133 lines
4.8 KiB
Groff
133 lines
4.8 KiB
Groff
LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# Demonstrate MLIAP/PyTorch interface to linear ACE potential
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# Initialize simulation
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variable nsteps index 100
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variable nrep equal 4
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variable a equal 3.316
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units metal
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# generate the box and atom positions using a BCC lattice
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variable nx equal ${nrep}
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variable nx equal 4
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variable ny equal ${nrep}
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variable ny equal 4
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variable nz equal ${nrep}
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variable nz equal 4
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boundary p p p
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lattice bcc $a
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lattice bcc 3.316
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Lattice spacing in x,y,z = 3.316 3.316 3.316
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region box block 0 ${nx} 0 ${ny} 0 ${nz}
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region box block 0 4 0 ${ny} 0 ${nz}
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region box block 0 4 0 4 0 ${nz}
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region box block 0 4 0 4 0 4
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create_box 1 box
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Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
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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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using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
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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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pair_style mliap model mliappy ACE_NN_Pytorch.pt descriptor ace ccs_single_element.yace
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Loading python model complete.
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pair_coeff * * Ta
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# Setup output
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compute eatom all pe/atom
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compute energy all reduce sum c_eatom
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compute satom all stress/atom NULL
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compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
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variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
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thermo_style custom step temp epair c_energy etotal press v_press
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thermo 10
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thermo_modify norm yes
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# Set up NVE run
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timestep 0.5e-3
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neighbor 1.0 bin
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neigh_modify once no every 1 delay 0 check yes
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# Run MD
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velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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# Uncomment dumps commands for visualization
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#dump 0 all cfg 10 min.*.cfg mass type xs ys zs
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#dump_modify 0 element Ta
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run ${nsteps}
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run 100
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Neighbor list info ...
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update: every = 1 steps, delay = 0 steps, check = yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10.684
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ghost atom cutoff = 10.684
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binsize = 5.3419999, bins = 3 3 3
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair mliap, perpetual
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attributes: full, newton on
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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) = 3040 | 3040 | 3040 Mbytes
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Step Temp E_pair c_energy TotEng Press v_press
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0 300 -10.799771 -10.799771 -10.761296 -124096.28 124096.28
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10 297.05593 -10.799394 -10.799394 -10.761296 -124021.81 124021.81
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20 293.90126 -10.798989 -10.798989 -10.761296 -123931.98 123931.98
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30 290.75573 -10.798586 -10.798586 -10.761296 -123830.65 123830.65
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40 287.87299 -10.798216 -10.798216 -10.761296 -123723.2 123723.2
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50 285.52822 -10.797915 -10.797915 -10.761296 -123616.33 123616.33
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60 283.89424 -10.806252 -10.806252 -10.769843 -123186.35 123186.35
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70 283.0133 -10.814468 -10.814468 -10.778171 -122622.74 122622.74
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80 283.82159 -10.850734 -10.850734 -10.814333 -121100.05 121100.05
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90 285.70388 -10.87694 -10.87694 -10.840299 -119481.05 119481.05
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100 289.39 -10.889368 -10.889368 -10.852253 -118417.49 118417.49
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Loop time of 5.22636 on 1 procs for 100 steps with 128 atoms
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Performance: 0.827 ns/day, 29.035 hours/ns, 19.134 timesteps/s, 2.449 katom-step/s
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99.7% 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 | 5.2238 | 5.2238 | 5.2238 | 0.0 | 99.95
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00091245 | 0.00091245 | 0.00091245 | 0.0 | 0.02
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Output | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.02
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Modify | 0.00019072 | 0.00019072 | 0.00019072 | 0.0 | 0.00
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Other | | 0.0003712 | | | 0.01
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Nlocal: 128 ave 128 max 128 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2203 ave 2203 max 2203 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 36096 ave 36096 max 36096 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 36096
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Ave neighs/atom = 282
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:06
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