# 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 4.050180745124819*${_u_distance}
variable latticeconst_converted equal 4.050180745124819*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05018074512482
Lattice spacing in x,y,z = 4.05018 4.05018 4.05018
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5018 40.5018 40.5018)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000342846 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66439.0194126614    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.0194126614*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.0194126614 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 = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14158.139   -14158.139    -14320.01    -14320.01       313.15       313.15    66439.019    66439.019    2602.3094    2602.3094 
    1000   -13953.774   -13953.774   -14117.158   -14117.158    316.07617    316.07617    70052.629    70052.629    586.80178    586.80178 
Loop time of 24.2396 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.564 ns/day, 6.733 hours/ns, 41.255 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.664     | 23.664     | 23.664     |   0.0 | 97.63
Neigh   | 0.092817   | 0.092817   | 0.092817   |   0.0 |  0.38
Comm    | 0.074553   | 0.074553   | 0.074553   |   0.0 |  0.31
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36646    | 0.36646    | 0.36646    |   0.0 |  1.51
Other   |            | 0.04137    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7872 ave 7872 max 7872 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:  561340 ave 561340 max 561340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561340
Ave neighs/atom = 140.335
Neighbor list builds = 3
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13953.774   -13953.774   -14117.158   -14117.158    316.07617    316.07617    70052.629    70052.629    586.80178    586.80178 
    2000   -13969.037   -13969.037    -14131.07    -14131.07    313.46426    313.46426    69971.824    69971.824   -1015.5774   -1015.5774 
Loop time of 24.9983 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.456 ns/day, 6.944 hours/ns, 40.003 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.107     | 24.107     | 24.107     |   0.0 | 96.44
Neigh   | 0.36826    | 0.36826    | 0.36826    |   0.0 |  1.47
Comm    | 0.09435    | 0.09435    | 0.09435    |   0.0 |  0.38
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38747    | 0.38747    | 0.38747    |   0.0 |  1.55
Other   |            | 0.0407     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7789 ave 7789 max 7789 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:  562302 ave 562302 max 562302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562302
Ave neighs/atom = 140.576
Neighbor list builds = 10
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13969.037   -13969.037    -14131.07    -14131.07    313.46426    313.46426    69971.824    69971.824   -1015.5774   -1015.5774 
    3000   -13965.746   -13965.746   -14128.807   -14128.807    315.45246    315.45246    69912.673    69912.673   -31.482744   -31.482744 
Loop time of 24.8486 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.477 ns/day, 6.902 hours/ns, 40.244 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    | 23.946     | 23.946     | 23.946     |   0.0 | 96.37
Neigh   | 0.32027    | 0.32027    | 0.32027    |   0.0 |  1.29
Comm    | 0.17398    | 0.17398    | 0.17398    |   0.0 |  0.70
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.38743    | 0.38743    | 0.38743    |   0.0 |  1.56
Other   |            | 0.02075    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7842 ave 7842 max 7842 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:  562338 ave 562338 max 562338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562338
Ave neighs/atom = 140.584
Neighbor list builds = 9
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13965.746   -13965.746   -14128.807   -14128.807    315.45246    315.45246    69912.673    69912.673   -31.482744   -31.482744 
    4000    -13966.72    -13966.72   -14127.864   -14127.864    311.74347    311.74347    69809.051    69809.051    1001.8272    1001.8272 
Loop time of 25.0178 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.454 ns/day, 6.949 hours/ns, 39.972 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.081     | 24.081     | 24.081     |   0.0 | 96.25
Neigh   | 0.2832     | 0.2832     | 0.2832     |   0.0 |  1.13
Comm    | 0.093676   | 0.093676   | 0.093676   |   0.0 |  0.37
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.51926    | 0.51926    | 0.51926    |   0.0 |  2.08
Other   |            | 0.04081    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7838 ave 7838 max 7838 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:  561980 ave 561980 max 561980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561980
Ave neighs/atom = 140.495
Neighbor list builds = 8
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13966.72    -13966.72   -14127.864   -14127.864    311.74347    311.74347    69809.051    69809.051    1001.8272    1001.8272 
    5000   -13969.429   -13969.429   -14130.127   -14130.127    310.88166    310.88166    69902.124    69902.124    94.540944    94.540944 
Loop time of 24.8755 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.473 ns/day, 6.910 hours/ns, 40.200 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.186     | 24.186     | 24.186     |   0.0 | 97.23
Neigh   | 0.32752    | 0.32752    | 0.32752    |   0.0 |  1.32
Comm    | 0.093482   | 0.093482   | 0.093482   |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22751    | 0.22751    | 0.22751    |   0.0 |  0.91
Other   |            | 0.04066    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7902 ave 7902 max 7902 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:  562196 ave 562196 max 562196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562196
Ave neighs/atom = 140.549
Neighbor list builds = 9
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 = 313.086954375033, Press = 481.538775737924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13969.429   -13969.429   -14130.127   -14130.127    310.88166    310.88166    69902.124    69902.124    94.540944    94.540944 
    6000   -13962.502   -13962.502   -14126.175   -14126.175    316.63535    316.63535    70036.444    70036.444   -821.34873   -821.34873 
Loop time of 24.8702 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.908 hours/ns, 40.209 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    | 24.03      | 24.03      | 24.03      |   0.0 | 96.62
Neigh   | 0.33344    | 0.33344    | 0.33344    |   0.0 |  1.34
Comm    | 0.13389    | 0.13389    | 0.13389    |   0.0 |  0.54
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33189    | 0.33189    | 0.33189    |   0.0 |  1.33
Other   |            | 0.04066    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7760 ave 7760 max 7760 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:  561860 ave 561860 max 561860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561860
Ave neighs/atom = 140.465
Neighbor list builds = 9
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 = 313.031219691441, Press = 10.0490061060005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13962.502   -13962.502   -14126.175   -14126.175    316.63535    316.63535    70036.444    70036.444   -821.34873   -821.34873 
    7000   -13967.997   -13967.997   -14129.985   -14129.985    313.37746    313.37746    69946.849    69946.849   -221.63542   -221.63542 
Loop time of 24.8689 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.908 hours/ns, 40.211 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.072     | 24.072     | 24.072     |   0.0 | 96.79
Neigh   | 0.31108    | 0.31108    | 0.31108    |   0.0 |  1.25
Comm    | 0.17356    | 0.17356    | 0.17356    |   0.0 |  0.70
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29185    | 0.29185    | 0.29185    |   0.0 |  1.17
Other   |            | 0.02073    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7791 ave 7791 max 7791 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:  562398 ave 562398 max 562398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562398
Ave neighs/atom = 140.6
Neighbor list builds = 8
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 = 313.358319012159, Press = 23.3466421013432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13967.997   -13967.997   -14129.985   -14129.985    313.37746    313.37746    69946.849    69946.849   -221.63542   -221.63542 
    8000   -13967.909   -13967.909   -14129.712   -14129.712    313.01967    313.01967    69917.912    69917.912    164.12734    164.12734 
Loop time of 24.8258 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.480 ns/day, 6.896 hours/ns, 40.281 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    | 23.953     | 23.953     | 23.953     |   0.0 | 96.49
Neigh   | 0.30581    | 0.30581    | 0.30581    |   0.0 |  1.23
Comm    | 0.053747   | 0.053747   | 0.053747   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47222    | 0.47222    | 0.47222    |   0.0 |  1.90
Other   |            | 0.04075    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7782 ave 7782 max 7782 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:  561818 ave 561818 max 561818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561818
Ave neighs/atom = 140.454
Neighbor list builds = 9
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 = 313.157127858565, Press = 3.95150621585124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13967.909   -13967.909   -14129.712   -14129.712    313.01967    313.01967    69917.912    69917.912    164.12734    164.12734 
    9000   -13969.729   -13969.729   -14127.809   -14127.809    305.81693    305.81693    70007.623    70007.623   -758.59202   -758.59202 
Loop time of 24.5795 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.515 ns/day, 6.828 hours/ns, 40.684 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.768     | 23.768     | 23.768     |   0.0 | 96.70
Neigh   | 0.34844    | 0.34844    | 0.34844    |   0.0 |  1.42
Comm    | 0.093172   | 0.093172   | 0.093172   |   0.0 |  0.38
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34947    | 0.34947    | 0.34947    |   0.0 |  1.42
Other   |            | 0.02037    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7836 ave 7836 max 7836 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:  561442 ave 561442 max 561442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561442
Ave neighs/atom = 140.361
Neighbor list builds = 9
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 = 313.118641009378, Press = 2.33697980630007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13969.729   -13969.729   -14127.809   -14127.809    305.81693    305.81693    70007.623    70007.623   -758.59202   -758.59202 
   10000   -13965.452   -13965.452   -14126.612   -14126.612    311.77471    311.77471    69984.746    69984.746   -233.91731   -233.91731 
Loop time of 24.1079 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.584 ns/day, 6.697 hours/ns, 41.480 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.325     | 23.325     | 23.325     |   0.0 | 96.75
Neigh   | 0.29969    | 0.29969    | 0.29969    |   0.0 |  1.24
Comm    | 0.13326    | 0.13326    | 0.13326    |   0.0 |  0.55
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.30943    | 0.30943    | 0.30943    |   0.0 |  1.28
Other   |            | 0.04055    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7822 ave 7822 max 7822 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:  562012 ave 562012 max 562012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562012
Ave neighs/atom = 140.503
Neighbor list builds = 8
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 = 313.105691049842, Press = 5.96348341234844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13965.452   -13965.452   -14126.612   -14126.612    311.77471    311.77471    69984.746    69984.746   -233.91731   -233.91731 
   11000    -13962.39    -13962.39   -14126.331   -14126.331    317.15658    317.15658    69979.325    69979.325   -111.06818   -111.06818 
Loop time of 24.3684 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.546 ns/day, 6.769 hours/ns, 41.037 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.67      | 23.67      | 23.67      |   0.0 | 97.13
Neigh   | 0.27206    | 0.27206    | 0.27206    |   0.0 |  1.12
Comm    | 0.09333    | 0.09333    | 0.09333    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31244    | 0.31244    | 0.31244    |   0.0 |  1.28
Other   |            | 0.02082    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7797 ave 7797 max 7797 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:  561896 ave 561896 max 561896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561896
Ave neighs/atom = 140.474
Neighbor list builds = 8
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 = 313.421218671371, Press = 0.557543682224873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13962.39    -13962.39   -14126.331   -14126.331    317.15658    317.15658    69979.325    69979.325   -111.06818   -111.06818 
   12000   -13965.071   -13965.071   -14126.038   -14126.038    311.40188    311.40188    69919.078    69919.078    414.22219    414.22219 
Loop time of 24.0217 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.597 ns/day, 6.673 hours/ns, 41.629 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    | 23.351     | 23.351     | 23.351     |   0.0 | 97.21
Neigh   | 0.28405    | 0.28405    | 0.28405    |   0.0 |  1.18
Comm    | 0.053576   | 0.053576   | 0.053576   |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3128     | 0.3128     | 0.3128     |   0.0 |  1.30
Other   |            | 0.02072    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7832 ave 7832 max 7832 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:  562014 ave 562014 max 562014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562014
Ave neighs/atom = 140.504
Neighbor list builds = 8
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 = 313.340296847937, Press = 5.86202585962816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13965.071   -13965.071   -14126.038   -14126.038    311.40188    311.40188    69919.078    69919.078    414.22219    414.22219 
   13000   -13970.856   -13970.856    -14132.23    -14132.23    312.18831    312.18831     69895.82     69895.82   -488.87329   -488.87329 
Loop time of 23.7221 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.642 ns/day, 6.589 hours/ns, 42.155 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.795     | 22.795     | 22.795     |   0.0 | 96.09
Neigh   | 0.34657    | 0.34657    | 0.34657    |   0.0 |  1.46
Comm    | 0.1138     | 0.1138     | 0.1138     |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44648    | 0.44648    | 0.44648    |   0.0 |  1.88
Other   |            | 0.02052    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7851 ave 7851 max 7851 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:  562002 ave 562002 max 562002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562002
Ave neighs/atom = 140.5
Neighbor list builds = 9
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 = 313.178750356738, Press = 1.73322518521155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13970.856   -13970.856    -14132.23    -14132.23    312.18831    312.18831     69895.82     69895.82   -488.87329   -488.87329 
   14000   -13968.002   -13968.002   -14130.498   -14130.498    314.36022    314.36022    69936.603    69936.603   -443.95643   -443.95643 
Loop time of 26.3306 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.281 ns/day, 7.314 hours/ns, 37.979 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.441     | 25.441     | 25.441     |   0.0 | 96.62
Neigh   | 0.30351    | 0.30351    | 0.30351    |   0.0 |  1.15
Comm    | 0.15354    | 0.15354    | 0.15354    |   0.0 |  0.58
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41187    | 0.41187    | 0.41187    |   0.0 |  1.56
Other   |            | 0.02085    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7895 ave 7895 max 7895 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:  562376 ave 562376 max 562376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562376
Ave neighs/atom = 140.594
Neighbor list builds = 8
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 = 313.02588911874, Press = 3.97868005242254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13968.002   -13968.002   -14130.498   -14130.498    314.36022    314.36022    69936.603    69936.603   -443.95643   -443.95643 
   15000   -13962.271   -13962.271   -14124.616   -14124.616    314.06821    314.06821    69865.528    69865.528    1022.9991    1022.9991 
Loop time of 25.1145 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.440 ns/day, 6.976 hours/ns, 39.818 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.306     | 24.306     | 24.306     |   0.0 | 96.78
Neigh   | 0.42246    | 0.42246    | 0.42246    |   0.0 |  1.68
Comm    | 0.094555   | 0.094555   | 0.094555   |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2506     | 0.2506     | 0.2506     |   0.0 |  1.00
Other   |            | 0.04071    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7779 ave 7779 max 7779 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:  562478 ave 562478 max 562478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562478
Ave neighs/atom = 140.619
Neighbor list builds = 9
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 = 312.970536498717, Press = 2.78043981537456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13962.271   -13962.271   -14124.616   -14124.616    314.06821    314.06821    69865.528    69865.528    1022.9991    1022.9991 
   16000   -13969.513   -13969.513   -14129.155   -14129.155    308.83833    308.83833    69910.588    69910.588    119.75615    119.75615 
Loop time of 25.4467 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.395 ns/day, 7.069 hours/ns, 39.298 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.54      | 24.54      | 24.54      |   0.0 | 96.44
Neigh   | 0.38302    | 0.38302    | 0.38302    |   0.0 |  1.51
Comm    | 0.19395    | 0.19395    | 0.19395    |   0.0 |  0.76
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30941    | 0.30941    | 0.30941    |   0.0 |  1.22
Other   |            | 0.0206     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7805 ave 7805 max 7805 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:  561440 ave 561440 max 561440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561440
Ave neighs/atom = 140.36
Neighbor list builds = 9
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 = 313.08566136934, Press = -1.45309594604105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13969.513   -13969.513   -14129.155   -14129.155    308.83833    308.83833    69910.588    69910.588    119.75615    119.75615 
   17000   -13968.753   -13968.753   -14130.034   -14130.034    312.01017    312.01017    69852.567    69852.567    268.65872    268.65872 
Loop time of 23.3861 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.694 ns/day, 6.496 hours/ns, 42.760 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.632     | 22.632     | 22.632     |   0.0 | 96.77
Neigh   | 0.30942    | 0.30942    | 0.30942    |   0.0 |  1.32
Comm    | 0.093543   | 0.093543   | 0.093543   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29108    | 0.29108    | 0.29108    |   0.0 |  1.24
Other   |            | 0.06051    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7885 ave 7885 max 7885 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:  562438 ave 562438 max 562438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562438
Ave neighs/atom = 140.609
Neighbor list builds = 9
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 = 313.010806756631, Press = 3.00831091056406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13968.753   -13968.753   -14130.034   -14130.034    312.01017    312.01017    69852.567    69852.567    268.65872    268.65872 
   18000   -13964.481   -13964.481   -14124.491   -14124.491    309.55033    309.55033    69999.451    69999.451   -244.41173   -244.41173 
Loop time of 31.0535 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.782 ns/day, 8.626 hours/ns, 32.202 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.776     | 29.776     | 29.776     |   0.0 | 95.89
Neigh   | 0.39286    | 0.39286    | 0.39286    |   0.0 |  1.27
Comm    | 0.274      | 0.274      | 0.274      |   0.0 |  0.88
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54881    | 0.54881    | 0.54881    |   0.0 |  1.77
Other   |            | 0.06133    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7828 ave 7828 max 7828 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:  561600 ave 561600 max 561600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561600
Ave neighs/atom = 140.4
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"
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
69926.2600828324

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0