diff --git a/examples/mliap/README b/examples/mliap/README index af848e42ba..c16fa218e0 100644 --- a/examples/mliap/README +++ b/examples/mliap/README @@ -101,3 +101,12 @@ pickle data that will execute arbitrary code during unpickling. Never load data that could have come from an untrusted source, or that could have been tampered with. Only load data you trust. +in.mliap.nn.Ta06A +------------------- +Run linear SNAP using the "nn" model style, equivalent to examples/snap/in.snap.Ta06A + +in.mliap.nn.cu +------------------------- +Run a neural network potential for Cu, a combination of SNAP descriptors and the "nn" model style + + diff --git a/examples/mliap/Ta06A.mliap.nn b/examples/mliap/Ta06A.mliap.nn deleted file mode 120000 index 4aab212e4f..0000000000 --- a/examples/mliap/Ta06A.mliap.nn +++ /dev/null @@ -1 +0,0 @@ -../../potentials/Ta06A.mliap.nn \ No newline at end of file diff --git a/examples/mliap/Ta06A.nn.mliap b/examples/mliap/Ta06A.nn.mliap new file mode 120000 index 0000000000..b3a3b9fdbd --- /dev/null +++ b/examples/mliap/Ta06A.nn.mliap @@ -0,0 +1 @@ +../../potentials/Ta06A.nn.mliap \ No newline at end of file diff --git a/examples/mliap/in.mliap.snap.nn.Cu b/examples/mliap/in.mliap.nn.Cu similarity index 100% rename from examples/mliap/in.mliap.snap.nn.Cu rename to examples/mliap/in.mliap.nn.Cu diff --git a/examples/mliap/in.mliap.snap.nn.Ta06A b/examples/mliap/in.mliap.nn.Ta06A similarity index 97% rename from examples/mliap/in.mliap.snap.nn.Ta06A rename to examples/mliap/in.mliap.nn.Ta06A index f33744184a..41c448a232 100644 --- a/examples/mliap/in.mliap.snap.nn.Ta06A +++ b/examples/mliap/in.mliap.nn.Ta06A @@ -24,7 +24,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.nn +include Ta06A.nn.mliap # Setup output diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 similarity index 90% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 rename to examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 index 678de992f7..151972e99a 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.1 +++ b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 @@ -103,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 -Loop time of 12.8453 on 1 procs for 100 steps with 256 atoms +Loop time of 12.7584 on 1 procs for 100 steps with 256 atoms -Performance: 0.336 ns/day, 71.363 hours/ns, 7.785 timesteps/s +Performance: 0.339 ns/day, 70.880 hours/ns, 7.838 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 | 12.842 | 12.842 | 12.842 | 0.0 | 99.97 +Pair | 12.755 | 12.755 | 12.755 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014137 | 0.0014137 | 0.0014137 | 0.0 | 0.01 -Output | 0.00090703 | 0.00090703 | 0.00090703 | 0.0 | 0.01 -Modify | 0.0007583 | 0.0007583 | 0.0007583 | 0.0 | 0.01 -Other | | 0.0003434 | | | 0.00 +Comm | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.01 +Output | 0.00085897 | 0.00085897 | 0.00085897 | 0.0 | 0.01 +Modify | 0.00075486 | 0.00075486 | 0.00075486 | 0.0 | 0.01 +Other | | 0.0003242 | | | 0.00 Nlocal: 256.000 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -131,4 +131,4 @@ Total # of neighbors = 19968 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:13 +Total wall time: 0:00:12 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 similarity index 89% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 rename to examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 index cc4e98a249..a7be3b1415 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Cu.g++.4 +++ b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 @@ -103,20 +103,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 75.426905 -4.0642423 -4.0642423 -4.0545307 7766.2217 -7766.2217 90 58.150738 -4.0620015 -4.0620015 -4.0545143 8668.0598 -8668.0598 100 52.301012 -4.0612408 -4.0612408 -4.0545067 9049.3141 -9049.3141 -Loop time of 3.39121 on 4 procs for 100 steps with 256 atoms +Loop time of 3.22769 on 4 procs for 100 steps with 256 atoms -Performance: 1.274 ns/day, 18.840 hours/ns, 29.488 timesteps/s -100.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1.338 ns/day, 17.932 hours/ns, 30.982 timesteps/s +100.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3037 | 3.3421 | 3.3808 | 2.0 | 98.55 +Pair | 3.19 | 3.2037 | 3.2196 | 0.7 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0084965 | 0.047256 | 0.085777 | 17.1 | 1.39 -Output | 0.00091401 | 0.00094114 | 0.00099209 | 0.0 | 0.03 -Modify | 0.00022695 | 0.00024041 | 0.00026185 | 0.0 | 0.01 -Other | | 0.0006503 | | | 0.02 +Comm | 0.0061415 | 0.022081 | 0.035855 | 8.9 | 0.68 +Output | 0.00093221 | 0.00094824 | 0.00098861 | 0.0 | 0.03 +Modify | 0.0002173 | 0.00022773 | 0.00024477 | 0.0 | 0.01 +Other | | 0.0006805 | | | 0.02 Nlocal: 64.0000 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 similarity index 91% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 rename to examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 index 58dd94a5f0..e22afa65f0 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.1 +++ b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 @@ -38,7 +38,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.nn +include Ta06A.nn.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 2.93897 on 1 procs for 100 steps with 128 atoms +Loop time of 3.05207 on 1 procs for 100 steps with 128 atoms -Performance: 1.470 ns/day, 16.328 hours/ns, 34.026 timesteps/s +Performance: 1.415 ns/day, 16.956 hours/ns, 32.765 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 | 2.9368 | 2.9368 | 2.9368 | 0.0 | 99.93 +Pair | 3.0503 | 3.0503 | 3.0503 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00074209 | 0.00074209 | 0.00074209 | 0.0 | 0.03 -Output | 0.00078955 | 0.00078955 | 0.00078955 | 0.0 | 0.03 -Modify | 0.00039202 | 0.00039202 | 0.00039202 | 0.0 | 0.01 -Other | | 0.0002685 | | | 0.01 +Comm | 0.00072395 | 0.00072395 | 0.00072395 | 0.0 | 0.02 +Output | 0.00050893 | 0.00050893 | 0.00050893 | 0.0 | 0.02 +Modify | 0.00037375 | 0.00037375 | 0.00037375 | 0.0 | 0.01 +Other | | 0.0001878 | | | 0.01 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -154,4 +154,4 @@ Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 similarity index 90% rename from examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 rename to examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 index 31ca171200..b0fdd57ce2 100644 --- a/examples/mliap/log.03Mar21.mliap.snap.nn.Ta06A.g++.4 +++ b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 @@ -38,7 +38,7 @@ mass 1 180.88 # choose potential -include Ta06A.mliap.nn +include Ta06A.nn.mliap # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) # Definition of SNAP potential Ta_Cand06A @@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press 80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715 90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563 100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526 -Loop time of 0.806392 on 4 procs for 100 steps with 128 atoms +Loop time of 0.858301 on 4 procs for 100 steps with 128 atoms -Performance: 5.357 ns/day, 4.480 hours/ns, 124.009 timesteps/s -100.0% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 5.033 ns/day, 4.768 hours/ns, 116.509 timesteps/s +100.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.75456 | 0.77908 | 0.7935 | 1.7 | 96.61 +Pair | 0.75351 | 0.79999 | 0.85429 | 4.2 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0116 | 0.026033 | 0.050547 | 9.2 | 3.23 -Output | 0.00071782 | 0.00075547 | 0.0008103 | 0.0 | 0.09 -Modify | 0.00011633 | 0.00012274 | 0.0001295 | 0.0 | 0.02 -Other | | 0.0004031 | | | 0.05 +Comm | 0.0026857 | 0.057019 | 0.10354 | 15.8 | 6.64 +Output | 0.00078796 | 0.00080864 | 0.00085671 | 0.0 | 0.09 +Modify | 0.00011437 | 0.00012275 | 0.00013339 | 0.0 | 0.01 +Other | | 0.0003564 | | | 0.04 Nlocal: 32.0000 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/potentials/Ta06A.mliap.nn b/potentials/Ta06A.nn.mliap similarity index 93% rename from potentials/Ta06A.mliap.nn rename to potentials/Ta06A.nn.mliap index 01246354c5..a5b2f0bfce 100644 --- a/potentials/Ta06A.mliap.nn +++ b/potentials/Ta06A.nn.mliap @@ -11,7 +11,7 @@ variable zblz equal 73 pair_style hybrid/overlay & zbl ${zblcutinner} ${zblcutouter} & -mliap model nn Ta06A_nn.mliap.model & +mliap model nn Ta06A.nn.mliap.model & descriptor sna Ta06A.mliap.descriptor pair_coeff 1 1 zbl ${zblz} ${zblz} pair_coeff * * mliap Ta