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Updated example/kim log files

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This commit is contained in:
Ryan S. Elliott
2018-07-11 14:57:02 -07:00
parent 81e33f5f78
commit 3e73418601
8 changed files with 223 additions and 86 deletions
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22
examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.1 → examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.1
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@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[19074,1],0]: A high-performance Open MPI point-to-point messaging module
[[6124,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
Time spent = 0.00251478 secs
Time spent = 0.00263722 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 2.6218 on 1 procs for 100 steps with 32000 atoms
Loop time of 2.59913 on 1 procs for 100 steps with 32000 atoms
Performance: 3.295 ns/day, 7.283 hours/ns, 38.142 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 3.324 ns/day, 7.220 hours/ns, 38.474 timesteps/s
99.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 86.29
Neigh | 0.31859 | 0.31859 | 0.31859 | 0.0 | 12.15
Comm | 0.005914 | 0.005914 | 0.005914 | 0.0 | 0.23
Output | 0.00033105 | 0.00033105 | 0.00033105 | 0.0 | 0.01
Modify | 0.023461 | 0.023461 | 0.023461 | 0.0 | 0.89
Other | | 0.01123 | | | 0.43
Pair | 2.2753 | 2.2753 | 2.2753 | 0.0 | 87.54
Neigh | 0.28456 | 0.28456 | 0.28456 | 0.0 | 10.95
Comm | 0.0055908 | 0.0055908 | 0.0055908 | 0.0 | 0.22
Output | 0.00034594 | 0.00034594 | 0.00034594 | 0.0 | 0.01
Modify | 0.023011 | 0.023011 | 0.023011 | 0.0 | 0.89
Other | | 0.01037 | | | 0.40
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/kim/log.04Jul2018.kim.lj.lmp.ubuntu.4 → examples/kim/log.11Jul2018.kim.lj.lmp.newton-off.ubuntu.4
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@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[19098,1],0]: A high-performance Open MPI point-to-point messaging module
[[6116,1],1]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Time spent = 0.00123697 secs
Time spent = 0.00125703 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 2.88232 on 4 procs for 100 steps with 32000 atoms
Loop time of 2.99901 on 4 procs for 100 steps with 32000 atoms
Performance: 2.998 ns/day, 8.006 hours/ns, 34.694 timesteps/s
24.6% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 2.881 ns/day, 8.331 hours/ns, 33.344 timesteps/s
24.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3577 | 1.415 | 1.467 | 3.7 | 49.09
Neigh | 0.25761 | 0.28189 | 0.29894 | 3.2 | 9.78
Comm | 0.58287 | 0.73218 | 0.85561 | 11.5 | 25.40
Output | 0.00082721 | 0.0029034 | 0.0051877 | 3.1 | 0.10
Modify | 0.0058569 | 0.015767 | 0.033242 | 8.6 | 0.55
Other | | 0.4346 | | | 15.08
Pair | 1.3704 | 1.4012 | 1.439 | 2.3 | 46.72
Neigh | 0.252 | 0.27028 | 0.28236 | 2.2 | 9.01
Comm | 0.66355 | 0.73942 | 0.82223 | 6.5 | 24.66
Output | 0.0037821 | 0.0090774 | 0.016142 | 5.1 | 0.30
Modify | 0.0058855 | 0.019317 | 0.044855 | 11.4 | 0.64
Other | | 0.5597 | | | 18.66
Nlocal: 8000 ave 8018 max 7967 min
Histogram: 1 0 0 0 0 0 1 0 0 2

22
examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.1 → examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.1
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@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[19053,1],0]: A high-performance Open MPI point-to-point messaging module
[[5635,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
Time spent = 0.00270113 secs
Time spent = 0.00226572 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 2.18554 on 1 procs for 100 steps with 32000 atoms
Loop time of 2.26274 on 1 procs for 100 steps with 32000 atoms
Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 3.818 ns/day, 6.285 hours/ns, 44.194 timesteps/s
99.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0006 | 2.0006 | 2.0006 | 0.0 | 91.54
Neigh | 0.13933 | 0.13933 | 0.13933 | 0.0 | 6.38
Comm | 0.011122 | 0.011122 | 0.011122 | 0.0 | 0.51
Output | 0.00020978 | 0.00020978 | 0.00020978 | 0.0 | 0.01
Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 1.02
Other | | 0.01188 | | | 0.54
Pair | 2.0589 | 2.0589 | 2.0589 | 0.0 | 90.99
Neigh | 0.15362 | 0.15362 | 0.15362 | 0.0 | 6.79
Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.54
Output | 0.0003387 | 0.0003387 | 0.0003387 | 0.0 | 0.01
Modify | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.07
Other | | 0.01346 | | | 0.59
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
examples/kim/log.04Jul2018.kim.lj.lmp.newton-on.ubuntu.4 → examples/kim/log.11Jul2018.kim.lj.lmp.newton-on.ubuntu.4
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@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[19045,1],0]: A high-performance Open MPI point-to-point messaging module
[[5659,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -16,7 +16,7 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Time spent = 0.00117056 secs
Time spent = 0.00213171 secs
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -37,20 +37,20 @@ Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 2.34104 on 4 procs for 100 steps with 32000 atoms
Loop time of 2.44628 on 4 procs for 100 steps with 32000 atoms
Performance: 3.691 ns/day, 6.503 hours/ns, 42.716 timesteps/s
24.0% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 3.532 ns/day, 6.795 hours/ns, 40.878 timesteps/s
24.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.91499 | 0.96396 | 1.0567 | 5.6 | 41.18
Neigh | 0.092245 | 0.11781 | 0.14572 | 6.0 | 5.03
Comm | 1.1264 | 1.2287 | 1.2906 | 5.6 | 52.49
Output | 0.00045199 | 0.00051154 | 0.00060273 | 0.0 | 0.02
Modify | 0.0058738 | 0.0059629 | 0.0061675 | 0.2 | 0.25
Other | | 0.02406 | | | 1.03
Pair | 0.98717 | 1.0434 | 1.1582 | 6.6 | 42.65
Neigh | 0.10195 | 0.12588 | 0.15258 | 5.2 | 5.15
Comm | 1.1525 | 1.2449 | 1.3061 | 5.1 | 50.89
Output | 0.0005828 | 0.00075188 | 0.00087256 | 0.0 | 0.03
Modify | 0.0057955 | 0.0059132 | 0.006044 | 0.1 | 0.24
Other | | 0.02542 | | | 1.04
Nlocal: 8000 ave 8018 max 7967 min
Histogram: 1 0 0 0 0 0 1 0 0 2

33
examples/kim/log.04Jul2018.kim.lj.ubuntu.1 → examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.1
View File

@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[19111,1],0]: A high-performance Open MPI point-to-point messaging module
[[5713,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -16,10 +16,9 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
Time spent = 0.00257231 secs
WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
Time spent = 0.00256546 secs
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -38,22 +37,22 @@ Setting up Verlet run ...
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 21.26 | 21.26 | 21.26 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 1270.4248
100 95.179725 6718.814 0 7112.496 604.59343
Loop time of 3.22934 on 1 procs for 100 steps with 32000 atoms
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 2.69522 on 1 procs for 100 steps with 32000 atoms
Performance: 2.675 ns/day, 8.970 hours/ns, 30.966 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 3.206 ns/day, 7.487 hours/ns, 37.103 timesteps/s
99.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.821 | 2.821 | 2.821 | 0.0 | 87.36
Neigh | 0.35198 | 0.35198 | 0.35198 | 0.0 | 10.90
Comm | 0.0081757 | 0.0081757 | 0.0081757 | 0.0 | 0.25
Output | 0.00030922 | 0.00030922 | 0.00030922 | 0.0 | 0.01
Modify | 0.032856 | 0.032856 | 0.032856 | 0.0 | 1.02
Other | | 0.01501 | | | 0.46
Pair | 2.3655 | 2.3655 | 2.3655 | 0.0 | 87.77
Neigh | 0.28659 | 0.28659 | 0.28659 | 0.0 | 10.63
Comm | 0.0061924 | 0.0061924 | 0.0061924 | 0.0 | 0.23
Output | 0.00034901 | 0.00034901 | 0.00034901 | 0.0 | 0.01
Modify | 0.025061 | 0.025061 | 0.025061 | 0.0 | 0.93
Other | | 0.01157 | | | 0.43
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -66,4 +65,4 @@ Total # of neighbors = 2370499
Ave neighs/atom = 74.0781
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:03
Total wall time: 0:00:02

46
examples/kim/log.04Jul2018.kim.lj.ubuntu.4 → examples/kim/log.11Jul2018.kim.lj.newton-off.ubuntu.4
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@ -1,5 +1,5 @@
--------------------------------------------------------------------------
[[19135,1],1]: A high-performance Open MPI point-to-point messaging module
[[5673,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
@ -16,19 +16,15 @@ Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Time spent = 0.00154417 secs
WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
WARNING: KIM Model does not provide `partialVirial'. pair_kim will always use `LAMMPSvirial' option. (../pair_kim.cpp:987)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:992)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:996)
Time spent = 0.00215514 secs
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
@ -47,22 +43,22 @@ Setting up Verlet run ...
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 1270.4248
100 95.179725 6718.814 0 7112.496 604.59343
Loop time of 3.17877 on 4 procs for 100 steps with 32000 atoms
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 3.06157 on 4 procs for 100 steps with 32000 atoms
Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s
24.3% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 2.822 ns/day, 8.504 hours/ns, 32.663 timesteps/s
24.4% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.0514 | 2.1009 | 2.1859 | 3.6 | 66.09
Neigh | 0.29304 | 0.31706 | 0.33568 | 2.7 | 9.97
Comm | 0.61926 | 0.72709 | 0.77083 | 7.3 | 22.87
Output | 0.00035457 | 0.00043741 | 0.000547 | 0.0 | 0.01
Modify | 0.0066107 | 0.0067653 | 0.0069097 | 0.1 | 0.21
Other | | 0.02653 | | | 0.83
Pair | 1.9964 | 2.0369 | 2.084 | 2.5 | 66.53
Neigh | 0.25048 | 0.27467 | 0.29605 | 3.1 | 8.97
Comm | 0.66611 | 0.71603 | 0.74496 | 3.6 | 23.39
Output | 0.00048383 | 0.00070085 | 0.00098836 | 0.0 | 0.02
Modify | 0.0064885 | 0.0065907 | 0.006806 | 0.2 | 0.22
Other | | 0.02664 | | | 0.87
Nlocal: 8000 ave 8018 max 7967 min
Histogram: 1 0 0 0 0 0 1 0 0 2

68
examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.1 Normal file
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@ -0,0 +1,68 @@
--------------------------------------------------------------------------
[[5690,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: ubuntu-artful
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
LAMMPS (22 Jun 2018)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
Time spent = 0.00258302 secs
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.45
ghost atom cutoff = 8.45
binsize = 4.225, bins = 21 21 21
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: half, newton off, cut 8.45
pair build: half/bin/newtoff
stencil: half/bin/3d/newtoff
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 20.87 | 20.87 | 20.87 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 2.7052 on 1 procs for 100 steps with 32000 atoms
Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 87.67
Neigh | 0.28386 | 0.28386 | 0.28386 | 0.0 | 10.49
Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 0.47
Output | 0.00033716 | 0.00033716 | 0.00033716 | 0.0 | 0.01
Modify | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.87
Other | | 0.01317 | | | 0.49
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 19911 ave 19911 max 19911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 2370499
Ave neighs/atom = 74.0781
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:02

74
examples/kim/log.11Jul2018.kim.lj.newton-on.ubuntu.4 Normal file
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@ -0,0 +1,74 @@
--------------------------------------------------------------------------
[[5682,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: ubuntu-artful
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
LAMMPS (22 Jun 2018)
Lattice spacing in x,y,z = 4.43 4.43 4.43
Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
1 by 2 by 2 MPI processor grid
Created 32000 atoms
Time spent = 0.00322684 secs
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:955)
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:959)
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.45
ghost atom cutoff = 8.45
binsize = 4.225, bins = 21 21 21
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair kim, perpetual
attributes: half, newton off, cut 8.45
pair build: half/bin/newtoff
stencil: half/bin/3d/newtoff
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 8.263 | 8.263 | 8.263 Mbytes
Step Temp E_pair E_mol TotEng Press
0 200 6290.8194 0 7118.0584 129712.25
100 95.179725 6718.814 0 7112.496 133346.59
Loop time of 3.1366 on 4 procs for 100 steps with 32000 atoms
Performance: 2.755 ns/day, 8.713 hours/ns, 31.882 timesteps/s
23.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.3641 | 1.4213 | 1.4783 | 3.5 | 45.31
Neigh | 0.25408 | 0.27714 | 0.29697 | 3.2 | 8.84
Comm | 1.3588 | 1.4045 | 1.4806 | 4.0 | 44.78
Output | 0.00055232 | 0.00072915 | 0.00087484 | 0.0 | 0.02
Modify | 0.0061178 | 0.0062019 | 0.0062811 | 0.1 | 0.20
Other | | 0.02673 | | | 0.85
Nlocal: 8000 ave 8018 max 7967 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 9131 ave 9164 max 9113 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs: 630904 ave 632094 max 628209 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 2523614
Ave neighs/atom = 78.8629
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:03