forked from lijiext/lammps
Cleaned up names of PyTorch files
This commit is contained in:
Aidan Thompson
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../../potentials/Ta06A.pytorch.mliap
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@ -24,7 +24,7 @@ mass 1 180.88
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# choose potential
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include Ta06A.mliap.pytorch
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include Ta06A.pytorch.mliap
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# Setup output
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@ -1,5 +1,5 @@
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LAMMPS (30 Nov 2020)
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using 48 OpenMP thread(s) per MPI task
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LAMMPS (10 Feb 2021)
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using 1 OpenMP thread(s) per MPI task
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# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
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# Initialize simulation
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@ -32,13 +32,13 @@ Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 128 atoms
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create_atoms CPU = 0.002 seconds
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create_atoms CPU = 0.000 seconds
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mass 1 180.88
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# choose potential
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include Ta06A.mliap.pytorch
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include Ta06A.pytorch.mliap
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# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
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# Definition of SNAP potential Ta_Cand06A
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@ -50,9 +50,9 @@ variable zblz equal 73
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# Specify hybrid with SNAP, ZBL
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
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Loading python model complete.
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Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
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SNAP keyword rcutfac 4.67637
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@ -112,7 +112,7 @@ Neighbor list info ...
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 159.8 | 159.8 | 159.8 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes
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Step Temp E_pair c_energy TotEng Press v_press
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0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661
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10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796
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@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press
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80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715
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90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563
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100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526
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Loop time of 2.00236 on 48 procs for 100 steps with 128 atoms
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Loop time of 2.0472 on 1 procs for 100 steps with 128 atoms
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Performance: 2.157 ns/day, 11.124 hours/ns, 49.941 timesteps/s
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288.8% CPU use with 1 MPI tasks x 48 OpenMP threads
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Performance: 2.110 ns/day, 11.373 hours/ns, 48.847 timesteps/s
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100.2% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 1.9998 | 1.9998 | 1.9998 | 0.0 | 99.87
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Pair | 2.0443 | 2.0443 | 2.0443 | 0.0 | 99.86
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.06
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Output | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.03
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Modify | 0.00047352 | 0.00047352 | 0.00047352 | 0.0 | 0.02
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Other | | 0.0003468 | | | 0.02
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Comm | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.06
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Output | 0.00080857 | 0.00080857 | 0.00080857 | 0.0 | 0.04
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Modify | 0.00053188 | 0.00053188 | 0.00053188 | 0.0 | 0.03
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Other | | 0.0004304 | | | 0.02
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Nlocal: 128.000 ave 128 max 128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,5 +1,5 @@
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LAMMPS (30 Nov 2020)
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using 48 OpenMP thread(s) per MPI task
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LAMMPS (10 Feb 2021)
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using 1 OpenMP thread(s) per MPI task
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# Demonstrate MLIAP/PyTorch interface to linear SNAP potential
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# Initialize simulation
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@ -32,13 +32,13 @@ Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000
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1 by 2 by 2 MPI processor grid
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create_atoms 1 box
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Created 128 atoms
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create_atoms CPU = 0.002 seconds
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create_atoms CPU = 0.000 seconds
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mass 1 180.88
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# choose potential
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include Ta06A.mliap.pytorch
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include Ta06A.pytorch.mliap
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# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
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# Definition of SNAP potential Ta_Cand06A
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@ -50,9 +50,9 @@ variable zblz equal 73
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# Specify hybrid with SNAP, ZBL
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
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pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
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Loading python model complete.
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Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
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SNAP keyword rcutfac 4.67637
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@ -112,7 +112,7 @@ Neighbor list info ...
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 159.7 | 159.7 | 159.7 Mbytes
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Per MPI rank memory allocation (min/avg/max) = 18.06 | 18.06 | 18.06 Mbytes
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Step Temp E_pair c_energy TotEng Press v_press
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0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661
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10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796
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@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press
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80 124.79303 -11.829099 -11.829099 -11.813094 1947.0715 -1947.0715
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90 97.448054 -11.825592 -11.825592 -11.813094 2231.9563 -2231.9563
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100 74.035418 -11.822589 -11.822589 -11.813094 2515.8526 -2515.8526
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Loop time of 0.562802 on 192 procs for 100 steps with 128 atoms
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Loop time of 0.572344 on 4 procs for 100 steps with 128 atoms
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Performance: 7.676 ns/day, 3.127 hours/ns, 177.682 timesteps/s
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99.7% CPU use with 4 MPI tasks x 48 OpenMP threads
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Performance: 7.548 ns/day, 3.180 hours/ns, 174.720 timesteps/s
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100.6% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.53583 | 0.54622 | 0.55401 | 0.9 | 97.05
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Pair | 0.51796 | 0.5401 | 0.56608 | 2.4 | 94.37
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0071442 | 0.01491 | 0.025289 | 5.4 | 2.65
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Output | 0.00092525 | 0.00095771 | 0.0010166 | 0.0 | 0.17
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Modify | 0.00014479 | 0.00015043 | 0.00015893 | 0.0 | 0.03
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Other | | 0.0005624 | | | 0.10
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Comm | 0.0044844 | 0.030393 | 0.052464 | 10.2 | 5.31
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Output | 0.001 | 0.0010351 | 0.0011083 | 0.1 | 0.18
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Modify | 0.0001468 | 0.00016417 | 0.00017977 | 0.0 | 0.03
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Other | | 0.0006567 | | | 0.11
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Nlocal: 32.0000 ave 32 max 32 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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@ -154,4 +154,4 @@ Ave neighs/atom = 58.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:02
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Total wall time: 0:00:05
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@ -100,6 +100,9 @@ meam.spline modified EAM (MEAM) spline potential
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meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential
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mesocnt mesoscopic carbon nanotube (CNT) potential
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mgpt model generalized pseudopotential theory (MGPT) potential
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mliap MLIAP potential
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mliap.descriptor MLIAP potential descriptor
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mliap.model MLIAP potential model
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nb3b.harmonic nonbonded 3-body harmonic potential
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poly polymorphic 3-body potential
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reax ReaxFF potential (see README.reax for more info)
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