# 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 3.302531123161316*${_u_distance}
variable latticeconst_converted equal 3.302531123161316*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30253112316132
Lattice spacing in x,y,z = 3.30253 3.30253 3.30253
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00031209 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36019.7552350823    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7552350823/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7552350823/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7552350823/(1*1*${_u_distance})
variable      V0_metal equal 36019.7552350823/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36019.7552350823*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36019.7552350823 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16099.088   -16099.088   -16180.003   -16180.003       313.15       313.15    36019.755    36019.755    2399.4185    2399.4185 
    1000   -16017.247   -16017.247   -16096.312   -16096.312    305.98771    305.98771    36189.229    36189.229   -2162.5238   -2162.5238 
Loop time of 9.51711 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.078 ns/day, 2.644 hours/ns, 105.074 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2895     | 9.2895     | 9.2895     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031476   | 0.031476   | 0.031476   |   0.0 |  0.33
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.18423    | 0.18423    | 0.18423    |   0.0 |  1.94
Other   |            | 0.01189    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16017.247   -16017.247   -16096.312   -16096.312    305.98771    305.98771    36189.229    36189.229   -2162.5238   -2162.5238 
    2000   -16014.503   -16014.503   -16098.923   -16098.923    326.71529    326.71529    36219.976    36219.976   -3374.5878   -3374.5878 
Loop time of 10.0203 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.623 ns/day, 2.783 hours/ns, 99.798 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7946     | 9.7946     | 9.7946     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050956   | 0.050956   | 0.050956   |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14301    | 0.14301    | 0.14301    |   0.0 |  1.43
Other   |            | 0.03168    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273266 ave 273266 max 273266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273266
Ave neighs/atom = 136.633
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16014.503   -16014.503   -16098.923   -16098.923    326.71529    326.71529    36219.976    36219.976   -3374.5878   -3374.5878 
    3000   -16018.131   -16018.131   -16106.936   -16106.936    343.68237    343.68237    36199.221    36199.221   -2632.8351   -2632.8351 
Loop time of 11.5655 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.471 ns/day, 3.213 hours/ns, 86.464 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.259     | 11.259     | 11.259     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091417   | 0.091417   | 0.091417   |   0.0 |  0.79
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.18267    | 0.18267    | 0.18267    |   0.0 |  1.58
Other   |            | 0.03209    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  272944 ave 272944 max 272944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272944
Ave neighs/atom = 136.472
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16018.131   -16018.131   -16106.936   -16106.936    343.68237    343.68237    36199.221    36199.221   -2632.8351   -2632.8351 
    4000   -16015.207   -16015.207   -16096.597   -16096.597       314.99       314.99    36177.798    36177.798   -1065.4869   -1065.4869 
Loop time of 11.4977 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.515 ns/day, 3.194 hours/ns, 86.974 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    | 11.161     | 11.161     | 11.161     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061398   | 0.061398   | 0.061398   |   0.0 |  0.53
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.2429     | 0.2429     | 0.2429     |   0.0 |  2.11
Other   |            | 0.03199    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5417 ave 5417 max 5417 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:  272796 ave 272796 max 272796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272796
Ave neighs/atom = 136.398
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16015.207   -16015.207   -16096.597   -16096.597       314.99       314.99    36177.798    36177.798   -1065.4869   -1065.4869 
    5000   -16019.406   -16019.406   -16097.704   -16097.704    303.02103    303.02103    36171.135    36171.135    -1218.497    -1218.497 
Loop time of 11.2848 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.656 ns/day, 3.135 hours/ns, 88.615 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.019     | 11.019     | 11.019     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071497   | 0.071497   | 0.071497   |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14277    | 0.14277    | 0.14277    |   0.0 |  1.27
Other   |            | 0.05191    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273108 ave 273108 max 273108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273108
Ave neighs/atom = 136.554
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 = 312.543333016791, Press = 462.411071995624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16019.406   -16019.406   -16097.704   -16097.704    303.02103    303.02103    36171.135    36171.135    -1218.497    -1218.497 
    6000   -16014.994   -16014.994   -16098.439   -16098.439    322.93981    322.93981    36119.614    36119.614    1638.5518    1638.5518 
Loop time of 11.7839 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.332 ns/day, 3.273 hours/ns, 84.862 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.505     | 11.505     | 11.505     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051252   | 0.051252   | 0.051252   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21572    | 0.21572    | 0.21572    |   0.0 |  1.83
Other   |            | 0.01186    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5429 ave 5429 max 5429 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:  273174 ave 273174 max 273174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273174
Ave neighs/atom = 136.587
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 = 313.402875968804, Press = 48.2808135021218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16014.994   -16014.994   -16098.439   -16098.439    322.93981    322.93981    36119.614    36119.614    1638.5518    1638.5518 
    7000    -16013.81    -16013.81   -16097.949   -16097.949    325.62433    325.62433     36148.32     36148.32    677.98894    677.98894 
Loop time of 11.5715 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.467 ns/day, 3.214 hours/ns, 86.420 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.221     | 11.221     | 11.221     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09186    | 0.09186    | 0.09186    |   0.0 |  0.79
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.22691    | 0.22691    | 0.22691    |   0.0 |  1.96
Other   |            | 0.03207    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5434 ave 5434 max 5434 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:  273268 ave 273268 max 273268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273268
Ave neighs/atom = 136.634
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 = 313.724534160539, Press = 5.66289291208269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16013.81    -16013.81   -16097.949   -16097.949    325.62433    325.62433     36148.32     36148.32    677.98894    677.98894 
    8000   -16018.295   -16018.295   -16098.038   -16098.038    308.61537    308.61537    36162.327    36162.327   -563.57094   -563.57094 
Loop time of 12.0723 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.157 ns/day, 3.353 hours/ns, 82.834 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.802     | 11.802     | 11.802     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091762   | 0.091762   | 0.091762   |   0.0 |  0.76
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.16632    | 0.16632    | 0.16632    |   0.0 |  1.38
Other   |            | 0.01214    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  273148 ave 273148 max 273148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273148
Ave neighs/atom = 136.574
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 = 313.485232598787, Press = 9.22804163937501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16018.295   -16018.295   -16098.038   -16098.038    308.61537    308.61537    36162.327    36162.327   -563.57094   -563.57094 
    9000   -16016.941   -16016.941   -16097.787   -16097.787    312.88062    312.88062    36164.226    36164.226   -356.13993   -356.13993 
Loop time of 11.6226 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.434 ns/day, 3.229 hours/ns, 86.039 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.392     | 11.392     | 11.392     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032385   | 0.032385   | 0.032385   |   0.0 |  0.28
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18642    | 0.18642    | 0.18642    |   0.0 |  1.60
Other   |            | 0.01189    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 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:  273240 ave 273240 max 273240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273240
Ave neighs/atom = 136.62
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 = 313.198057347415, Press = 9.48650419474425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16016.941   -16016.941   -16097.787   -16097.787    312.88062    312.88062    36164.226    36164.226   -356.13993   -356.13993 
   10000   -16020.593   -16020.593   -16100.803   -16100.803    310.42298    310.42298    36158.444    36158.444   -591.07405   -591.07405 
Loop time of 10.9493 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.891 ns/day, 3.041 hours/ns, 91.330 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.62      | 10.62      | 10.62      |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07108    | 0.07108    | 0.07108    |   0.0 |  0.65
Output  | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 |   0.0 |  0.00
Modify  | 0.24671    | 0.24671    | 0.24671    |   0.0 |  2.25
Other   |            | 0.01177    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5422 ave 5422 max 5422 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:  273174 ave 273174 max 273174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273174
Ave neighs/atom = 136.587
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 = 313.153918734405, Press = 3.91757917016431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16020.593   -16020.593   -16100.803   -16100.803    310.42298    310.42298    36158.444    36158.444   -591.07405   -591.07405 
   11000   -16016.848   -16016.848   -16096.617   -16096.617    308.71383    308.71383    36130.671    36130.671    960.37759    960.37759 
Loop time of 11.0579 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.813 ns/day, 3.072 hours/ns, 90.433 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.807     | 10.807     | 10.807     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09224    | 0.09224    | 0.09224    |   0.0 |  0.83
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.12655    | 0.12655    | 0.12655    |   0.0 |  1.14
Other   |            | 0.03192    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5428 ave 5428 max 5428 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:  273142 ave 273142 max 273142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273142
Ave neighs/atom = 136.571
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 = 313.178724052678, Press = -0.55171935417666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16016.848   -16016.848   -16096.617   -16096.617    308.71383    308.71383    36130.671    36130.671    960.37759    960.37759 
   12000   -16019.697   -16019.697   -16099.259   -16099.259    307.91249    307.91249    36197.735    36197.735   -2634.7502   -2634.7502 
Loop time of 10.9052 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.923 ns/day, 3.029 hours/ns, 91.699 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.657     | 10.657     | 10.657     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051227   | 0.051227   | 0.051227   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18535    | 0.18535    | 0.18535    |   0.0 |  1.70
Other   |            | 0.01194    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  273300 ave 273300 max 273300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273300
Ave neighs/atom = 136.65
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 = 313.146379128882, Press = -10.2931931613542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16019.697   -16019.697   -16099.259   -16099.259    307.91249    307.91249    36197.735    36197.735   -2634.7502   -2634.7502 
   13000   -16015.859   -16015.859    -16095.39    -16095.39    307.79283    307.79283    36175.551    36175.551   -1104.0139   -1104.0139 
Loop time of 10.9635 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.881 ns/day, 3.045 hours/ns, 91.212 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.726     | 10.726     | 10.726     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051161   | 0.051161   | 0.051161   |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.17468    | 0.17468    | 0.17468    |   0.0 |  1.59
Other   |            | 0.01174    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5421 ave 5421 max 5421 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:  273080 ave 273080 max 273080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273080
Ave neighs/atom = 136.54
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
36155.2447891795

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0