# 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 3.615000702440739*${_u_distance}
variable latticeconst_converted equal 3.615000702440739*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500070244074
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000463009 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6609139663    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*1*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6609139663*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6609139663 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 = 6.42838
  ghost atom cutoff = 6.42838
  binsize = 3.21419, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42838
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13910.123   -13910.123   -14071.994   -14071.994       313.15       313.15    47241.661    47241.661     3659.869     3659.869 
    1000   -13735.045   -13735.045   -13903.544   -13903.544    325.97097    325.97097     48144.63     48144.63   -730.09891   -730.09891 
Loop time of 15.3032 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.646 ns/day, 4.251 hours/ns, 65.346 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.818     | 14.818     | 14.818     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058546   | 0.058546   | 0.058546   |   0.0 |  0.38
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.38741    | 0.38741    | 0.38741    |   0.0 |  2.53
Other   |            | 0.03965    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13735.045   -13735.045   -13903.544   -13903.544    325.97097    325.97097     48144.63     48144.63   -730.09891   -730.09891 
    2000   -13751.839   -13751.839   -13903.363   -13903.363     293.1331     293.1331    48095.178    48095.178    690.88572    690.88572 
Loop time of 16.0273 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.391 ns/day, 4.452 hours/ns, 62.394 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.503     | 15.503     | 15.503     |   0.0 | 96.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18592    | 0.18592    | 0.18592    |   0.0 |  1.16
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.31837    | 0.31837    | 0.31837    |   0.0 |  1.99
Other   |            | 0.01983    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340502 ave 340502 max 340502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340502
Ave neighs/atom = 85.1255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13751.839   -13751.839   -13903.363   -13903.363     293.1331     293.1331    48095.178    48095.178    690.88572    690.88572 
    3000   -13742.793   -13742.793   -13901.756   -13901.756    307.52551    307.52551    48131.287    48131.287   -377.85028   -377.85028 
Loop time of 15.6615 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.517 ns/day, 4.350 hours/ns, 63.851 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.063     | 15.063     | 15.063     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078715   | 0.078715   | 0.078715   |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42021    | 0.42021    | 0.42021    |   0.0 |  2.68
Other   |            | 0.09971    |            |       |  0.64

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340638 ave 340638 max 340638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340638
Ave neighs/atom = 85.1595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13742.793   -13742.793   -13901.756   -13901.756    307.52551    307.52551    48131.287    48131.287   -377.85028   -377.85028 
    4000   -13749.819   -13749.819   -13906.908   -13906.908    303.90016    303.90016    48112.258    48112.258   -100.14908   -100.14908 
Loop time of 14.4288 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.988 ns/day, 4.008 hours/ns, 69.306 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.913     | 13.913     | 13.913     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098637   | 0.098637   | 0.098637   |   0.0 |  0.68
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35733    | 0.35733    | 0.35733    |   0.0 |  2.48
Other   |            | 0.05972    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340532 ave 340532 max 340532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340532
Ave neighs/atom = 85.133
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13749.819   -13749.819   -13906.908   -13906.908    303.90016    303.90016    48112.258    48112.258   -100.14908   -100.14908 
    5000   -13741.441   -13741.441   -13909.393   -13909.393    324.91455    324.91455     48110.52     48110.52    204.42736    204.42736 
Loop time of 14.7833 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.844 ns/day, 4.106 hours/ns, 67.644 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.247     | 14.247     | 14.247     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07874    | 0.07874    | 0.07874    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37788    | 0.37788    | 0.37788    |   0.0 |  2.56
Other   |            | 0.07975    |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340652 ave 340652 max 340652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340652
Ave neighs/atom = 85.163
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 = 318.469567447215, Press = -244.484539845407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13741.441   -13741.441   -13909.393   -13909.393    324.91455    324.91455     48110.52     48110.52    204.42736    204.42736 
    6000   -13748.952   -13748.952   -13912.367   -13912.367    316.13714    316.13714    48107.569    48107.569   -281.74616   -281.74616 
Loop time of 15.2236 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.675 ns/day, 4.229 hours/ns, 65.687 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.752     | 14.752     | 14.752     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079025   | 0.079025   | 0.079025   |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35251    | 0.35251    | 0.35251    |   0.0 |  2.32
Other   |            | 0.03973    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340550 ave 340550 max 340550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340550
Ave neighs/atom = 85.1375
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 = 313.088524236986, Press = -24.1085437059581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13748.952   -13748.952   -13912.367   -13912.367    316.13714    316.13714    48107.569    48107.569   -281.74616   -281.74616 
    7000   -13741.518   -13741.518   -13905.754   -13905.754    317.72644    317.72644    48161.682    48161.682   -1278.5962   -1278.5962 
Loop time of 14.8639 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.813 ns/day, 4.129 hours/ns, 67.277 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.322     | 14.322     | 14.322     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079173   | 0.079173   | 0.079173   |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42337    | 0.42337    | 0.42337    |   0.0 |  2.85
Other   |            | 0.03977    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340640 ave 340640 max 340640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340640
Ave neighs/atom = 85.16
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 = 313.378671707145, Press = -16.7585174571445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13741.518   -13741.518   -13905.754   -13905.754    317.72644    317.72644    48161.682    48161.682   -1278.5962   -1278.5962 
    8000   -13749.482   -13749.482   -13907.167   -13907.167    305.05324    305.05324    48148.249    48148.249   -1257.0851   -1257.0851 
Loop time of 14.7704 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.850 ns/day, 4.103 hours/ns, 67.703 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.289     | 14.289     | 14.289     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058569   | 0.058569   | 0.058569   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4035     | 0.4035     | 0.4035     |   0.0 |  2.73
Other   |            | 0.0198     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340508 ave 340508 max 340508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340508
Ave neighs/atom = 85.127
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 = 312.991409008328, Press = -7.92785757949455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13749.482   -13749.482   -13907.167   -13907.167    305.05324    305.05324    48148.249    48148.249   -1257.0851   -1257.0851 
    9000   -13745.165   -13745.165   -13909.878   -13909.878    318.64862    318.64862     48118.57     48118.57   -336.67368   -336.67368 
Loop time of 14.9768 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.769 ns/day, 4.160 hours/ns, 66.770 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.502     | 14.502     | 14.502     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078681   | 0.078681   | 0.078681   |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31685    | 0.31685    | 0.31685    |   0.0 |  2.12
Other   |            | 0.07946    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340548 ave 340548 max 340548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340548
Ave neighs/atom = 85.137
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 = 312.858200591592, Press = 0.732369584359107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13745.165   -13745.165   -13909.878   -13909.878    318.64862    318.64862     48118.57     48118.57   -336.67368   -336.67368 
   10000   -13743.591   -13743.591   -13907.226   -13907.226    316.56399    316.56399     48066.24     48066.24    1672.0842    1672.0842 
Loop time of 14.7433 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.860 ns/day, 4.095 hours/ns, 67.827 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.297     | 14.297     | 14.297     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12317    | 0.12317    | 0.12317    |   0.0 |  0.84
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30324    | 0.30324    | 0.30324    |   0.0 |  2.06
Other   |            | 0.01966    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340690 ave 340690 max 340690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340690
Ave neighs/atom = 85.1725
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 = 312.712880100839, Press = 2.8330274997591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13743.591   -13743.591   -13907.226   -13907.226    316.56399    316.56399     48066.24     48066.24    1672.0842    1672.0842 
   11000   -13743.345   -13743.345   -13907.997   -13907.997    318.52942    318.52942    48042.351    48042.351     2563.023     2563.023 
Loop time of 13.7092 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.302 ns/day, 3.808 hours/ns, 72.944 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.239     | 13.239     | 13.239     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091424   | 0.091424   | 0.091424   |   0.0 |  0.67
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.31948    | 0.31948    | 0.31948    |   0.0 |  2.33
Other   |            | 0.05968    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340732 ave 340732 max 340732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340732
Ave neighs/atom = 85.183
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 = 312.826061502492, Press = -5.73414330434745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13743.345   -13743.345   -13907.997   -13907.997    318.52942    318.52942    48042.351    48042.351     2563.023     2563.023 
   12000    -13741.62    -13741.62   -13910.332   -13910.332    326.38565    326.38565    48093.774    48093.774    469.78835    469.78835 
Loop time of 13.9143 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.209 ns/day, 3.865 hours/ns, 71.868 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.413     | 13.413     | 13.413     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078797   | 0.078797   | 0.078797   |   0.0 |  0.57
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40311    | 0.40311    | 0.40311    |   0.0 |  2.90
Other   |            | 0.01966    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340778 ave 340778 max 340778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340778
Ave neighs/atom = 85.1945
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 = 312.890360508462, Press = -8.62809155090165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13741.62    -13741.62   -13910.332   -13910.332    326.38565    326.38565    48093.774    48093.774    469.78835    469.78835 
   13000   -13746.822   -13746.822   -13911.258   -13911.258    318.11222    318.11222    48115.486    48115.486   -331.83845   -331.83845 
Loop time of 13.2332 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.529 ns/day, 3.676 hours/ns, 75.568 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.671     | 12.671     | 12.671     |   0.0 | 95.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11938    | 0.11938    | 0.11938    |   0.0 |  0.90
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40342    | 0.40342    | 0.40342    |   0.0 |  3.05
Other   |            | 0.03975    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340712 ave 340712 max 340712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340712
Ave neighs/atom = 85.178
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 = 313.192537868886, Press = -3.53265912009523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13746.822   -13746.822   -13911.258   -13911.258    318.11222    318.11222    48115.486    48115.486   -331.83845   -331.83845 
   14000   -13743.036   -13743.036    -13908.15    -13908.15    319.42478    319.42478    48122.224    48122.224   -113.07962   -113.07962 
Loop time of 13.2768 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.508 ns/day, 3.688 hours/ns, 75.319 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.648     | 12.648     | 12.648     |   0.0 | 95.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097649   | 0.097649   | 0.097649   |   0.0 |  0.74
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49119    | 0.49119    | 0.49119    |   0.0 |  3.70
Other   |            | 0.03984    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340612 ave 340612 max 340612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340612
Ave neighs/atom = 85.153
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 = 313.216922464156, Press = -6.11675167502207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13743.036   -13743.036    -13908.15    -13908.15    319.42478    319.42478    48122.224    48122.224   -113.07962   -113.07962 
   15000   -13748.425   -13748.425   -13904.302   -13904.302    301.55526    301.55526    48154.829    48154.829     -1306.57     -1306.57 
Loop time of 13.1732 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.559 ns/day, 3.659 hours/ns, 75.912 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.702     | 12.702     | 12.702     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078762   | 0.078762   | 0.078762   |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35233    | 0.35233    | 0.35233    |   0.0 |  2.67
Other   |            | 0.03975    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340510 ave 340510 max 340510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340510
Ave neighs/atom = 85.1275
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 = 313.346043614832, Press = -4.62238259145693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13748.425   -13748.425   -13904.302   -13904.302    301.55526    301.55526    48154.829    48154.829     -1306.57     -1306.57 
   16000   -13745.877   -13745.877   -13903.758   -13903.758    305.43279    305.43279    48173.436    48173.436   -1772.0325   -1772.0325 
Loop time of 13.2986 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.497 ns/day, 3.694 hours/ns, 75.196 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.877     | 12.877     | 12.877     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058891   | 0.058891   | 0.058891   |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32232    | 0.32232    | 0.32232    |   0.0 |  2.42
Other   |            | 0.03996    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340358 ave 340358 max 340358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340358
Ave neighs/atom = 85.0895
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 = 313.258721466825, Press = 1.27963339231251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13745.877   -13745.877   -13903.758   -13903.758    305.43279    305.43279    48173.436    48173.436   -1772.0325   -1772.0325 
   17000    -13748.99    -13748.99   -13908.568   -13908.568    308.71451    308.71451    48124.553    48124.553   -544.39222   -544.39222 
Loop time of 12.2402 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.059 ns/day, 3.400 hours/ns, 81.698 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    | 11.829     | 11.829     | 11.829     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049037   | 0.049037   | 0.049037   |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32242    | 0.32242    | 0.32242    |   0.0 |  2.63
Other   |            | 0.03961    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340356 ave 340356 max 340356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340356
Ave neighs/atom = 85.089
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 = 313.040075988112, Press = 2.65436809890355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13748.99    -13748.99   -13908.568   -13908.568    308.71451    308.71451    48124.553    48124.553   -544.39222   -544.39222 
   18000   -13741.411   -13741.411   -13908.274   -13908.274    322.80772    322.80772    48101.236    48101.236    536.99115    536.99115 
Loop time of 11.1795 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.728 ns/day, 3.105 hours/ns, 89.449 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.817     | 10.817     | 10.817     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038801   | 0.038801   | 0.038801   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26344    | 0.26344    | 0.26344    |   0.0 |  2.36
Other   |            | 0.06003    |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340602 ave 340602 max 340602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340602
Ave neighs/atom = 85.1505
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
48112.9161352137

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0