Commit 9999f363 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

remove outdated log files, too.

parent a18b4ef4

examples/USER/misc/agni/log.9Nov16.adatom.g++.1

deleted100644 → 0
+0 −82
Original line number Diff line number Diff line 
LAMMPS (9 Nov 2016)

  using 1 OpenMP thread(s) per MPI task



processors * * 1

units metal

boundary p p f

read_data adatom.data

  orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  181 atoms



pair_style agni

pair_coeff * * Al_prb.agni Al

Reading potential file Al_prb.agni with DATE: 2016-11-11



neighbor 0.3 bin

neigh_modify delay 2 check yes



timestep 0.0005

velocity all create 500 12345

fix 1 all nvt temp 250 250 0.2

fix 5 all momentum 1 linear 1 1 1



thermo 100

thermo_style custom step ke temp



# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz



run 1000

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 2 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 8.3

  ghost atom cutoff = 8.3

  binsize = 4.15 -> bins = 5 4 10

Memory usage per processor = 2.37049 Mbytes

Step KinEng Temp 

       0    11.633413          500 

     100     4.049974    174.06646 

     200    5.8983472    253.50889 

     300    5.3667309    230.66021 

     400    4.9343935     212.0785 

     500    5.4054496    232.32432 

     600    6.1779127    265.52452 

     700    6.3749266     273.9921 

     800    6.0701481    260.89283 

     900    6.4582394    277.57286 

    1000    6.4047444    275.27366 

Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms



Performance: 2.074 ns/day, 11.571 hours/ns, 48.014 timesteps/s

100.0% CPU use with 1 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 20.79      | 20.79      | 20.79      |   0.0 | 99.82

Neigh   | 0.022742   | 0.022742   | 0.022742   |   0.0 |  0.11

Comm    | 0.0040836  | 0.0040836  | 0.0040836  |   0.0 |  0.02

Output  | 0.00011086 | 0.00011086 | 0.00011086 |   0.0 |  0.00

Modify  | 0.0089345  | 0.0089345  | 0.0089345  |   0.0 |  0.04

Other   |            | 0.001819   |            |       |  0.01



Nlocal:    181 ave 181 max 181 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost:    562 ave 562 max 562 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:  18810 ave 18810 max 18810 min

Histogram: 1 0 0 0 0 0 0 0 0 0



Total # of neighbors = 18810

Ave neighs/atom = 103.923

Neighbor list builds = 33

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation



Total wall time: 0:00:20

examples/USER/misc/agni/log.9Nov16.adatom.g++.4

deleted100644 → 0
+0 −82
Original line number Diff line number Diff line 
LAMMPS (9 Nov 2016)

  using 1 OpenMP thread(s) per MPI task



processors * * 1

units metal

boundary p p f

read_data adatom.data

  orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)

  2 by 2 by 1 MPI processor grid

  reading atoms ...

  181 atoms



pair_style agni

pair_coeff * * Al_prb.agni Al

Reading potential file Al_prb.agni with DATE: 2016-11-11



neighbor 0.3 bin

neigh_modify delay 2 check yes



timestep 0.0005

velocity all create 500 12345

fix 1 all nvt temp 250 250 0.2

fix 5 all momentum 1 linear 1 1 1



thermo 100

thermo_style custom step ke temp



# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz



run 1000

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 2 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 8.3

  ghost atom cutoff = 8.3

  binsize = 4.15 -> bins = 5 4 10

Memory usage per processor = 2.48695 Mbytes

Step KinEng Temp 

       0    11.633413          500 

     100     4.049974    174.06646 

     200    5.8983472    253.50889 

     300    5.3667309    230.66021 

     400    4.9343935     212.0785 

     500    5.4054496    232.32432 

     600    6.1779127    265.52451 

     700    6.3749266     273.9921 

     800    6.0701481    260.89283 

     900    6.4582394    277.57286 

    1000    6.4047444    275.27366 

Loop time of 5.96868 on 4 procs for 1000 steps with 181 atoms



Performance: 7.238 ns/day, 3.316 hours/ns, 167.541 timesteps/s

99.9% CPU use with 4 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 5.4176     | 5.4602     | 5.5505     |   2.3 | 91.48

Neigh   | 0.0056074  | 0.0060464  | 0.0062635  |   0.3 |  0.10

Comm    | 0.39544    | 0.48696    | 0.53111    |   7.9 |  8.16

Output  | 0.0001545  | 0.00015736 | 0.0001595  |   0.0 |  0.00

Modify  | 0.010492   | 0.011565   | 0.012588   |   0.9 |  0.19

Other   |            | 0.003794   |            |       |  0.06



Nlocal:    45.25 ave 47 max 42 min

Histogram: 1 0 0 0 0 0 0 0 2 1

Nghost:    374.75 ave 380 max 373 min

Histogram: 3 0 0 0 0 0 0 0 0 1

Neighs:    0 ave 0 max 0 min

Histogram: 4 0 0 0 0 0 0 0 0 0

FullNghs:  4702.5 ave 4868 max 4389 min

Histogram: 1 0 0 0 0 0 0 1 1 1



Total # of neighbors = 18810

Ave neighs/atom = 103.923

Neighbor list builds = 33

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation



Total wall time: 0:00:05

examples/USER/misc/agni/log.9Nov16.vacancy.g++.1

deleted100644 → 0
+0 −82
Original line number Diff line number Diff line 
LAMMPS (9 Nov 2016)

  using 1 OpenMP thread(s) per MPI task



units metal

boundary p p p

read_data vac.data

  orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)

  1 by 1 by 1 MPI processor grid

  reading atoms ...

  31 atoms



pair_style agni

pair_coeff * * Al_prb.agni Al

Reading potential file Al_prb.agni with DATE: 2016-11-11

neighbor 0.3 bin

neigh_modify delay 2 check yes





timestep 0.0005

velocity all create 1000 12345

fix 1 all nvt temp 900 900 200

fix 5 all momentum 1 linear 1 1 1





thermo 100

thermo_style custom step ke etotal temp



# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz



run 1000

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 2 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 8.3

  ghost atom cutoff = 8.3

  binsize = 4.15 -> bins = 2 2 2

Memory usage per processor = 2.40842 Mbytes

Step KinEng TotEng Temp 

       0    3.8778043    3.8778043         1000 

     100    2.8126642    2.8126642    725.32391 

     200    3.7110413    3.7110413     956.9955 

     300    3.2361084    3.2361084    834.52081 

     400    3.4625769    3.4625769    892.92201 

     500    3.4563307    3.4563307    891.31126 

     600    2.8486344    2.8486344    734.59982 

     700    3.1183057    3.1183057    804.14208 

     800    2.9164818    2.9164818    752.09618 

     900     3.464416     3.464416    893.39629 

    1000    3.5954546    3.5954546    927.18825 

Loop time of 3.86777 on 1 procs for 1000 steps with 31 atoms



Performance: 11.169 ns/day, 2.149 hours/ns, 258.547 timesteps/s

99.9% CPU use with 1 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 3.8463     | 3.8463     | 3.8463     |   0.0 | 99.44

Neigh   | 0.011294   | 0.011294   | 0.011294   |   0.0 |  0.29

Comm    | 0.0057271  | 0.0057271  | 0.0057271  |   0.0 |  0.15

Output  | 0.00014257 | 0.00014257 | 0.00014257 |   0.0 |  0.00

Modify  | 0.0029459  | 0.0029459  | 0.0029459  |   0.0 |  0.08

Other   |            | 0.001395   |            |       |  0.04



Nlocal:    31 ave 31 max 31 min

Histogram: 1 0 0 0 0 0 0 0 0 0

Nghost:    878 ave 878 max 878 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:  4334 ave 4334 max 4334 min

Histogram: 1 0 0 0 0 0 0 0 0 0



Total # of neighbors = 4334

Ave neighs/atom = 139.806

Neighbor list builds = 51

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation



Total wall time: 0:00:03

examples/USER/misc/agni/log.9Nov16.vacancy.g++.4

deleted100644 → 0
+0 −82
Original line number Diff line number Diff line 
LAMMPS (9 Nov 2016)

  using 1 OpenMP thread(s) per MPI task



units metal

boundary p p p

read_data vac.data

  orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)

  1 by 2 by 2 MPI processor grid

  reading atoms ...

  31 atoms



pair_style agni

pair_coeff * * Al_prb.agni Al

Reading potential file Al_prb.agni with DATE: 2016-11-11

neighbor 0.3 bin

neigh_modify delay 2 check yes





timestep 0.0005

velocity all create 1000 12345

fix 1 all nvt temp 900 900 200

fix 5 all momentum 1 linear 1 1 1





thermo 100

thermo_style custom step ke etotal temp



# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz



run 1000

Neighbor list info ...

  1 neighbor list requests

  update every 1 steps, delay 2 steps, check yes

  max neighbors/atom: 2000, page size: 100000

  master list distance cutoff = 8.3

  ghost atom cutoff = 8.3

  binsize = 4.15 -> bins = 2 2 2

Memory usage per processor = 2.3974 Mbytes

Step KinEng TotEng Temp 

       0    3.8778044    3.8778044         1000 

     100    2.8126642    2.8126642    725.32391 

     200    3.7110413    3.7110413    956.99549 

     300    3.2361084    3.2361084    834.52081 

     400    3.4625769    3.4625769    892.92201 

     500    3.4563307    3.4563307    891.31126 

     600    2.8486343    2.8486343    734.59981 

     700    3.1183057    3.1183057    804.14208 

     800    2.9164819    2.9164819    752.09618 

     900    3.4644161    3.4644161    893.39631 

    1000    3.5954546    3.5954546    927.18824 

Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms



Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s

99.8% CPU use with 4 MPI tasks x 1 OpenMP threads



MPI task timing breakdown:

Section |  min time  |  avg time  |  max time  |%varavg| %total

---------------------------------------------------------------

Pair    | 0.906      | 0.99469    | 1.0291     |   5.1 | 89.61

Neigh   | 0.0026186  | 0.0027665  | 0.0028622  |   0.2 |  0.25

Comm    | 0.066125   | 0.10079    | 0.1896     |  16.2 |  9.08

Output  | 0.00012875 | 0.00014615 | 0.00018787 |   0.2 |  0.01

Modify  | 0.0080338  | 0.0083079  | 0.00861    |   0.2 |  0.75

Other   |            | 0.003372   |            |       |  0.30



Nlocal:    7.75 ave 8 max 7 min

Histogram: 1 0 0 0 0 0 0 0 0 3

Nghost:    623.5 ave 630 max 616 min

Histogram: 1 0 0 0 0 2 0 0 0 1

Neighs:    0 ave 0 max 0 min

Histogram: 4 0 0 0 0 0 0 0 0 0

FullNghs:  1083.5 ave 1131 max 988 min

Histogram: 1 0 0 0 0 0 0 1 1 1



Total # of neighbors = 4334

Ave neighs/atom = 139.806

Neighbor list builds = 51

Dangerous builds = 0



Please see the log.cite file for references relevant to this simulation



Total wall time: 0:00:01

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