# 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 5.431000009179116*${_u_distance}
variable latticeconst_converted equal 5.431000009179116*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43100000917912
Lattice spacing in x,y,z = 5.431 5.431 5.431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.31 54.31 54.31)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000793934 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_264944083668_000-files/b'library.meam' Si C ./SM_264944083668_000-files/b'SiC.meam' Si
Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_264944083668_000-files/b'SiC.meam' with DATE: 2007-06-11
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.478803235    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478803235/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478803235/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478803235/(1*1*${_u_distance})
variable      V0_metal equal 160191.478803235/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.478803235*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.478803235 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    160191.48    160191.48    2021.0114    2021.0114 
    1000   -36406.196   -36406.196   -36710.769   -36710.769    294.57135    294.57135    161671.13    161671.13    1071.2184    1071.2184 
Loop time of 51.4339 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.680 ns/day, 14.287 hours/ns, 19.442 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.665     | 50.665     | 50.665     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078857   | 0.078857   | 0.078857   |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.62854    | 0.62854    | 0.62854    |   0.0 |  1.22
Other   |            | 0.06165    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    184000 ave 184000 max 184000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36406.196   -36406.196   -36710.769   -36710.769    294.57135    294.57135    161671.13    161671.13    1071.2184    1071.2184 
    2000   -36437.626   -36437.626   -36737.412   -36737.412    289.94185    289.94185    161676.98    161676.98    426.24455    426.24455 
Loop time of 49.9896 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.728 ns/day, 13.886 hours/ns, 20.004 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.224     | 49.224     | 49.224     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09829    | 0.09829    | 0.09829    |   0.0 |  0.20
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.60484    | 0.60484    | 0.60484    |   0.0 |  1.21
Other   |            | 0.06203    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174629 ave 174629 max 174629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349258 ave 349258 max 349258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349258
Ave neighs/atom = 43.6572
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36437.626   -36437.626   -36737.412   -36737.412    289.94185    289.94185    161676.98    161676.98    426.24455    426.24455 
    3000   -36421.862   -36421.862   -36730.023   -36730.023      298.042      298.042    161742.58    161742.58    177.06765    177.06765 
Loop time of 51.0388 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.693 ns/day, 14.177 hours/ns, 19.593 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.224     | 50.224     | 50.224     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11685    | 0.11685    | 0.11685    |   0.0 |  0.23
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.65755    | 0.65755    | 0.65755    |   0.0 |  1.29
Other   |            | 0.04065    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    175232 ave 175232 max 175232 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  350464 ave 350464 max 350464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350464
Ave neighs/atom = 43.808
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36421.862   -36421.862   -36730.023   -36730.023      298.042      298.042    161742.58    161742.58    177.06765    177.06765 
    4000   -36429.585   -36429.585    -36726.84    -36726.84    287.49429    287.49429    161720.19    161720.19    264.39873    264.39873 
Loop time of 47.7048 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.811 ns/day, 13.251 hours/ns, 20.962 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.016     | 47.016     | 47.016     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055105   | 0.055105   | 0.055105   |   0.0 |  0.12
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.53403    | 0.53403    | 0.53403    |   0.0 |  1.12
Other   |            | 0.09917    |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174745 ave 174745 max 174745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349490 ave 349490 max 349490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349490
Ave neighs/atom = 43.6863
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36429.585   -36429.585    -36726.84    -36726.84    287.49429    287.49429    161720.19    161720.19    264.39873    264.39873 
    5000   -36429.812   -36429.812   -36727.237   -36727.237    287.65854    287.65854    161695.52    161695.52    380.94174    380.94174 
Loop time of 53.211 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.624 ns/day, 14.781 hours/ns, 18.793 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.394     | 52.394     | 52.394     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11565    | 0.11565    | 0.11565    |   0.0 |  0.22
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62233    | 0.62233    | 0.62233    |   0.0 |  1.17
Other   |            | 0.07907    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174767 ave 174767 max 174767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349534 ave 349534 max 349534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349534
Ave neighs/atom = 43.6917
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 = 293.448679514234, Press = 16.9159312953485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36429.812   -36429.812   -36727.237   -36727.237    287.65854    287.65854    161695.52    161695.52    380.94174    380.94174 
    6000   -36424.955   -36424.955   -36733.418   -36733.418    298.33426    298.33426    161646.47    161646.47    681.10307    681.10307 
Loop time of 51.7947 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.668 ns/day, 14.387 hours/ns, 19.307 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.897     | 50.897     | 50.897     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11441    | 0.11441    | 0.11441    |   0.0 |  0.22
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.70467    | 0.70467    | 0.70467    |   0.0 |  1.36
Other   |            | 0.07856    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174750 ave 174750 max 174750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349500 ave 349500 max 349500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349500
Ave neighs/atom = 43.6875
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 = 292.706346588485, Press = 9.84507990822927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36424.955   -36424.955   -36733.418   -36733.418    298.33426    298.33426    161646.47    161646.47    681.10307    681.10307 
    7000   -36432.781   -36432.781   -36733.321   -36733.321    290.67097    290.67097    161575.72    161575.72    1011.4857    1011.4857 
Loop time of 49.7528 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.737 ns/day, 13.820 hours/ns, 20.099 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49         | 49         | 49         |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055416   | 0.055416   | 0.055416   |   0.0 |  0.11
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.61791    | 0.61791    | 0.61791    |   0.0 |  1.24
Other   |            | 0.07948    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174880 ave 174880 max 174880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349760 ave 349760 max 349760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349760
Ave neighs/atom = 43.72
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 = 293.053316026711, Press = 9.140370807826
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36432.781   -36432.781   -36733.321   -36733.321    290.67097    290.67097    161575.72    161575.72    1011.4857    1011.4857 
    8000   -36424.298   -36424.298   -36726.286   -36726.286    292.07233    292.07233     161651.9     161651.9    682.36523    682.36523 
Loop time of 51.9458 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.663 ns/day, 14.429 hours/ns, 19.251 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.1       | 51.1       | 51.1       |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095461   | 0.095461   | 0.095461   |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.65101    | 0.65101    | 0.65101    |   0.0 |  1.25
Other   |            | 0.09969    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    175108 ave 175108 max 175108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  350216 ave 350216 max 350216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350216
Ave neighs/atom = 43.777
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 = 293.047663310201, Press = 4.24353341373024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36424.298   -36424.298   -36726.286   -36726.286    292.07233    292.07233     161651.9     161651.9    682.36523    682.36523 
    9000   -36432.517   -36432.517    -36739.26    -36739.26    296.66988    296.66988    161682.68    161682.68    270.62973    270.62973 
Loop time of 52.6896 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.640 ns/day, 14.636 hours/ns, 18.979 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.813     | 51.813     | 51.813     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075267   | 0.075267   | 0.075267   |   0.0 |  0.14
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.6618     | 0.6618     | 0.6618     |   0.0 |  1.26
Other   |            | 0.1391     |            |       |  0.26

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174563 ave 174563 max 174563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349126 ave 349126 max 349126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349126
Ave neighs/atom = 43.6407
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 = 293.077634230929, Press = 2.14181346103632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36432.517   -36432.517    -36739.26    -36739.26    296.66988    296.66988    161682.68    161682.68    270.62973    270.62973 
   10000   -36426.909   -36426.909   -36731.626   -36731.626    294.71157    294.71157    161715.01    161715.01    284.48934    284.48934 
Loop time of 48.7029 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.774 ns/day, 13.529 hours/ns, 20.533 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.962     | 47.962     | 47.962     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1359     | 0.1359     | 0.1359     |   0.0 |  0.28
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54669    | 0.54669    | 0.54669    |   0.0 |  1.12
Other   |            | 0.05858    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174966 ave 174966 max 174966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349932 ave 349932 max 349932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349932
Ave neighs/atom = 43.7415
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 = 293.124831869926, Press = 1.24820306724354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36426.909   -36426.909   -36731.626   -36731.626    294.71157    294.71157    161715.01    161715.01    284.48934    284.48934 
   11000   -36421.824   -36421.824   -36725.811   -36725.811    294.00536    294.00536     161743.5     161743.5    172.68629    172.68629 
Loop time of 48.1702 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.794 ns/day, 13.381 hours/ns, 20.760 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.449     | 47.449     | 47.449     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13114    | 0.13114    | 0.13114    |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.53063    | 0.53063    | 0.53063    |   0.0 |  1.10
Other   |            | 0.0599     |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174707 ave 174707 max 174707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349414 ave 349414 max 349414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349414
Ave neighs/atom = 43.6767
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 = 293.15775006594, Press = 1.42750339288225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36421.824   -36421.824   -36725.811   -36725.811    294.00536    294.00536     161743.5     161743.5    172.68629    172.68629 
   12000   -36431.252   -36431.252   -36735.692   -36735.692     294.4429     294.4429    161707.12    161707.12     176.0698     176.0698 
Loop time of 45.8032 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.886 ns/day, 12.723 hours/ns, 21.833 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.042     | 45.042     | 45.042     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075226   | 0.075226   | 0.075226   |   0.0 |  0.16
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.60684    | 0.60684    | 0.60684    |   0.0 |  1.32
Other   |            | 0.07919    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174527 ave 174527 max 174527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349054 ave 349054 max 349054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349054
Ave neighs/atom = 43.6317
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 = 293.283794982332, Press = 2.57473502345148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36431.252   -36431.252   -36735.692   -36735.692     294.4429     294.4429    161707.12    161707.12     176.0698     176.0698 
   13000    -36433.48    -36433.48   -36729.873   -36729.873     286.6607     286.6607    161692.96    161692.96    311.37103    311.37103 
Loop time of 44.6498 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.935 ns/day, 12.403 hours/ns, 22.397 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.013     | 44.013     | 44.013     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096414   | 0.096414   | 0.096414   |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4608     | 0.4608     | 0.4608     |   0.0 |  1.03
Other   |            | 0.07929    |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174885 ave 174885 max 174885 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349770 ave 349770 max 349770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349770
Ave neighs/atom = 43.7212
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 = 293.255228454785, Press = 3.21760551174889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -36433.48    -36433.48   -36729.873   -36729.873     286.6607     286.6607    161692.96    161692.96    311.37103    311.37103 
   14000    -36428.63    -36428.63   -36728.125   -36728.125    289.66047    289.66047    161730.47    161730.47    144.48972    144.48972 
Loop time of 48.494 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.782 ns/day, 13.471 hours/ns, 20.621 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.624     | 47.624     | 47.624     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076575   | 0.076575   | 0.076575   |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.69285    | 0.69285    | 0.69285    |   0.0 |  1.43
Other   |            | 0.1001     |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174683 ave 174683 max 174683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349366 ave 349366 max 349366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349366
Ave neighs/atom = 43.6707
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 = 293.067592975003, Press = 2.2213726051398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36428.63    -36428.63   -36728.125   -36728.125    289.66047    289.66047    161730.47    161730.47    144.48972    144.48972 
   15000   -36428.471   -36428.471   -36730.516   -36730.516    292.12732    292.12732    161756.69    161756.69    39.109773    39.109773 
Loop time of 37.7798 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.287 ns/day, 10.494 hours/ns, 26.469 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.985     | 36.985     | 36.985     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1246     | 0.1246     | 0.1246     |   0.0 |  0.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61147    | 0.61147    | 0.61147    |   0.0 |  1.62
Other   |            | 0.05891    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174533 ave 174533 max 174533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349066 ave 349066 max 349066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349066
Ave neighs/atom = 43.6332
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 = 293.033722833782, Press = 1.01256570935206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36428.471   -36428.471   -36730.516   -36730.516    292.12732    292.12732    161756.69    161756.69    39.109773    39.109773 
   16000   -36437.779   -36437.779   -36732.729   -36732.729    285.26523    285.26523    161731.34    161731.34    37.092821    37.092821 
Loop time of 37.915 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.279 ns/day, 10.532 hours/ns, 26.375 timesteps/s
70.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.335     | 37.335     | 37.335     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055141   | 0.055141   | 0.055141   |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.46513    | 0.46513    | 0.46513    |   0.0 |  1.23
Other   |            | 0.05931    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174547 ave 174547 max 174547 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349094 ave 349094 max 349094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349094
Ave neighs/atom = 43.6367
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 = 292.960162106772, Press = 0.703141529191535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36437.779   -36437.779   -36732.729   -36732.729    285.26523    285.26523    161731.34    161731.34    37.092821    37.092821 
   17000    -36428.83    -36428.83   -36735.663   -36735.663    296.75705    296.75705    161743.07    161743.07    37.144598    37.144598 
Loop time of 35.7266 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.418 ns/day, 9.924 hours/ns, 27.990 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.208     | 35.208     | 35.208     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053817   | 0.053817   | 0.053817   |   0.0 |  0.15
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.40665    | 0.40665    | 0.40665    |   0.0 |  1.14
Other   |            | 0.05825    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    174688 ave 174688 max 174688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  349376 ave 349376 max 349376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349376
Ave neighs/atom = 43.672
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
161754.119471646

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0