e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758814
Ave neighs/atom = 1879.41
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -72532.534   -72532.534   -72625.273   -72625.273    358.90934    358.90934    38644.432    38644.432   -1932.0205   -1932.0205 
    3000    -72548.77    -72548.77   -72633.066   -72633.066    326.23254    326.23254    38637.821    38637.821    252.67252    252.67252 
Loop time of 28.0257 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.083 ns/day, 7.785 hours/ns, 35.681 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.551     | 27.551     | 27.551     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26898    | 0.26898    | 0.26898    |   0.0 |  0.96
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18633    | 0.18633    | 0.18633    |   0.0 |  0.66
Other   |            | 0.01978    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19789 ave 19789 max 19789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75712e+06 ave 3.75712e+06 max 3.75712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3757120
Ave neighs/atom = 1878.56
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -72548.77    -72548.77   -72633.066   -72633.066    326.23254    326.23254    38637.821    38637.821    252.67252    252.67252 
    4000    -72536.19    -72536.19    -72623.54    -72623.54     338.0533     338.0533    38639.793    38639.793    860.89746    860.89746 
Loop time of 27.7807 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.110 ns/day, 7.717 hours/ns, 35.996 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.445     | 27.445     | 27.445     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18962    | 0.18962    | 0.18962    |   0.0 |  0.68
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1267     | 0.1267     | 0.1267     |   0.0 |  0.46
Other   |            | 0.01973    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19824 ave 19824 max 19824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75835e+06 ave 3.75835e+06 max 3.75835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758350
Ave neighs/atom = 1879.17
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) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -72536.19    -72536.19    -72623.54    -72623.54     338.0533     338.0533    38639.793    38639.793    860.89746    860.89746 
    5000   -72544.557   -72544.557   -72630.616   -72630.616    333.05672    333.05672    38635.735    38635.735    916.40799    916.40799 
Loop time of 28.5345 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.028 ns/day, 7.926 hours/ns, 35.045 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.117     | 28.117     | 28.117     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17049    | 0.17049    | 0.17049    |   0.0 |  0.60
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.22746    | 0.22746    | 0.22746    |   0.0 |  0.80
Other   |            | 0.01984    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19810 ave 19810 max 19810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7574e+06 ave 3.7574e+06 max 3.7574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3757398
Ave neighs/atom = 1878.7
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 = 325.669465402222, Press = 195.197360643564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -72544.557   -72544.557   -72630.616   -72630.616    333.05672    333.05672    38635.735    38635.735    916.40799    916.40799 
    6000   -72541.779   -72541.779   -72628.542   -72628.542    335.78161    335.78161    38633.233    38633.233    4507.2473    4507.2473 
Loop time of 27.7426 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.114 ns/day, 7.706 hours/ns, 36.046 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.403     | 27.403     | 27.403     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21016    | 0.21016    | 0.21016    |   0.0 |  0.76
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.089983   | 0.089983   | 0.089983   |   0.0 |  0.32
Other   |            | 0.0398     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19834 ave 19834 max 19834 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75807e+06 ave 3.75807e+06 max 3.75807e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758074
Ave neighs/atom = 1879.04
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 = 333.9856328742, Press = -6.64603829146074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -72541.779   -72541.779   -72628.542   -72628.542    335.78161    335.78161    38633.233    38633.233    4507.2473    4507.2473 
    7000   -72538.878   -72538.878   -72627.494   -72627.494    342.95345    342.95345    38622.193    38622.193    12384.951    12384.951 
Loop time of 33.3347 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.592 ns/day, 9.260 hours/ns, 29.999 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.846     | 32.846     | 32.846     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24988    | 0.24988    | 0.24988    |   0.0 |  0.75
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21896    | 0.21896    | 0.21896    |   0.0 |  0.66
Other   |            | 0.01993    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19831 ave 19831 max 19831 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75843e+06 ave 3.75843e+06 max 3.75843e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758432
Ave neighs/atom = 1879.22
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 = 332.781649657695, Press = -16.103061927947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -72538.878   -72538.878   -72627.494   -72627.494    342.95345    342.95345    38622.193    38622.193    12384.951    12384.951 
    8000   -72545.282   -72545.282   -72629.261   -72629.261    325.00825    325.00825    38635.427    38635.427    2980.3896    2980.3896 
Loop time of 34.8107 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.482 ns/day, 9.670 hours/ns, 28.727 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.493     | 34.493     | 34.493     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12931    | 0.12931    | 0.12931    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1681     | 0.1681     | 0.1681     |   0.0 |  0.48
Other   |            | 0.01985    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19798 ave 19798 max 19798 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75963e+06 ave 3.75963e+06 max 3.75963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3759634
Ave neighs/atom = 1879.82
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 = 333.191825579413, Press = -19.5927738900594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -72545.282   -72545.282   -72629.261   -72629.261    325.00825    325.00825    38635.427    38635.427    2980.3896    2980.3896 
    9000   -72537.491   -72537.491   -72624.392   -72624.392     336.3171     336.3171    38644.019    38644.019   -1361.2527   -1361.2527 
Loop time of 38.8571 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.224 ns/day, 10.794 hours/ns, 25.735 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.329     | 38.329     | 38.329     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31169    | 0.31169    | 0.31169    |   0.0 |  0.80
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15644    | 0.15644    | 0.15644    |   0.0 |  0.40
Other   |            | 0.0596     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19800 ave 19800 max 19800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75818e+06 ave 3.75818e+06 max 3.75818e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758184
Ave neighs/atom = 1879.09
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 = 333.156010130896, Press = -2.93862491360774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -72537.491   -72537.491   -72624.392   -72624.392     336.3171     336.3171    38644.019    38644.019   -1361.2527   -1361.2527 
   10000   -72544.628   -72544.628   -72631.077   -72631.077    334.56726    334.56726    38647.502    38647.502   -4756.7443   -4756.7443 
Loop time of 42.0617 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.054 ns/day, 11.684 hours/ns, 23.775 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    | 41.467     | 41.467     | 41.467     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37111    | 0.37111    | 0.37111    |   0.0 |  0.88
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16371    | 0.16371    | 0.16371    |   0.0 |  0.39
Other   |            | 0.0599     |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19822 ave 19822 max 19822 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75739e+06 ave 3.75739e+06 max 3.75739e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3757386
Ave neighs/atom = 1878.69
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 = 333.048656027811, Press = -2.25051162085303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -72544.628   -72544.628   -72631.077   -72631.077    334.56726    334.56726    38647.502    38647.502   -4756.7443   -4756.7443 
   11000   -72540.245   -72540.245   -72624.087   -72624.087    324.47707    324.47707    38641.026    38641.026    553.02935    553.02935 
Loop time of 45.1856 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.912 ns/day, 12.552 hours/ns, 22.131 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    | 44.523     | 44.523     | 44.523     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30645    | 0.30645    | 0.30645    |   0.0 |  0.68
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2459     | 0.2459     | 0.2459     |   0.0 |  0.54
Other   |            | 0.1098     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19800 ave 19800 max 19800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7572e+06 ave 3.7572e+06 max 3.7572e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3757200
Ave neighs/atom = 1878.6
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 = 333.241174402743, Press = -2.47329722266983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -72540.245   -72540.245   -72624.087   -72624.087    324.47707    324.47707    38641.026    38641.026    553.02935    553.02935 
   12000   -72541.012   -72541.012   -72627.707   -72627.707    335.51918    335.51918    38635.258    38635.258    4180.0243    4180.0243 
Loop time of 48.664 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.973     | 47.973     | 47.973     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34054    | 0.34054    | 0.34054    |   0.0 |  0.70
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27071    | 0.27071    | 0.27071    |   0.0 |  0.56
Other   |            | 0.07974    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19786 ave 19786 max 19786 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.75779e+06 ave 3.75779e+06 max 3.75779e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3757788
Ave neighs/atom = 1878.89
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 = 333.043587062103, Press = 1.52279174988604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.81 | 20.81 | 20.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -72541.012   -72541.012   -72627.707   -72627.707    335.51918    335.51918    38635.258    38635.258    4180.0243    4180.0243 
   13000    -72543.88    -72543.88   -72627.862   -72627.862     325.0178     325.0178    38630.784    38630.784    6151.4254    6151.4254 
Loop time of 47.8338 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.806 ns/day, 13.287 hours/ns, 20.906 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    | 47.243     | 47.243     | 47.243     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26838    | 0.26838    | 0.26838    |   0.0 |  0.56
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20628    | 0.20628    | 0.20628    |   0.0 |  0.43
Other   |            | 0.1165     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19802 ave 19802 max 19802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  3.7581e+06 ave 3.7581e+06 max 3.7581e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3758096
Ave neighs/atom = 1879.05
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
38640.364842914

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0