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update log files after bugfix to pair_style ylz

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megmcca
2025-03-03 08:06:33 -07:00
parent 5d02e140d4
commit bc3aafd324
2 changed files with 70 additions and 68 deletions
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67
examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.1 → examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.1
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@ -1,4 +1,5 @@
LAMMPS (15 Sep 2022)
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-106-g5d02e140d4)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# flat membrane demo
variable r0 equal 0.97
@ -46,7 +47,7 @@ set type 1 mass 1.0
Setting atom values ...
1920 settings made for mass
set type 1 shape 1 1 1
set type 1 shape 1 0.99 0.99
Setting atom values ...
1920 settings made for shape
@ -99,7 +100,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 10 steps, check = yes
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.6
ghost atom cutoff = 3.6
@ -113,47 +114,47 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 5.024 | 5.024 | 5.024 Mbytes
Step Temp Press Pxx Pyy
0 0.23 -0.0073508785 -0.012283389 -0.012234574
200 0.20903886 -0.0010605951 -0.0011885957 -0.00198842
400 0.21898026 -0.00069250685 -0.0013217981 -0.00073225707
600 0.22689361 -0.00057919328 -0.00076880503 -0.0010242283
800 0.22983221 -0.00032145682 -0.00051928834 -0.00059337525
1000 0.23819392 -0.00027969126 -0.00088082301 -5.2666567e-05
1200 0.22053795 -0.00029571329 -0.0004446455 -0.00035529929
1400 0.22285021 -0.0002690371 -0.00068896571 -3.6258442e-05
1600 0.22687044 2.8599875e-05 -0.00032651798 0.0004056081
1800 0.23356905 -2.28742e-05 -0.00027073251 0.00025081131
2000 0.22499821 8.8230586e-06 -7.5750159e-05 0.0001988705
2200 0.23162995 -9.026855e-05 -0.00025832535 5.4904927e-05
2400 0.22920223 0.00016700455 3.5283125e-05 0.00034955857
2600 0.2260299 5.3095557e-05 0.00025691786 0.00013353467
2800 0.2296401 0.00043234854 0.00058344966 0.00063645193
3000 0.22564577 2.6423111e-05 8.9918406e-05 0.00022146229
Loop time of 6.76659 on 1 procs for 3000 steps with 1920 atoms
200 0.20906916 -0.0010610794 -0.0011895359 -0.00198968
400 0.21907691 -0.00068750897 -0.0013175111 -0.00072355516
600 0.22648739 -0.00057306694 -0.000831971 -0.00096776143
800 0.2368957 -0.00028517767 -0.00050638195 -0.00052670236
1000 0.22735705 -0.00032638104 -0.00037959812 -0.00071879257
1200 0.22910882 -0.00019457758 -0.00024451315 -0.00027807764
1400 0.22754022 -0.00033048317 -0.00010053263 -0.00075173132
1600 0.22503496 -7.593954e-05 5.2989168e-05 -0.00022521685
1800 0.22673577 -0.00017917699 1.0176667e-05 -0.00047893102
2000 0.22480858 9.318318e-05 0.00031024343 1.2738253e-05
2200 0.22387294 -6.9083174e-05 -4.6170865e-05 4.6682009e-05
2400 0.22686231 0.00022776785 0.00028204391 0.00030116273
2600 0.23055637 8.2778175e-05 0.00027137529 4.2254076e-05
2800 0.23126717 0.00044863024 0.00071654709 0.00057652233
3000 0.22234736 0.00031577792 0.00051797227 0.00039087282
Loop time of 7.17991 on 1 procs for 3000 steps with 1920 atoms
Performance: 383058.431 tau/day, 443.355 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 361007.348 tau/day, 417.833 timesteps/s, 802.239 katom-step/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 | 5.7968 | 5.7968 | 5.7968 | 0.0 | 85.67
Neigh | 0.086077 | 0.086077 | 0.086077 | 0.0 | 1.27
Comm | 0.034761 | 0.034761 | 0.034761 | 0.0 | 0.51
Output | 0.00038014 | 0.00038014 | 0.00038014 | 0.0 | 0.01
Modify | 0.8268 | 0.8268 | 0.8268 | 0.0 | 12.22
Other | | 0.02181 | | | 0.32
Pair | 6.2257 | 6.2257 | 6.2257 | 0.0 | 86.71
Neigh | 0.11392 | 0.11392 | 0.11392 | 0.0 | 1.59
Comm | 0.036614 | 0.036614 | 0.036614 | 0.0 | 0.51
Output | 0.00052672 | 0.00052672 | 0.00052672 | 0.0 | 0.01
Modify | 0.78577 | 0.78577 | 0.78577 | 0.0 | 10.94
Other | | 0.01743 | | | 0.24
Nlocal: 1920 ave 1920 max 1920 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 772 ave 772 max 772 min
Nghost: 771 ave 771 max 771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 46804 ave 46804 max 46804 min
Neighs: 46750 ave 46750 max 46750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 46804
Ave neighs/atom = 24.377083
Neighbor list builds = 99
Total # of neighbors = 46750
Ave neighs/atom = 24.348958
Neighbor list builds = 98
Dangerous builds = 0
Total wall time: 0:00:06
Total wall time: 0:00:07

71
examples/ASPHERE/flat_membrane/log.18Oct22.flat_membrane.g++.4 → examples/ASPHERE/flat_membrane/log.3Mar25.flat_membrane.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (15 Sep 2022)
LAMMPS (4 Feb 2025 - Development - patch_4Feb2025-106-g5d02e140d4)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
using 1 OpenMP thread(s) per MPI task
# flat membrane demo
variable r0 equal 0.97
@ -46,7 +47,7 @@ set type 1 mass 1.0
Setting atom values ...
1920 settings made for mass
set type 1 shape 1 1 1
set type 1 shape 1 0.99 0.99
Setting atom values ...
1920 settings made for shape
@ -99,7 +100,7 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 10 steps, check = yes
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3.6
ghost atom cutoff = 3.6
@ -113,47 +114,47 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.794 | 5.472 Mbytes
Step Temp Press Pxx Pyy
0 0.23 -0.0073508785 -0.012283389 -0.012234574
200 0.20647718 -0.0012368074 -0.0021167303 -0.0015343502
400 0.21648371 -0.00085695085 -0.0015627331 -0.0011177093
600 0.22929515 -0.00050218657 -0.0008332 -0.00062622609
800 0.22062664 -0.00049172378 -0.000611884 -0.00075089294
1000 0.22422425 -0.00039405068 -0.00037600355 -0.00070786572
1200 0.2298767 -0.00025939082 -0.00021616578 -0.00053125505
1400 0.2335927 5.8028332e-05 0.00017530192 -3.1675138e-05
1600 0.22884878 -0.0001733902 -0.0008056431 0.00014276754
1800 0.22813498 0.00019873459 0.00051040124 5.8860949e-05
2000 0.2273166 -3.3595127e-05 0.0001705632 -0.00026498213
2200 0.2251643 -2.4517311e-05 -4.0618888e-05 1.066658e-05
2400 0.22460629 -4.5661259e-05 -0.00019144039 -1.6649099e-05
2600 0.23085675 0.00014029405 0.00017983536 0.00017895001
2800 0.22364591 4.2999164e-05 -0.00011000466 0.00024363243
3000 0.23421357 0.00023505702 0.00020752013 0.00053567111
Loop time of 4.68577 on 4 procs for 3000 steps with 1920 atoms
200 0.21866566 -0.0011213114 -0.0017540296 -0.0017008786
400 0.22409469 -0.00055137604 -0.00050366017 -0.0012846672
600 0.21623646 -0.0004808564 -0.00063496522 -0.00071617302
800 0.22248339 -0.00066333806 -0.00093812145 -0.00099410261
1000 0.22367907 -0.0003439459 -0.00076259578 -0.00013354375
1200 0.23276206 8.5764334e-06 -0.00036165178 0.00038543803
1400 0.23129049 -5.1997966e-06 -0.00040514787 0.00017093646
1600 0.22074564 -0.0001604642 -0.00053959031 9.0463391e-05
1800 0.2276062 -0.00015655254 -0.00042925633 5.4938379e-05
2000 0.22469391 -3.6198836e-05 -1.8538296e-06 -0.00010464749
2200 0.22737515 -1.8967356e-05 0.0001341006 -0.00022739894
2400 0.22607533 0.00014650382 -2.4871789e-05 0.00058296255
2600 0.24044743 0.00045066449 0.00049153595 0.00078042437
2800 0.23346628 0.00017994019 -5.0897724e-05 0.00046011801
3000 0.22427206 0.00040437022 0.00049580531 0.00046259202
Loop time of 5.04539 on 4 procs for 3000 steps with 1920 atoms
Performance: 553164.568 tau/day, 640.237 timesteps/s
95.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 513736.789 tau/day, 594.603 timesteps/s, 1.142 Matom-step/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00015072 | 1.6029 | 3.8573 | 131.7 | 34.21
Neigh | 0.00055747 | 0.025423 | 0.065858 | 17.0 | 0.54
Comm | 0.0052259 | 0.48173 | 1.624 | 96.5 | 10.28
Output | 0.0003894 | 0.023428 | 0.047223 | 15.0 | 0.50
Modify | 0.00037337 | 0.2141 | 0.44595 | 46.3 | 4.57
Other | | 2.338 | | | 49.90
Pair | 4.1163 | 4.2634 | 4.4004 | 6.5 | 84.50
Neigh | 0.00088605 | 0.032793 | 0.083516 | 19.1 | 0.65
Comm | 0.006704 | 0.20003 | 0.40672 | 42.5 | 3.96
Output | 0.00033812 | 0.0012192 | 0.0020905 | 2.3 | 0.02
Modify | 0.00035967 | 0.20167 | 0.42535 | 45.0 | 4.00
Other | | 0.3462 | | | 6.86
Nlocal: 480 ave 1011 max 0 min
Nlocal: 480 ave 1052 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 860 ave 1771 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 11697.8 ave 30095 max 0 min
Nghost: 854.5 ave 1801 max 0 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 11684.2 ave 31145 max 0 min
Histogram: 2 0 0 0 0 1 0 0 0 1
Total # of neighbors = 46791
Ave neighs/atom = 24.370313
Neighbor list builds = 99
Total # of neighbors = 46737
Ave neighs/atom = 24.342188
Neighbor list builds = 98
Dangerous builds = 0
Total wall time: 0:00:04
Total wall time: 0:00:05