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refresh log files for fix ttm/mod example

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This commit is contained in:
Steve Plimpton
2023-05-18 11:43:54 -06:00
parent f1aca8b71a
commit 50858205f6
2 changed files with 54 additions and 57 deletions
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56
examples/ttm/log.20Apr22.ttm.mod.g++.1 → examples/ttm/log.18May23.ttm.mod.g++.1
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@ -1,6 +1,4 @@
LAMMPS (24 Mar 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
LAMMPS (28 Mar 2023 - Development)
units metal
atom_style atomic
boundary p p p
@ -15,7 +13,7 @@ mass 1 28.0855
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
create_atoms CPU = 0.001 seconds
create_atoms CPU = 0.002 seconds
pair_style sw
pair_coeff * * Si.sw Si
@ -42,12 +40,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix ttm/mod command:
- fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025
@article{Pisarev2014,
author = {Pisarev, V. V. and Starikov, S. V.},
title = {{Atomistic simulation of ion track formation in UO2.}},
journal = {J.~Phys.:~Condens.~Matter},
title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},
journal = {J.~Phys.\ Condens.\ Matter},
volume = {26},
number = {47},
pages = {475401},
@ -56,8 +54,8 @@ year = {2014}
@article{Norman2013,
author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},
title = {{Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}},
journal = {Contrib.~Plasm.~Phys.},
title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},
journal = {Contrib.\ Plasma Phys.},
number = {2},
volume = {53},
pages = {129--139},
@ -67,7 +65,7 @@ year = {2013}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update every 5 steps, delay 0 steps, check yes
update: every = 5 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77118
ghost atom cutoff = 5.77118
@ -81,30 +79,30 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 4.433 | 4.433 | 4.433 Mbytes
Step Temp TotEng f_twotemp[1] f_twotemp[2]
0 0 -34692.79996100604 -52.79390940511979 0
100 2.004897156140836 -34690.27961013186 -55.34997305431884 0.01301140393178354
200 2.837118035232607 -34687.74741132015 -57.93445748841878 0.02696025968760173
300 4.263087164947482 -34684.98084093686 -60.75945453846786 0.02175636603841567
400 5.568003854939066 -34682.25271040963 -63.56896518300501 0.0300061848347275
500 6.225602451570786 -34679.49948952029 -66.40897551884576 0.02768827702656702
600 7.608847536264781 -34676.69728436362 -69.32060611557266 0.05579466731854093
700 9.049471241531297 -34674.00093206036 -72.10055094219446 0.004335980559879027
800 9.826796099683211 -34671.27720242751 -74.9501061086213 0.02371649678091513
900 11.8609224958918 -34668.35091308811 -77.98544170794551 0.004658649791374929
1000 13.88037467640968 -34665.35025858006 -81.16445160194114 0.07684078334464739
Loop time of 4.85247 on 1 procs for 1000 steps with 8000 atoms
100 2.004897156140836 -34690.27961013186 -55.3499730543189 0.01301140393178352
200 2.837118035232607 -34687.74741132015 -57.93445748841876 0.02696025968760173
300 4.263087164947482 -34684.98084093686 -60.75945453846793 0.02175636603841567
400 5.568003854939066 -34682.25271040963 -63.56896518300499 0.03000618483472749
500 6.225602451570786 -34679.49948952029 -66.40897551884574 0.02768827702656703
600 7.608847536264781 -34676.69728436362 -69.32060611557282 0.05579466731854091
700 9.049471241531297 -34674.00093206036 -72.10055094219462 0.004335980559879032
800 9.826796099683211 -34671.27720242751 -74.95010610862134 0.02371649678091515
900 11.8609224958918 -34668.35091308811 -77.98544170794545 0.004658649791374908
1000 13.88037467640968 -34665.35025858006 -81.16445160194111 0.07684078334464743
Loop time of 2.48942 on 1 procs for 1000 steps with 8000 atoms
Performance: 1.781 ns/day, 13.479 hours/ns, 206.081 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Performance: 3.471 ns/day, 6.915 hours/ns, 401.700 timesteps/s, 3.214 Matom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 4.1286 | 4.1286 | 4.1286 | 0.0 | 85.08
Pair | 2.126 | 2.126 | 2.126 | 0.0 | 85.40
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.030972 | 0.030972 | 0.030972 | 0.0 | 0.64
Output | 0.0026351 | 0.0026351 | 0.0026351 | 0.0 | 0.05
Modify | 0.67848 | 0.67848 | 0.67848 | 0.0 | 13.98
Other | | 0.01182 | | | 0.24
Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 0.65
Output | 0.0013116 | 0.0013116 | 0.0013116 | 0.0 | 0.05
Modify | 0.33864 | 0.33864 | 0.33864 | 0.0 | 13.60
Other | | 0.007318 | | | 0.29
Nlocal: 8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -119,4 +117,4 @@ Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:04
Total wall time: 0:00:02

55
examples/ttm/log.20Apr22.ttm.mod.g++.4 → examples/ttm/log.18May23.ttm.mod.g++.4
View File

@ -1,6 +1,5 @@
LAMMPS (24 Mar 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
LAMMPS (28 Mar 2023 - Development)
WARNING: Using I/O redirection is unreliable with parallel runs. Better to use the -in switch to read input files. (../lammps.cpp:531)
units metal
atom_style atomic
boundary p p p
@ -15,7 +14,7 @@ mass 1 28.0855
create_atoms 1 box basis 1 1 basis 2 1 basis 3 1 basis 4 1 basis 5 1 basis 6 1 basis 7 1 basis 8 1
Created 8000 atoms
using lattice units in orthogonal box = (0 0 0) to (54.309 54.309 54.309)
create_atoms CPU = 0.000 seconds
create_atoms CPU = 0.001 seconds
pair_style sw
pair_coeff * * Si.sw Si
@ -42,12 +41,12 @@ CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Your simulation uses code contributions which should be cited:
- fix ttm/mod command:
- fix ttm/mod command: doi:10.1088/0953-8984/26/47/475401, doi:10.1002/ctpp.201310025
@article{Pisarev2014,
author = {Pisarev, V. V. and Starikov, S. V.},
title = {{Atomistic simulation of ion track formation in UO2.}},
journal = {J.~Phys.:~Condens.~Matter},
title = {Atomistic Simulation of Ion Track Formation in {UO$_2$}.},
journal = {J.~Phys.\ Condens.\ Matter},
volume = {26},
number = {47},
pages = {475401},
@ -56,8 +55,8 @@ year = {2014}
@article{Norman2013,
author = {Norman, G. E. and Starikov, S. V. and Stegailov, V. V. and Saitov, I. M. and Zhilyaev, P. A.},
title = {{Atomistic Modeling of Warm Dense Matter in the Two-Temperature State}},
journal = {Contrib.~Plasm.~Phys.},
title = {Atomistic Modeling of Warm Dense Matter in the Two-Temperature State},
journal = {Contrib.\ Plasma Phys.},
number = {2},
volume = {53},
pages = {129--139},
@ -67,7 +66,7 @@ year = {2013}
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
Neighbor list info ...
update every 5 steps, delay 0 steps, check yes
update: every = 5 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.77118
ghost atom cutoff = 5.77118
@ -81,30 +80,30 @@ Neighbor list info ...
Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes
Step Temp TotEng f_twotemp[1] f_twotemp[2]
0 0 -34692.79996100361 -52.79390940511979 0
100 1.852689977101411 -34690.49204900486 -55.14271612882062 0.027261886765771
200 2.735750477179192 -34688.11139028054 -57.57110998717796 0.03387986355513582
300 3.931848271449558 -34685.54667417785 -60.18684521127226 0.02261256315262404
400 5.462009198576365 -34682.74455105668 -63.05420336037231 0.002402241637719583
500 6.267811692893873 -34679.96493887379 -65.93304222280049 0.02448378880218699
600 7.21148216150661 -34677.41455784726 -68.58391420045932 0.04114045759945373
700 8.84660534187052 -34674.40610468235 -71.68798344296847 0.0237298402743454
800 10.1748456457686 -34671.08749605772 -75.11943618276236 0.007538225788030298
900 11.27479036162859 -34668.4118066423 -77.92921692176769 0.02537529314475071
1000 13.26881394868076 -34665.56617589539 -80.91544540266329 0.03112665440209921
Loop time of 1.60214 on 4 procs for 1000 steps with 8000 atoms
100 1.852689977101411 -34690.49204900486 -55.14271612882064 0.02726188676577098
200 2.735750477179192 -34688.11139028054 -57.57110998717798 0.03387986355513584
300 3.931848271449558 -34685.54667417785 -60.18684521127231 0.02261256315262403
400 5.462009198576365 -34682.74455105668 -63.05420336037233 0.002402241637719578
500 6.267811692893873 -34679.96493887379 -65.93304222280051 0.02448378880218699
600 7.21148216150661 -34677.41455784726 -68.58391420045926 0.04114045759945374
700 8.84660534187052 -34674.40610468235 -71.68798344296859 0.02372984027434538
800 10.1748456457686 -34671.08749605772 -75.11943618276216 0.007538225788030307
900 11.27479036162859 -34668.4118066423 -77.92921692176756 0.02537529314475071
1000 13.26881394868076 -34665.56617589539 -80.91544540266317 0.03112665440209921
Loop time of 0.995347 on 4 procs for 1000 steps with 8000 atoms
Performance: 5.393 ns/day, 4.450 hours/ns, 624.165 timesteps/s
99.7% CPU use with 4 MPI tasks x 1 OpenMP threads
Performance: 8.680 ns/day, 2.765 hours/ns, 1004.675 timesteps/s, 8.037 Matom-step/s
97.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.0424 | 1.0558 | 1.0696 | 1.0 | 65.90
Pair | 0.65351 | 0.6616 | 0.66783 | 0.8 | 66.47
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.05072 | 0.063773 | 0.079458 | 4.9 | 3.98
Output | 0.0024362 | 0.0024703 | 0.0025297 | 0.1 | 0.15
Modify | 0.47018 | 0.47332 | 0.48004 | 0.6 | 29.54
Other | | 0.006786 | | | 0.42
Comm | 0.041606 | 0.048314 | 0.056589 | 2.9 | 4.85
Output | 0.0014609 | 0.0014742 | 0.0014968 | 0.0 | 0.15
Modify | 0.27934 | 0.28016 | 0.28089 | 0.1 | 28.15
Other | | 0.003798 | | | 0.38
Nlocal: 2000 ave 2000 max 2000 min
Histogram: 4 0 0 0 0 0 0 0 0 0