# 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 3.165200009942055*${_u_distance}
variable latticeconst_converted equal 3.165200009942055*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16520000994206
Lattice spacing in x,y,z = 3.1652 3.1652 3.1652
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.652 31.652 31.652)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000346899 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Ackland_2003_W__MO_141627196590_005
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5281386213    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5281386213/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5281386213/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5281386213/(1*1*${_u_distance})
variable      V0_metal equal 31710.5281386213/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5281386213*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5281386213 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 = 6.11476
  ghost atom cutoff = 6.11476
  binsize = 3.05738, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.11476
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17739.084   -17739.084       -17820       -17820       313.15       313.15    31710.528    31710.528    2725.4706    2725.4706 
    1000   -17661.037   -17661.037   -17741.128   -17741.128    309.95898    309.95898    31707.191    31707.191    2362.1212    2362.1212 
Loop time of 4.71118 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.339 ns/day, 1.309 hours/ns, 212.261 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    | 4.3631     | 4.3631     | 4.3631     |   0.0 | 92.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039038   | 0.039038   | 0.039038   |   0.0 |  0.83
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.299      | 0.299      | 0.299      |   0.0 |  6.35
Other   |            | 0.01003    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17661.037   -17661.037   -17741.128   -17741.128    309.95898    309.95898    31707.191    31707.191    2362.1212    2362.1212 
    2000    -17657.68    -17657.68   -17734.902   -17734.902    298.85637    298.85637    31725.014    31725.014   -711.03396   -711.03396 
Loop time of 5.73176 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.074 ns/day, 1.592 hours/ns, 174.466 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4315     | 5.4315     | 5.4315     |   0.0 | 94.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058082   | 0.058082   | 0.058082   |   0.0 |  1.01
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.23217    | 0.23217    | 0.23217    |   0.0 |  4.05
Other   |            | 0.01002    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17657.68    -17657.68   -17734.902   -17734.902    298.85637    298.85637    31725.014    31725.014   -711.03396   -711.03396 
    3000    -17662.51    -17662.51   -17740.462   -17740.462    301.68507    301.68507    31744.299    31744.299   -2612.3861   -2612.3861 
Loop time of 5.29702 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.311 ns/day, 1.471 hours/ns, 188.785 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.0565     | 5.0565     | 5.0565     |   0.0 | 95.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048068   | 0.048068   | 0.048068   |   0.0 |  0.91
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.18252    | 0.18252    | 0.18252    |   0.0 |  3.45
Other   |            | 0.009927   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -17662.51    -17662.51   -17740.462   -17740.462    301.68507    301.68507    31744.299    31744.299   -2612.3861   -2612.3861 
    4000   -17656.948   -17656.948   -17740.488   -17740.488    323.30887    323.30887    31730.953    31730.953   -85.253815   -85.253815 
Loop time of 5.7649 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.987 ns/day, 1.601 hours/ns, 173.464 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    | 5.4923     | 5.4923     | 5.4923     |   0.0 | 95.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018494   | 0.018494   | 0.018494   |   0.0 |  0.32
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.22395    | 0.22395    | 0.22395    |   0.0 |  3.88
Other   |            | 0.03008    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
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) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17656.948   -17656.948   -17740.488   -17740.488    323.30887    323.30887    31730.953    31730.953   -85.253815   -85.253815 
    5000   -17661.128   -17661.128   -17743.019   -17743.019    316.92964    316.92964    31702.424    31702.424    2745.5701    2745.5701 
Loop time of 5.82869 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.823 ns/day, 1.619 hours/ns, 171.565 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    | 5.518      | 5.518      | 5.518      |   0.0 | 94.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018013   | 0.018013   | 0.018013   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.24275    | 0.24275    | 0.24275    |   0.0 |  4.16
Other   |            | 0.0499     |            |       |  0.86

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 307.140416378079, Press = -115.99941163187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17661.128   -17661.128   -17743.019   -17743.019    316.92964    316.92964    31702.424    31702.424    2745.5701    2745.5701 
    6000   -17659.455   -17659.455   -17741.701   -17741.701    318.30019    318.30019    31732.615    31732.615   -634.11514   -634.11514 
Loop time of 5.4864 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.748 ns/day, 1.524 hours/ns, 182.269 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    | 5.2967     | 5.2967     | 5.2967     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034363   | 0.034363   | 0.034363   |   0.0 |  0.63
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1456     | 0.1456     | 0.1456     |   0.0 |  2.65
Other   |            | 0.009723   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.914475976096, Press = -33.6026992274689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17659.455   -17659.455   -17741.701   -17741.701    318.30019    318.30019    31732.615    31732.615   -634.11514   -634.11514 
    7000   -17661.884   -17661.884   -17740.644   -17740.644    304.80947    304.80947    31706.624    31706.624    1575.0568    1575.0568 
Loop time of 5.43142 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.907 ns/day, 1.509 hours/ns, 184.114 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9681     | 4.9681     | 4.9681     |   0.0 | 91.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078279   | 0.078279   | 0.078279   |   0.0 |  1.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37517    | 0.37517    | 0.37517    |   0.0 |  6.91
Other   |            | 0.009848   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.741797614476, Press = -20.4887503749132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17661.884   -17661.884   -17740.644   -17740.644    304.80947    304.80947    31706.624    31706.624    1575.0568    1575.0568 
    8000   -17662.605   -17662.605    -17743.17    -17743.17    311.79419    311.79419    31732.102    31732.102   -740.84837   -740.84837 
Loop time of 5.23794 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.495 ns/day, 1.455 hours/ns, 190.915 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9259     | 4.9259     | 4.9259     |   0.0 | 94.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056226   | 0.056226   | 0.056226   |   0.0 |  1.07
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24582    | 0.24582    | 0.24582    |   0.0 |  4.69
Other   |            | 0.009931   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
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 = 312.810951104952, Press = -18.072307206115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17662.605   -17662.605    -17743.17    -17743.17    311.79419    311.79419    31732.102    31732.102   -740.84837   -740.84837 
    9000   -17658.975   -17658.975   -17740.831   -17740.831    316.79389    316.79389    31750.526    31750.526   -2533.7801   -2533.7801 
Loop time of 5.64047 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.318 ns/day, 1.567 hours/ns, 177.290 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    | 5.3258     | 5.3258     | 5.3258     |   0.0 | 94.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078324   | 0.078324   | 0.078324   |   0.0 |  1.39
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.18624    | 0.18624    | 0.18624    |   0.0 |  3.30
Other   |            | 0.05007    |            |       |  0.89

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.186127129732, Press = -9.06006914459012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17658.975   -17658.975   -17740.831   -17740.831    316.79389    316.79389    31750.526    31750.526   -2533.7801   -2533.7801 
   10000   -17661.882   -17661.882    -17742.39    -17742.39    311.57517    311.57517    31756.734    31756.734   -2667.1692   -2667.1692 
Loop time of 5.38029 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.059 ns/day, 1.495 hours/ns, 185.864 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    | 5.0196     | 5.0196     | 5.0196     |   0.0 | 93.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085802   | 0.085802   | 0.085802   |   0.0 |  1.59
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.26501    | 0.26501    | 0.26501    |   0.0 |  4.93
Other   |            | 0.00981    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.274092807939, Press = -5.71914797429511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17661.882   -17661.882    -17742.39    -17742.39    311.57517    311.57517    31756.734    31756.734   -2667.1692   -2667.1692 
   11000   -17659.423   -17659.423   -17740.023   -17740.023    311.92989    311.92989    31743.218    31743.218    -1591.244    -1591.244 
Loop time of 5.86559 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.730 ns/day, 1.629 hours/ns, 170.486 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    | 5.5099     | 5.5099     | 5.5099     |   0.0 | 93.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078955   | 0.078955   | 0.078955   |   0.0 |  1.35
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.22672    | 0.22672    | 0.22672    |   0.0 |  3.87
Other   |            | 0.04997    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
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 = 312.710294158981, Press = 0.755154360186853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17659.423   -17659.423   -17740.023   -17740.023    311.92989    311.92989    31743.218    31743.218    -1591.244    -1591.244 
   12000   -17655.384   -17655.384    -17737.99    -17737.99    319.69137    319.69137    31716.647    31716.647    1464.5792    1464.5792 
Loop time of 5.49648 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.719 ns/day, 1.527 hours/ns, 181.934 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1228     | 5.1228     | 5.1228     |   0.0 | 93.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11818    | 0.11818    | 0.11818    |   0.0 |  2.15
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24562    | 0.24562    | 0.24562    |   0.0 |  4.47
Other   |            | 0.009897   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 312.999133979352, Press = 7.3933322034489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17655.384   -17655.384    -17737.99    -17737.99    319.69137    319.69137    31716.647    31716.647    1464.5792    1464.5792 
   13000   -17660.327   -17660.327   -17739.587   -17739.587    306.74454    306.74454    31704.956    31704.956    2106.8285    2106.8285 
Loop time of 5.90178 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.640 ns/day, 1.639 hours/ns, 169.440 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5776     | 5.5776     | 5.5776     |   0.0 | 94.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078488   | 0.078488   | 0.078488   |   0.0 |  1.33
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.20566    | 0.20566    | 0.20566    |   0.0 |  3.48
Other   |            | 0.04004    |            |       |  0.68

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.208422132941, Press = -3.19507919889601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17660.327   -17660.327   -17739.587   -17739.587    306.74454    306.74454    31704.956    31704.956    2106.8285    2106.8285 
   14000   -17659.272   -17659.272   -17741.219   -17741.219    317.14095    317.14095    31747.432    31747.432     -2796.63     -2796.63 
Loop time of 5.7529 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.019 ns/day, 1.598 hours/ns, 173.825 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    | 5.4516     | 5.4516     | 5.4516     |   0.0 | 94.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017877   | 0.017877   | 0.017877   |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25361    | 0.25361    | 0.25361    |   0.0 |  4.41
Other   |            | 0.0298     |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.324068849029, Press = -6.08634035194995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17659.272   -17659.272   -17741.219   -17741.219    317.14095    317.14095    31747.432    31747.432     -2796.63     -2796.63 
   15000     -17658.8     -17658.8   -17739.964   -17739.964     314.1137     314.1137    31722.189    31722.189    279.48236    279.48236 
Loop time of 5.19631 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.627 ns/day, 1.443 hours/ns, 192.444 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7528     | 4.7528     | 4.7528     |   0.0 | 91.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067948   | 0.067948   | 0.067948   |   0.0 |  1.31
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.32554    | 0.32554    | 0.32554    |   0.0 |  6.26
Other   |            | 0.04995    |            |       |  0.96

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
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 = 313.250464508501, Press = 1.01813059006712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -17658.8     -17658.8   -17739.964   -17739.964     314.1137     314.1137    31722.189    31722.189    279.48236    279.48236 
   16000   -17661.708   -17661.708   -17741.586   -17741.586    309.13637    309.13637    31702.995    31702.995    2574.7161    2574.7161 
Loop time of 5.23265 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.512 ns/day, 1.454 hours/ns, 191.108 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9375     | 4.9375     | 4.9375     |   0.0 | 94.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058026   | 0.058026   | 0.058026   |   0.0 |  1.11
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22705    | 0.22705    | 0.22705    |   0.0 |  4.34
Other   |            | 0.01001    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 313.264028868552, Press = -3.30721036575487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17661.708   -17661.708   -17741.586   -17741.586    309.13637    309.13637    31702.995    31702.995    2574.7161    2574.7161 
   17000    -17659.15    -17659.15   -17739.441   -17739.441    310.73638    310.73638    31745.664    31745.664   -2379.7643   -2379.7643 
Loop time of 5.52723 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.632 ns/day, 1.535 hours/ns, 180.922 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2043     | 5.2043     | 5.2043     |   0.0 | 94.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088035   | 0.088035   | 0.088035   |   0.0 |  1.59
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18495    | 0.18495    | 0.18495    |   0.0 |  3.35
Other   |            | 0.04988    |            |       |  0.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
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 = 313.103085316969, Press = -0.279470252197819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17659.15    -17659.15   -17739.441   -17739.441    310.73638    310.73638    31745.664    31745.664   -2379.7643   -2379.7643 
   18000   -17662.131   -17662.131   -17741.242   -17741.242    306.16864    306.16864    31727.129    31727.129    397.02598    397.02598 
Loop time of 5.50451 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.696 ns/day, 1.529 hours/ns, 181.669 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1885     | 5.1885     | 5.1885     |   0.0 | 94.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018246   | 0.018246   | 0.018246   |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28764    | 0.28764    | 0.28764    |   0.0 |  5.23
Other   |            | 0.01009    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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
31727.042307465

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0