# 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 6.126234233379364*${_u_distance}
variable latticeconst_converted equal 6.126234233379364*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  6.12623423337936
Lattice spacing in x,y,z = 6.12623 6.12623 6.12623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470877 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 229922.140227974    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*1*${_u_distance})
variable      V0_metal equal 229922.140227974/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 229922.140227974*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 229922.140227974 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14.2649
  ghost atom cutoff = 14.2649
  binsize = 7.13245, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.2649
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6230.2021   -6230.2021   -6402.4111   -6402.4111       333.15       333.15    229922.14    229922.14    800.00541    800.00541 
    1000   -6035.8256   -6035.8256   -6214.0018   -6214.0018    344.69388    344.69388    236348.93    236348.93    12.017606    12.017606 
Loop time of 16.0898 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.370 ns/day, 4.469 hours/ns, 62.151 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.716     | 15.716     | 15.716     |   0.0 | 97.67
Neigh   | 0.16271    | 0.16271    | 0.16271    |   0.0 |  1.01
Comm    | 0.048004   | 0.048004   | 0.048004   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.14513    | 0.14513    | 0.14513    |   0.0 |  0.90
Other   |            | 0.01834    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812752 ave 812752 max 812752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812752
Ave neighs/atom = 203.188
Neighbor list builds = 7
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6035.8256   -6035.8256   -6214.0018   -6214.0018    344.69388    344.69388    236348.93    236348.93    12.017606    12.017606 
    2000   -6045.3227   -6045.3227   -6220.9803   -6220.9803    339.82165    339.82165    236405.93    236405.93   -109.60284   -109.60284 
Loop time of 18.383 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.700 ns/day, 5.106 hours/ns, 54.398 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.961     | 17.961     | 17.961     |   0.0 | 97.70
Neigh   | 0.17745    | 0.17745    | 0.17745    |   0.0 |  0.97
Comm    | 0.058627   | 0.058627   | 0.058627   |   0.0 |  0.32
Output  | 0.0024979  | 0.0024979  | 0.0024979  |   0.0 |  0.01
Modify  | 0.15933    | 0.15933    | 0.15933    |   0.0 |  0.87
Other   |            | 0.02407    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  811764 ave 811764 max 811764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 811764
Ave neighs/atom = 202.941
Neighbor list builds = 7
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6045.3227   -6045.3227   -6220.9803   -6220.9803    339.82165    339.82165    236405.93    236405.93   -109.60284   -109.60284 
    3000   -6057.7373   -6057.7373   -6224.8036   -6224.8036     323.2012     323.2012    235925.83    235925.83    33.791104    33.791104 
Loop time of 16.1452 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.351 ns/day, 4.485 hours/ns, 61.938 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.806     | 15.806     | 15.806     |   0.0 | 97.90
Neigh   | 0.12829    | 0.12829    | 0.12829    |   0.0 |  0.79
Comm    | 0.047549   | 0.047549   | 0.047549   |   0.0 |  0.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14492    | 0.14492    | 0.14492    |   0.0 |  0.90
Other   |            | 0.01821    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812522 ave 812522 max 812522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812522
Ave neighs/atom = 203.131
Neighbor list builds = 6
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6057.7373   -6057.7373   -6224.8036   -6224.8036     323.2012     323.2012    235925.83    235925.83    33.791104    33.791104 
    4000   -6058.1292   -6058.1292    -6230.146    -6230.146    332.77814    332.77814    235951.42    235951.42   -20.731139   -20.731139 
Loop time of 15.6743 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.512 ns/day, 4.354 hours/ns, 63.799 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.345     | 15.345     | 15.345     |   0.0 | 97.90
Neigh   | 0.12382    | 0.12382    | 0.12382    |   0.0 |  0.79
Comm    | 0.046272   | 0.046272   | 0.046272   |   0.0 |  0.30
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.1415     | 0.1415     | 0.1415     |   0.0 |  0.90
Other   |            | 0.01757    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812746 ave 812746 max 812746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812746
Ave neighs/atom = 203.186
Neighbor list builds = 6
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) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6058.1292   -6058.1292    -6230.146    -6230.146    332.77814    332.77814    235951.42    235951.42   -20.731139   -20.731139 
    5000   -6045.4371   -6045.4371   -6217.0471   -6217.0471    331.99116    331.99116    236190.78    236190.78    23.132164    23.132164 
Loop time of 15.8481 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.452 ns/day, 4.402 hours/ns, 63.099 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.497     | 15.497     | 15.497     |   0.0 | 97.78
Neigh   | 0.14362    | 0.14362    | 0.14362    |   0.0 |  0.91
Comm    | 0.046253   | 0.046253   | 0.046253   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14356    | 0.14356    | 0.14356    |   0.0 |  0.91
Other   |            | 0.01779    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812168 ave 812168 max 812168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812168
Ave neighs/atom = 203.042
Neighbor list builds = 7
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 = 334.720290196192, Press = -12.4094440098605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6045.4371   -6045.4371   -6217.0471   -6217.0471    331.99116    331.99116    236190.78    236190.78    23.132164    23.132164 
    6000    -6057.041    -6057.041   -6227.3046   -6227.3046    329.38635    329.38635    235871.79    235871.79       43.458       43.458 
Loop time of 15.8714 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.444 ns/day, 4.409 hours/ns, 63.006 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.524     | 15.524     | 15.524     |   0.0 | 97.81
Neigh   | 0.13673    | 0.13673    | 0.13673    |   0.0 |  0.86
Comm    | 0.046345   | 0.046345   | 0.046345   |   0.0 |  0.29
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.14602    | 0.14602    | 0.14602    |   0.0 |  0.92
Other   |            | 0.01786    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812486 ave 812486 max 812486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812486
Ave neighs/atom = 203.121
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.691709921379, Press = -1.06654241139074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -6057.041    -6057.041   -6227.3046   -6227.3046    329.38635    329.38635    235871.79    235871.79       43.458       43.458 
    7000   -6047.9483   -6047.9483   -6222.7945   -6222.7945    338.25192    338.25192    236112.11    236112.11    4.6407218    4.6407218 
Loop time of 14.8593 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.815 ns/day, 4.128 hours/ns, 67.298 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.55      | 14.55      | 14.55      |   0.0 | 97.92
Neigh   | 0.11048    | 0.11048    | 0.11048    |   0.0 |  0.74
Comm    | 0.043661   | 0.043661   | 0.043661   |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13823    | 0.13823    | 0.13823    |   0.0 |  0.93
Other   |            | 0.01655    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812294 ave 812294 max 812294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812294
Ave neighs/atom = 203.073
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107436371443, Press = 1.13693011027582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6047.9483   -6047.9483   -6222.7945   -6222.7945    338.25192    338.25192    236112.11    236112.11    4.6407218    4.6407218 
    8000   -6049.3579   -6049.3579   -6221.7628   -6221.7628    333.52903    333.52903    236368.86    236368.86   -118.23143   -118.23143 
Loop time of 15.7915 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.471 ns/day, 4.387 hours/ns, 63.325 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.46      | 15.46      | 15.46      |   0.0 | 97.90
Neigh   | 0.12392    | 0.12392    | 0.12392    |   0.0 |  0.78
Comm    | 0.045724   | 0.045724   | 0.045724   |   0.0 |  0.29
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.14463    | 0.14463    | 0.14463    |   0.0 |  0.92
Other   |            | 0.01748    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812230 ave 812230 max 812230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812230
Ave neighs/atom = 203.058
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.44309692386, Press = 0.436971903839374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6049.3579   -6049.3579   -6221.7628   -6221.7628    333.52903    333.52903    236368.86    236368.86   -118.23143   -118.23143 
    9000   -6054.1835   -6054.1835   -6222.3751   -6222.3751      325.378      325.378    236344.93    236344.93   -138.63073   -138.63073 
Loop time of 15.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.646 ns/day, 4.251 hours/ns, 65.342 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.956     | 14.956     | 14.956     |   0.0 | 97.73
Neigh   | 0.14362    | 0.14362    | 0.14362    |   0.0 |  0.94
Comm    | 0.044883   | 0.044883   | 0.044883   |   0.0 |  0.29
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.14239    | 0.14239    | 0.14239    |   0.0 |  0.93
Other   |            | 0.017      |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  811684 ave 811684 max 811684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 811684
Ave neighs/atom = 202.921
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.230066829856, Press = -3.45673572792953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6054.1835   -6054.1835   -6222.3751   -6222.3751      325.378      325.378    236344.93    236344.93   -138.63073   -138.63073 
   10000   -6052.7684   -6052.7684   -6224.3813   -6224.3813    331.99677    331.99677    235423.08    235423.08    296.08151    296.08151 
Loop time of 15.2293 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.673 ns/day, 4.230 hours/ns, 65.663 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.881     | 14.881     | 14.881     |   0.0 | 97.71
Neigh   | 0.14667    | 0.14667    | 0.14667    |   0.0 |  0.96
Comm    | 0.044729   | 0.044729   | 0.044729   |   0.0 |  0.29
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.14024    | 0.14024    | 0.14024    |   0.0 |  0.92
Other   |            | 0.01687    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  813074 ave 813074 max 813074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813074
Ave neighs/atom = 203.268
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.690129455438, Press = -0.82919054529936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6052.7684   -6052.7684   -6224.3813   -6224.3813    331.99677    331.99677    235423.08    235423.08    296.08151    296.08151 
   11000   -6051.6586   -6051.6586   -6223.6355   -6223.6355    332.70088    332.70088    236107.75    236107.75    -15.56054    -15.56054 
Loop time of 14.7545 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.856 ns/day, 4.098 hours/ns, 67.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.447     | 14.447     | 14.447     |   0.0 | 97.92
Neigh   | 0.10667    | 0.10667    | 0.10667    |   0.0 |  0.72
Comm    | 0.044633   | 0.044633   | 0.044633   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.13873    | 0.13873    | 0.13873    |   0.0 |  0.94
Other   |            | 0.01698    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  813010 ave 813010 max 813010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 813010
Ave neighs/atom = 203.252
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.913662670261, Press = 1.6922817788799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6051.6586   -6051.6586   -6223.6355   -6223.6355    332.70088    332.70088    236107.75    236107.75    -15.56054    -15.56054 
   12000   -6045.9178   -6045.9178   -6221.4308   -6221.4308    339.54189    339.54189    236470.89    236470.89   -150.35299   -150.35299 
Loop time of 17.1841 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.028 ns/day, 4.773 hours/ns, 58.193 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.801     | 16.801     | 16.801     |   0.0 | 97.77
Neigh   | 0.16965    | 0.16965    | 0.16965    |   0.0 |  0.99
Comm    | 0.047354   | 0.047354   | 0.047354   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.14811    | 0.14811    | 0.14811    |   0.0 |  0.86
Other   |            | 0.01811    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  811830 ave 811830 max 811830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 811830
Ave neighs/atom = 202.958
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.091493477352, Press = -0.643020712427037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6045.9178   -6045.9178   -6221.4308   -6221.4308    339.54189    339.54189    236470.89    236470.89   -150.35299   -150.35299 
   13000   -6044.9814   -6044.9814   -6221.6953   -6221.6953    341.86516    341.86516    236064.91    236064.91    38.757173    38.757173 
Loop time of 21.4969 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.019 ns/day, 5.971 hours/ns, 46.518 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.059     | 21.059     | 21.059     |   0.0 | 97.96
Neigh   | 0.1644     | 0.1644     | 0.1644     |   0.0 |  0.76
Comm    | 0.051904   | 0.051904   | 0.051904   |   0.0 |  0.24
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20171    | 0.20171    | 0.20171    |   0.0 |  0.94
Other   |            | 0.02017    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812352 ave 812352 max 812352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812352
Ave neighs/atom = 203.088
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.075931205595, Press = -0.57940502304667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6044.9814   -6044.9814   -6221.6953   -6221.6953    341.86516    341.86516    236064.91    236064.91    38.757173    38.757173 
   14000   -6057.8426   -6057.8426   -6224.6614   -6224.6614    322.72226    322.72226    235733.09    235733.09    119.23449    119.23449 
Loop time of 20.4637 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.222 ns/day, 5.684 hours/ns, 48.867 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.046     | 20.046     | 20.046     |   0.0 | 97.96
Neigh   | 0.16626    | 0.16626    | 0.16626    |   0.0 |  0.81
Comm    | 0.051467   | 0.051467   | 0.051467   |   0.0 |  0.25
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1798     | 0.1798     | 0.1798     |   0.0 |  0.88
Other   |            | 0.01982    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812976 ave 812976 max 812976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812976
Ave neighs/atom = 203.244
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.985759822459, Press = 0.347184608472801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6057.8426   -6057.8426   -6224.6614   -6224.6614    322.72226    322.72226    235733.09    235733.09    119.23449    119.23449 
   15000   -6049.1003   -6049.1003    -6223.354    -6223.354    337.10571    337.10571    236180.64    236180.64   -38.114181   -38.114181 
Loop time of 19.4837 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.434 ns/day, 5.412 hours/ns, 51.325 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.065     | 19.065     | 19.065     |   0.0 | 97.85
Neigh   | 0.14917    | 0.14917    | 0.14917    |   0.0 |  0.77
Comm    | 0.050738   | 0.050738   | 0.050738   |   0.0 |  0.26
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.19928    | 0.19928    | 0.19928    |   0.0 |  1.02
Other   |            | 0.01971    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  812462 ave 812462 max 812462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 812462
Ave neighs/atom = 203.115
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
236070.836487112

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0