# 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 3.3040000051260003*${_u_distance}
variable latticeconst_converted equal 3.3040000051260003*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.304000005126
Lattice spacing in x,y,z = 3.304 3.304 3.304
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.04 33.04 33.04)
  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_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_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 36067.8386318726    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8386318726/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8386318726/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8386318726/(1*1*${_u_distance})
variable      V0_metal equal 36067.8386318726/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36067.8386318726*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36067.8386318726 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -16129.42    -16129.42       -16200       -16200       273.15       273.15    36067.839    36067.839    2090.1409    2090.1409 
    1000   -16058.465   -16058.465   -16125.899   -16125.899    260.97455    260.97455    36133.116    36133.116      913.815      913.815 
Loop time of 5.84092 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.792 ns/day, 1.622 hours/ns, 171.206 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5493     | 5.5493     | 5.5493     |   0.0 | 95.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058747   | 0.058747   | 0.058747   |   0.0 |  1.01
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16217    | 0.16217    | 0.16217    |   0.0 |  2.78
Other   |            | 0.07067    |            |       |  1.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  176000 ave 176000 max 176000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176000
Ave neighs/atom = 88
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16058.465   -16058.465   -16125.899   -16125.899    260.97455    260.97455    36133.116    36133.116      913.815      913.815 
    2000   -16055.361   -16055.361   -16133.703   -16133.703    303.19383    303.19383    36197.411    36197.411   -2278.6309   -2278.6309 
Loop time of 6.31774 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.676 ns/day, 1.755 hours/ns, 158.284 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    | 6.0896     | 6.0896     | 6.0896     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044268   | 0.044268   | 0.044268   |   0.0 |  0.70
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.17311    | 0.17311    | 0.17311    |   0.0 |  2.74
Other   |            | 0.01068    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  176174 ave 176174 max 176174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176174
Ave neighs/atom = 88.087
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16055.361   -16055.361   -16133.703   -16133.703    303.19383    303.19383    36197.411    36197.411   -2278.6309   -2278.6309 
    3000   -16059.556   -16059.556    -16129.18    -16129.18    269.45316    269.45316    36117.174    36117.174     1723.788     1723.788 
Loop time of 6.27033 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.779 ns/day, 1.742 hours/ns, 159.481 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0408     | 6.0408     | 6.0408     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080775   | 0.080775   | 0.080775   |   0.0 |  1.29
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.13791    | 0.13791    | 0.13791    |   0.0 |  2.20
Other   |            | 0.0108     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175194 ave 175194 max 175194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175194
Ave neighs/atom = 87.597
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16059.556   -16059.556    -16129.18    -16129.18    269.45316    269.45316    36117.174    36117.174     1723.788     1723.788 
    4000   -16057.131   -16057.131   -16130.119   -16130.119     282.4719     282.4719    36170.868    36170.868   -1081.4728   -1081.4728 
Loop time of 6.38128 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.540 ns/day, 1.773 hours/ns, 156.708 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    | 6.2219     | 6.2219     | 6.2219     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024423   | 0.024423   | 0.024423   |   0.0 |  0.38
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.12389    | 0.12389    | 0.12389    |   0.0 |  1.94
Other   |            | 0.01104    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  176128 ave 176128 max 176128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176128
Ave neighs/atom = 88.064
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16057.131   -16057.131   -16130.119   -16130.119     282.4719     282.4719    36170.868    36170.868   -1081.4728   -1081.4728 
    5000   -16059.366   -16059.366   -16130.625   -16130.625    275.78287    275.78287    36142.332    36142.332    497.69716    497.69716 
Loop time of 6.35676 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.592 ns/day, 1.766 hours/ns, 157.313 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    | 6.1304     | 6.1304     | 6.1304     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045417   | 0.045417   | 0.045417   |   0.0 |  0.71
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16996    | 0.16996    | 0.16996    |   0.0 |  2.67
Other   |            | 0.01098    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175478 ave 175478 max 175478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175478
Ave neighs/atom = 87.739
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 = 272.969263315736, Press = -134.589104522063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16059.366   -16059.366   -16130.625   -16130.625    275.78287    275.78287    36142.332    36142.332    497.69716    497.69716 
    6000   -16059.208   -16059.208   -16135.159   -16135.159    293.93601    293.93601    36138.896    36138.896    579.10224    579.10224 
Loop time of 6.42354 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.451 ns/day, 1.784 hours/ns, 155.677 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1915     | 6.1915     | 6.1915     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064364   | 0.064364   | 0.064364   |   0.0 |  1.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15663    | 0.15663    | 0.15663    |   0.0 |  2.44
Other   |            | 0.01098    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175912 ave 175912 max 175912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175912
Ave neighs/atom = 87.956
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 = 272.731491401786, Press = -15.5587123699325
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16059.208   -16059.208   -16135.159   -16135.159    293.93601    293.93601    36138.896    36138.896    579.10224    579.10224 
    7000    -16057.89    -16057.89    -16134.58    -16134.58    296.79527    296.79527    36154.215    36154.215   -48.568629   -48.568629 
Loop time of 6.27312 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.773 ns/day, 1.743 hours/ns, 159.410 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0532     | 6.0532     | 6.0532     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024195   | 0.024195   | 0.024195   |   0.0 |  0.39
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18482    | 0.18482    | 0.18482    |   0.0 |  2.95
Other   |            | 0.01084    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175954 ave 175954 max 175954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175954
Ave neighs/atom = 87.977
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 = 273.007366521813, Press = 18.7838749478145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16057.89    -16057.89    -16134.58    -16134.58    296.79527    296.79527    36154.215    36154.215   -48.568629   -48.568629 
    8000    -16057.95    -16057.95   -16126.296   -16126.296    264.50807    264.50807    36196.413    36196.413   -2315.3497   -2315.3497 
Loop time of 6.3685 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.567 ns/day, 1.769 hours/ns, 157.023 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    | 6.0768     | 6.0768     | 6.0768     |   0.0 | 95.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044705   | 0.044705   | 0.044705   |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23618    | 0.23618    | 0.23618    |   0.0 |  3.71
Other   |            | 0.01074    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175834 ave 175834 max 175834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175834
Ave neighs/atom = 87.917
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 = 272.789090989752, Press = -11.1291911116298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -16057.95    -16057.95   -16126.296   -16126.296    264.50807    264.50807    36196.413    36196.413   -2315.3497   -2315.3497 
    9000   -16058.689   -16058.689   -16126.569   -16126.569    262.70217    262.70217    36117.023    36117.023    1778.5946    1778.5946 
Loop time of 6.33666 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.635 ns/day, 1.760 hours/ns, 157.812 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    | 6.0148     | 6.0148     | 6.0148     |   0.0 | 94.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10448    | 0.10448    | 0.10448    |   0.0 |  1.65
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.1865     | 0.1865     | 0.1865     |   0.0 |  2.94
Other   |            | 0.0309     |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175012 ave 175012 max 175012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175012
Ave neighs/atom = 87.506
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 = 273.309299917174, Press = -2.70765017956603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16058.689   -16058.689   -16126.569   -16126.569    262.70217    262.70217    36117.023    36117.023    1778.5946    1778.5946 
   10000   -16059.211   -16059.211   -16130.088   -16130.088    274.30002    274.30002    36167.383    36167.383   -862.13075   -862.13075 
Loop time of 6.34112 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.625 ns/day, 1.761 hours/ns, 157.701 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0651     | 6.0651     | 6.0651     |   0.0 | 95.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079208   | 0.079208   | 0.079208   |   0.0 |  1.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.16604    | 0.16604    | 0.16604    |   0.0 |  2.62
Other   |            | 0.03076    |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  176386 ave 176386 max 176386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176386
Ave neighs/atom = 88.193
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 = 273.41995263735, Press = 3.4639768579873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16059.211   -16059.211   -16130.088   -16130.088    274.30002    274.30002    36167.383    36167.383   -862.13075   -862.13075 
   11000   -16056.652   -16056.652   -16130.872   -16130.872    287.23762    287.23762    36169.064    36169.064   -805.03837   -805.03837 
Loop time of 6.29458 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.726 ns/day, 1.748 hours/ns, 158.867 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    | 6.0537     | 6.0537     | 6.0537     |   0.0 | 96.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024159   | 0.024159   | 0.024159   |   0.0 |  0.38
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1658     | 0.1658     | 0.1658     |   0.0 |  2.63
Other   |            | 0.05088    |            |       |  0.81

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175624 ave 175624 max 175624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175624
Ave neighs/atom = 87.812
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 = 273.263264107701, Press = -4.44070307947887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16056.652   -16056.652   -16130.872   -16130.872    287.23762    287.23762    36169.064    36169.064   -805.03837   -805.03837 
   12000   -16057.329   -16057.329    -16127.91    -16127.91    273.15494    273.15494    36116.656    36116.656    1896.2026    1896.2026 
Loop time of 5.98155 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.444 ns/day, 1.662 hours/ns, 167.181 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7991     | 5.7991     | 5.7991     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024245   | 0.024245   | 0.024245   |   0.0 |  0.41
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14751    | 0.14751    | 0.14751    |   0.0 |  2.47
Other   |            | 0.01063    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  175418 ave 175418 max 175418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 175418
Ave neighs/atom = 87.709
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 = 273.390882825561, Press = -0.759302656905786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16057.329   -16057.329    -16127.91    -16127.91    273.15494    273.15494    36116.656    36116.656    1896.2026    1896.2026 
   13000   -16058.592   -16058.592   -16130.667   -16130.667    278.93721    278.93721    36181.381    36181.381   -1730.3955   -1730.3955 
Loop time of 5.71635 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.115 ns/day, 1.588 hours/ns, 174.937 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.516      | 5.516      | 5.516      |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043953   | 0.043953   | 0.043953   |   0.0 |  0.77
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14575    | 0.14575    | 0.14575    |   0.0 |  2.55
Other   |            | 0.01065    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  176406 ave 176406 max 176406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176406
Ave neighs/atom = 88.203
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
36150.9494734631

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0