updated log files from the latested run
This commit is contained in:
macstein
@ -23,7 +23,3 @@ velocity all create 300.0 4928459 loop geom
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fix 1 all nve
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run 3
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variable emin equal $e
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variable EperAtom equal (${emin}/${N})
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print "Total energy (eV/atom) = ${EperAtom} "
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133
examples/mliap/log.14Jun21.mliap.nn.Cu.g++.1
Normal file
133
examples/mliap/log.14Jun21.mliap.nn.Cu.g++.1
Normal file
@ -0,0 +1,133 @@
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LAMMPS (27 May 2021)
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# Demonstrate MLIAP interface to SNAP nn Cu 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 3.621262
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units metal
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# generate the box and atom positions using a FCC 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 fcc $a
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lattice fcc 3.621262
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Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620
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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 = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048)
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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 256 atoms
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create_atoms CPU = 0.000 seconds
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mass 1 63.546
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# choose potential
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pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor
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Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03
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Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03
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SNAP keyword rcutfac 5.0
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SNAP keyword twojmax 6
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SNAP keyword nelems 1
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SNAP keyword elems Cu
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SNAP keyword radelems 0.5
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SNAP keyword welems 1.0
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SNAP keyword rfac0 0.99363
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SNAP keyword rmin0 0
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SNAP keyword bzeroflag 0
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SNAP keyword switchflag 1
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pair_coeff * * Cu
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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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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 = 6
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ghost atom cutoff = 6
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binsize = 3, bins = 5 5 5
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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) = 31.17 | 31.17 | 31.17 Mbytes
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Step Temp E_pair c_energy TotEng Press v_press
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0 300 -4.0935581 -4.0935581 -4.0549315 -2916.7505 2916.7505
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10 294.11049 -4.0927998 -4.0927998 -4.0549315 -2654.7826 2654.7826
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20 276.89115 -4.0905826 -4.0905826 -4.0549314 -1879.2872 1879.2872
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30 249.71134 -4.0870829 -4.0870829 -4.0549312 -627.47006 627.47006
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40 214.92415 -4.0826036 -4.0826036 -4.054931 995.44801 -995.44801
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50 175.86879 -4.0775747 -4.0775747 -4.0549307 2811.6019 -2811.6019
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60 136.62706 -4.0725218 -4.0725218 -4.0549303 4640.4144 -4640.4144
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70 101.48566 -4.0679968 -4.0679968 -4.05493 6313.5871 -6313.5871
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80 74.248664 -4.0644897 -4.0644897 -4.0549298 7644.1364 -7644.1364
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90 57.500423 -4.0623332 -4.0623332 -4.0549297 8514.2222 -8514.2222
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100 52.104609 -4.0616385 -4.0616385 -4.0549298 8870.8923 -8870.8923
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Loop time of 4.77867 on 1 procs for 100 steps with 256 atoms
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Performance: 0.904 ns/day, 26.548 hours/ns, 20.926 timesteps/s
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100.0% CPU use with 1 MPI tasks x no 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 | 4.7771 | 4.7771 | 4.7771 | 0.0 | 99.97
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01
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Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.01
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Modify | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00
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Other | | 0.0002317 | | | 0.00
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Nlocal: 256.000 ave 256 max 256 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1431.00 ave 1431 max 1431 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 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: 19968.0 ave 19968 max 19968 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 19968
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Ave neighs/atom = 78.000000
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:04
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133
examples/mliap/log.14Jun21.mliap.nn.Cu.g++.4
Normal file
133
examples/mliap/log.14Jun21.mliap.nn.Cu.g++.4
Normal file
@ -0,0 +1,133 @@
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LAMMPS (27 May 2021)
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# Demonstrate MLIAP interface to SNAP nn Cu 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 3.621262
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units metal
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# generate the box and atom positions using a FCC 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 fcc $a
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lattice fcc 3.621262
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Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620
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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 = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048)
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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 256 atoms
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create_atoms CPU = 0.000 seconds
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mass 1 63.546
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# choose potential
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pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor
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Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03
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Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03
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SNAP keyword rcutfac 5.0
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SNAP keyword twojmax 6
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SNAP keyword nelems 1
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SNAP keyword elems Cu
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SNAP keyword radelems 0.5
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SNAP keyword welems 1.0
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SNAP keyword rfac0 0.99363
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SNAP keyword rmin0 0
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SNAP keyword bzeroflag 0
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SNAP keyword switchflag 1
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pair_coeff * * Cu
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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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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 = 6
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ghost atom cutoff = 6
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binsize = 3, bins = 5 5 5
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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) = 30.85 | 30.85 | 30.85 Mbytes
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Step Temp E_pair c_energy TotEng Press v_press
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0 300 -4.0935581 -4.0935581 -4.0549315 -2916.7505 2916.7505
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10 294.11049 -4.0927998 -4.0927998 -4.0549315 -2654.7826 2654.7826
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20 276.89115 -4.0905826 -4.0905826 -4.0549314 -1879.2872 1879.2872
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30 249.71134 -4.0870829 -4.0870829 -4.0549312 -627.47006 627.47006
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40 214.92415 -4.0826036 -4.0826036 -4.054931 995.44801 -995.44801
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||||
50 175.86879 -4.0775747 -4.0775747 -4.0549307 2811.6019 -2811.6019
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||||
60 136.62706 -4.0725218 -4.0725218 -4.0549303 4640.4144 -4640.4144
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||||
70 101.48566 -4.0679968 -4.0679968 -4.05493 6313.5871 -6313.5871
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||||
80 74.248664 -4.0644897 -4.0644897 -4.0549298 7644.1364 -7644.1364
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||||
90 57.500423 -4.0623332 -4.0623332 -4.0549297 8514.2222 -8514.2222
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100 52.104609 -4.0616385 -4.0616385 -4.0549298 8870.8923 -8870.8923
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Loop time of 1.25021 on 4 procs for 100 steps with 256 atoms
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Performance: 3.455 ns/day, 6.946 hours/ns, 79.987 timesteps/s
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100.0% CPU use with 4 MPI tasks x no 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 | 1.2256 | 1.2347 | 1.2415 | 0.5 | 98.76
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0074687 | 0.014311 | 0.023481 | 4.8 | 1.14
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Output | 0.00060678 | 0.00062859 | 0.00066781 | 0.0 | 0.05
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Modify | 8.7976e-05 | 9.7811e-05 | 0.00010943 | 0.0 | 0.01
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Other | | 0.0004484 | | | 0.04
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Nlocal: 64.0000 ave 64 max 64 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 843.000 ave 843 max 843 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 4992.00 ave 4992 max 4992 min
|
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Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
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Total # of neighbors = 19968
|
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Ave neighs/atom = 78.000000
|
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Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
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Total wall time: 0:00:01
|
||||
156
examples/mliap/log.14Jun21.mliap.nn.Ta06A.g++.1
Normal file
156
examples/mliap/log.14Jun21.mliap.nn.Ta06A.g++.1
Normal file
@ -0,0 +1,156 @@
|
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LAMMPS (27 May 2021)
|
||||
# Demonstrate MLIAP interface to linear SNAP potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
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variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
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Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
|
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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}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
# choose potential
|
||||
|
||||
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
|
||||
# Assumes 1 LAMMPS atom type
|
||||
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz equal 73
|
||||
|
||||
# Specify hybrid with SNAP, ZBL
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
|
||||
pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
|
||||
pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
|
||||
Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03
|
||||
Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
|
||||
SNAP keyword rcutfac 4.67637
|
||||
SNAP keyword twojmax 6
|
||||
SNAP keyword nelems 1
|
||||
SNAP keyword elems Ta
|
||||
SNAP keyword radelems 0.5
|
||||
SNAP keyword welems 1
|
||||
SNAP keyword rfac0 0.99363
|
||||
SNAP keyword rmin0 0
|
||||
SNAP keyword bzeroflag 0
|
||||
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
||||
pair_coeff 1 1 zbl 73 ${zblz}
|
||||
pair_coeff 1 1 zbl 73 73
|
||||
pair_coeff * * mliap Ta
|
||||
|
||||
|
||||
# Setup output
|
||||
|
||||
compute eatom all pe/atom
|
||||
compute energy all reduce sum c_eatom
|
||||
|
||||
compute satom all stress/atom NULL
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp epair c_energy etotal press v_press
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.8
|
||||
ghost atom cutoff = 5.8
|
||||
binsize = 2.9, bins = 5 5 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair mliap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes
|
||||
Step Temp E_pair c_energy TotEng Press v_press
|
||||
0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661
|
||||
10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796
|
||||
20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527
|
||||
30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131
|
||||
40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684
|
||||
50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899
|
||||
60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757
|
||||
70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351
|
||||
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 1.46158 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 2.956 ns/day, 8.120 hours/ns, 68.419 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 99.94
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02
|
||||
Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.02
|
||||
Modify | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01
|
||||
Other | | 0.0001502 | | | 0.01
|
||||
|
||||
Nlocal: 128.000 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 727.000 ave 727 max 727 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3712.00 ave 3712 max 3712 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 7424.00 ave 7424 max 7424 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:01
|
||||
156
examples/mliap/log.14Jun21.mliap.nn.Ta06A.g++.4
Normal file
156
examples/mliap/log.14Jun21.mliap.nn.Ta06A.g++.4
Normal file
@ -0,0 +1,156 @@
|
||||
LAMMPS (27 May 2021)
|
||||
# Demonstrate MLIAP interface to linear SNAP potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
create_atoms CPU = 0.001 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
# choose potential
|
||||
|
||||
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
|
||||
# Assumes 1 LAMMPS atom type
|
||||
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz equal 73
|
||||
|
||||
# Specify hybrid with SNAP, ZBL
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
|
||||
pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
|
||||
pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
|
||||
Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03
|
||||
Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
|
||||
SNAP keyword rcutfac 4.67637
|
||||
SNAP keyword twojmax 6
|
||||
SNAP keyword nelems 1
|
||||
SNAP keyword elems Ta
|
||||
SNAP keyword radelems 0.5
|
||||
SNAP keyword welems 1
|
||||
SNAP keyword rfac0 0.99363
|
||||
SNAP keyword rmin0 0
|
||||
SNAP keyword bzeroflag 0
|
||||
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
||||
pair_coeff 1 1 zbl 73 ${zblz}
|
||||
pair_coeff 1 1 zbl 73 73
|
||||
pair_coeff * * mliap Ta
|
||||
|
||||
|
||||
# Setup output
|
||||
|
||||
compute eatom all pe/atom
|
||||
compute energy all reduce sum c_eatom
|
||||
|
||||
compute satom all stress/atom NULL
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp epair c_energy etotal press v_press
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.8
|
||||
ghost atom cutoff = 5.8
|
||||
binsize = 2.9, bins = 5 5 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair mliap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 18.06 | 18.06 | 18.06 Mbytes
|
||||
Step Temp E_pair c_energy TotEng Press v_press
|
||||
0 300 -11.85157 -11.85157 -11.813095 2717.1661 -2717.1661
|
||||
10 296.01467 -11.851059 -11.851059 -11.813095 2697.4796 -2697.4796
|
||||
20 284.53666 -11.849587 -11.849587 -11.813095 2289.1527 -2289.1527
|
||||
30 266.51577 -11.847275 -11.847275 -11.813095 1851.7131 -1851.7131
|
||||
40 243.05007 -11.844266 -11.844266 -11.813095 1570.684 -1570.684
|
||||
50 215.51032 -11.840734 -11.840734 -11.813094 1468.1899 -1468.1899
|
||||
60 185.48331 -11.836883 -11.836883 -11.813094 1524.8757 -1524.8757
|
||||
70 154.6736 -11.832931 -11.832931 -11.813094 1698.3351 -1698.3351
|
||||
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 0.466162 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 9.267 ns/day, 2.590 hours/ns, 214.518 timesteps/s
|
||||
99.5% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.36478 | 0.41101 | 0.45575 | 6.9 | 88.17
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0095217 | 0.054209 | 0.10046 | 19.0 | 11.63
|
||||
Output | 0.00042248 | 0.00045168 | 0.00051188 | 0.0 | 0.10
|
||||
Modify | 5.4359e-05 | 6.0737e-05 | 6.5088e-05 | 0.0 | 0.01
|
||||
Other | | 0.0004352 | | | 0.09
|
||||
|
||||
Nlocal: 32.0000 ave 32 max 32 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 431.000 ave 431 max 431 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 928.000 ave 928 max 928 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1856.00 ave 1856 max 1856 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:00
|
||||
88
examples/mliap/log.14Jun21.mliap.so3.Ni_Mo.g++.1
Normal file
88
examples/mliap/log.14Jun21.mliap.so3.Ni_Mo.g++.1
Normal file
@ -0,0 +1,88 @@
|
||||
LAMMPS (27 May 2021)
|
||||
# ---------- Initialize Simulation ---------------------
|
||||
clear
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
read_data Ni_Mo.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7209005 5.7209005 3.5556620)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
10 atoms
|
||||
read_data CPU = 0.000 seconds
|
||||
|
||||
#change_box all x scale 0.9 y scale 0.9 z scale 0.9
|
||||
|
||||
pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor
|
||||
Reading potential file Ni_Mo.mliap.descriptor with DATE: 2014-09-05
|
||||
SO3 keyword rcutfac 4.1
|
||||
SO3 keyword nmax 3
|
||||
SO3 keyword lmax 2
|
||||
SO3 keyword alpha 2.0
|
||||
SO3 keyword nelems 2
|
||||
SO3 keyword elems Mo
|
||||
SO3 keyword radelems 0.5
|
||||
SO3 keyword welems 42
|
||||
pair_coeff * * Mo Ni
|
||||
|
||||
variable e equal pe
|
||||
variable N equal count(all)
|
||||
|
||||
thermo_style custom pe pxx pyy pzz pxy pxz pyz
|
||||
thermo 1
|
||||
|
||||
# dump 1 all custom 1 dump.myforce.* id type fx fy fz
|
||||
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
|
||||
run 3
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.1
|
||||
ghost atom cutoff = 6.1
|
||||
binsize = 3.05, bins = 2 2 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mliap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 17.22 | 17.22 | 17.22 Mbytes
|
||||
PotEng Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
-60.509577 -38.702887 -342.91582 1831.0743 -819.59439 427.87407 446.40498
|
||||
-60.509344 -29.050171 -342.67124 1839.4215 -832.92479 439.72661 448.55829
|
||||
-60.509056 -9.4119072 -335.83361 1856.2802 -846.04664 451.4663 450.35456
|
||||
-60.508714 20.205972 -322.43019 1881.6 -858.97774 463.10122 451.79916
|
||||
Loop time of 0.00634885 on 1 procs for 3 steps with 10 atoms
|
||||
|
||||
Performance: 40.826 ns/day, 0.588 hours/ns, 472.527 timesteps/s
|
||||
78.5% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0063019 | 0.0063019 | 0.0063019 | 0.0 | 99.26
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.12
|
||||
Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.54
|
||||
Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.03
|
||||
Other | | 3.099e-06 | | | 0.05
|
||||
|
||||
Nlocal: 10.0000 ave 10 max 10 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 423.000 ave 423 max 423 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 780.000 ave 780 max 780 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 780
|
||||
Ave neighs/atom = 78.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
88
examples/mliap/log.14Jun21.mliap.so3.Ni_Mo.g++.4
Normal file
88
examples/mliap/log.14Jun21.mliap.so3.Ni_Mo.g++.4
Normal file
@ -0,0 +1,88 @@
|
||||
LAMMPS (27 May 2021)
|
||||
# ---------- Initialize Simulation ---------------------
|
||||
clear
|
||||
units metal
|
||||
dimension 3
|
||||
boundary p p p
|
||||
atom_style atomic
|
||||
read_data Ni_Mo.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.7209005 5.7209005 3.5556620)
|
||||
2 by 2 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
10 atoms
|
||||
read_data CPU = 0.000 seconds
|
||||
|
||||
#change_box all x scale 0.9 y scale 0.9 z scale 0.9
|
||||
|
||||
pair_style mliap model linear Ni_Mo.mliap.model descriptor so3 Ni_Mo.mliap.descriptor
|
||||
Reading potential file Ni_Mo.mliap.descriptor with DATE: 2014-09-05
|
||||
SO3 keyword rcutfac 4.1
|
||||
SO3 keyword nmax 3
|
||||
SO3 keyword lmax 2
|
||||
SO3 keyword alpha 2.0
|
||||
SO3 keyword nelems 2
|
||||
SO3 keyword elems Mo
|
||||
SO3 keyword radelems 0.5
|
||||
SO3 keyword welems 42
|
||||
pair_coeff * * Mo Ni
|
||||
|
||||
variable e equal pe
|
||||
variable N equal count(all)
|
||||
|
||||
thermo_style custom pe pxx pyy pzz pxy pxz pyz
|
||||
thermo 1
|
||||
|
||||
# dump 1 all custom 1 dump.myforce.* id type fx fy fz
|
||||
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
|
||||
run 3
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 10 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6.1
|
||||
ghost atom cutoff = 6.1
|
||||
binsize = 3.05, bins = 2 2 2
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mliap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes
|
||||
PotEng Pxx Pyy Pzz Pxy Pxz Pyz
|
||||
-60.509577 -38.702887 -342.91582 1831.0743 -819.59439 427.87407 446.40498
|
||||
-60.509344 -29.050171 -342.67124 1839.4215 -832.92479 439.72661 448.55829
|
||||
-60.509056 -9.4119072 -335.83361 1856.2802 -846.04664 451.4663 450.35456
|
||||
-60.508714 20.205972 -322.43019 1881.6 -858.97774 463.10122 451.79916
|
||||
Loop time of 0.00191921 on 4 procs for 3 steps with 10 atoms
|
||||
|
||||
Performance: 135.056 ns/day, 0.178 hours/ns, 1563.143 timesteps/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.0012183 | 0.0015162 | 0.0018141 | 0.8 | 79.00
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 5.3883e-05 | 0.00035822 | 0.00065947 | 0.0 | 18.67
|
||||
Output | 3.4094e-05 | 3.8326e-05 | 4.6492e-05 | 0.0 | 2.00
|
||||
Modify | 9.5367e-07 | 1.1325e-06 | 1.4305e-06 | 0.0 | 0.06
|
||||
Other | | 5.305e-06 | | | 0.28
|
||||
|
||||
Nlocal: 2.50000 ave 3 max 2 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Nghost: 303.500 ave 304 max 303 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 195.000 ave 234 max 156 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
||||
|
||||
Total # of neighbors = 780
|
||||
Ave neighs/atom = 78.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
124
examples/mliap/log.14Jun21.mliap.so3.nn.Si.g++.1
Normal file
124
examples/mliap/log.14Jun21.mliap.so3.nn.Si.g++.1
Normal file
@ -0,0 +1,124 @@
|
||||
LAMMPS (27 May 2021)
|
||||
# Run NPT MD simulation for Si at 500 K.
|
||||
variable nsteps index 100 #0
|
||||
|
||||
# NOTE: These are not intended to represent real materials
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
#read_data Si.data
|
||||
lattice diamond 5.43
|
||||
Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000
|
||||
region box block 0 2 0 2 0 2
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (10.860000 10.860000 10.860000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 64 atoms
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 29.0
|
||||
|
||||
# temperature
|
||||
variable t equal 500.
|
||||
|
||||
|
||||
# Potential
|
||||
#pair_style mliap model nn Si-snap/NN_weights.txt descriptor sna Si-snap/DescriptorParam.txt
|
||||
pair_style mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
|
||||
SO3 keyword rcutfac 5.0
|
||||
SO3 keyword nmax 3
|
||||
SO3 keyword lmax 4
|
||||
SO3 keyword alpha 2.0
|
||||
SO3 keyword nelems 1
|
||||
SO3 keyword elems Si
|
||||
SO3 keyword radelems 0.5
|
||||
SO3 keyword welems 14
|
||||
pair_coeff * * Si Si
|
||||
|
||||
# Set-up output
|
||||
|
||||
compute eatom all pe/atom
|
||||
compute energy all reduce sum c_eatom
|
||||
|
||||
compute satom all stress/atom NULL
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp epair c_energy etotal press v_press
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create $t 5287287 loop geom
|
||||
velocity all create 500 5287287 loop geom
|
||||
fix 1 all npt temp ${t} ${t} 0.2 iso 0.0 0.0 2
|
||||
fix 1 all npt temp 500 ${t} 0.2 iso 0.0 0.0 2
|
||||
fix 1 all npt temp 500 500 0.2 iso 0.0 0.0 2
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mliap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 298.3 | 298.3 | 298.3 Mbytes
|
||||
Step Temp E_pair c_energy TotEng Press v_press
|
||||
0 500 -3.8376374 -3.8376374 -3.7740172 -7295.2456 7295.2456
|
||||
10 489.81 -3.8363423 -3.8363423 -3.7740187 -6964.5624 6964.5624
|
||||
20 460.24523 -3.8325828 -3.8325828 -3.774021 -6014.7165 6014.7165
|
||||
30 414.4367 -3.826752 -3.826752 -3.7740189 -4572.0641 4572.0641
|
||||
40 358.34511 -3.8196022 -3.8196022 -3.7740062 -2849.9177 2849.9177
|
||||
50 300.80447 -3.8122536 -3.8122536 -3.7739791 -1128.7008 1128.7008
|
||||
60 251.6276 -3.8059543 -3.8059543 -3.7739371 306.20639 -306.20639
|
||||
70 218.02888 -3.8016236 -3.8016236 -3.7738815 1253.4391 -1253.4391
|
||||
80 201.70095 -3.7994767 -3.7994767 -3.7738122 1661.6675 -1661.6675
|
||||
90 198.91416 -3.7990366 -3.7990366 -3.7737266 1628.78 -1628.78
|
||||
100 203.36197 -3.799497 -3.799497 -3.7736212 1338.0458 -1338.0458
|
||||
Loop time of 3.39264 on 1 procs for 100 steps with 64 atoms
|
||||
|
||||
Performance: 1.273 ns/day, 18.848 hours/ns, 29.476 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.391 | 3.391 | 3.391 | 0.0 | 99.95
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01
|
||||
Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01
|
||||
Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.02
|
||||
Other | | 0.0002153 | | | 0.01
|
||||
|
||||
Nlocal: 64.0000 ave 64 max 64 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 557.000 ave 557 max 557 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 2944.00 ave 2944 max 2944 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2944
|
||||
Ave neighs/atom = 46.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:03
|
||||
124
examples/mliap/log.14Jun21.mliap.so3.nn.Si.g++.4
Normal file
124
examples/mliap/log.14Jun21.mliap.so3.nn.Si.g++.4
Normal file
@ -0,0 +1,124 @@
|
||||
LAMMPS (27 May 2021)
|
||||
# Run NPT MD simulation for Si at 500 K.
|
||||
variable nsteps index 100 #0
|
||||
|
||||
# NOTE: These are not intended to represent real materials
|
||||
|
||||
units metal
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
boundary p p p
|
||||
atom_modify sort 0 0.0
|
||||
|
||||
#read_data Si.data
|
||||
lattice diamond 5.43
|
||||
Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000
|
||||
region box block 0 2 0 2 0 2
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (10.860000 10.860000 10.860000)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 64 atoms
|
||||
create_atoms CPU = 0.000 seconds
|
||||
mass 1 29.0
|
||||
|
||||
# temperature
|
||||
variable t equal 500.
|
||||
|
||||
|
||||
# Potential
|
||||
#pair_style mliap model nn Si-snap/NN_weights.txt descriptor sna Si-snap/DescriptorParam.txt
|
||||
pair_style mliap model nn Si.nn.mliap.model descriptor so3 Si.nn.mliap.descriptor
|
||||
SO3 keyword rcutfac 5.0
|
||||
SO3 keyword nmax 3
|
||||
SO3 keyword lmax 4
|
||||
SO3 keyword alpha 2.0
|
||||
SO3 keyword nelems 1
|
||||
SO3 keyword elems Si
|
||||
SO3 keyword radelems 0.5
|
||||
SO3 keyword welems 14
|
||||
pair_coeff * * Si Si
|
||||
|
||||
# Set-up output
|
||||
|
||||
compute eatom all pe/atom
|
||||
compute energy all reduce sum c_eatom
|
||||
|
||||
compute satom all stress/atom NULL
|
||||
compute str all reduce sum c_satom[1] c_satom[2] c_satom[3]
|
||||
variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
|
||||
|
||||
thermo_style custom step temp epair c_energy etotal press v_press
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create $t 5287287 loop geom
|
||||
velocity all create 500 5287287 loop geom
|
||||
fix 1 all npt temp ${t} ${t} 0.2 iso 0.0 0.0 2
|
||||
fix 1 all npt temp 500 ${t} 0.2 iso 0.0 0.0 2
|
||||
fix 1 all npt temp 500 500 0.2 iso 0.0 0.0 2
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 4 4 4
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mliap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 298.2 | 298.2 | 298.2 Mbytes
|
||||
Step Temp E_pair c_energy TotEng Press v_press
|
||||
0 500 -3.8376374 -3.8376374 -3.7740172 -7295.2456 7295.2456
|
||||
10 489.81 -3.8363423 -3.8363423 -3.7740187 -6964.5624 6964.5624
|
||||
20 460.24523 -3.8325828 -3.8325828 -3.774021 -6014.7165 6014.7165
|
||||
30 414.4367 -3.826752 -3.826752 -3.7740189 -4572.0641 4572.0641
|
||||
40 358.34511 -3.8196022 -3.8196022 -3.7740062 -2849.9177 2849.9177
|
||||
50 300.80447 -3.8122536 -3.8122536 -3.7739791 -1128.7008 1128.7008
|
||||
60 251.6276 -3.8059543 -3.8059543 -3.7739371 306.20639 -306.20639
|
||||
70 218.02888 -3.8016236 -3.8016236 -3.7738815 1253.4391 -1253.4391
|
||||
80 201.70095 -3.7994767 -3.7994767 -3.7738122 1661.6675 -1661.6675
|
||||
90 198.91416 -3.7990366 -3.7990366 -3.7737266 1628.78 -1628.78
|
||||
100 203.36197 -3.799497 -3.799497 -3.7736212 1338.0458 -1338.0458
|
||||
Loop time of 1.06231 on 4 procs for 100 steps with 64 atoms
|
||||
|
||||
Performance: 4.067 ns/day, 5.902 hours/ns, 94.135 timesteps/s
|
||||
95.4% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.97395 | 1.0072 | 1.048 | 2.7 | 94.81
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.012069 | 0.052803 | 0.086037 | 12.0 | 4.97
|
||||
Output | 0.00052595 | 0.0005523 | 0.00062776 | 0.0 | 0.05
|
||||
Modify | 0.0014014 | 0.001442 | 0.0014772 | 0.1 | 0.14
|
||||
Other | | 0.0003045 | | | 0.03
|
||||
|
||||
Nlocal: 16.0000 ave 16 max 16 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 349.000 ave 349 max 349 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 736.000 ave 736 max 736 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 2944
|
||||
Ave neighs/atom = 46.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
Reference in New Issue
Block a user