127 lines
5.0 KiB
Groff
127 lines
5.0 KiB
Groff
LAMMPS (7 Feb 2024 - Development - patch_7Feb2024_update1-182-g93942f2013-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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# Test of MEAM potential for HGa
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# ------------------------ INITIALIZATION ----------------------------
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units metal
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dimension 3
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boundary p p p
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atom_style atomic
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variable latparam equal 4.646
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variable ncell equal 3
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# ----------------------- ATOM DEFINITION ----------------------------
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region box block -4 4 -4 4 -4 4
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create_box 2 box
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Created orthogonal box = (-4 -4 -4) to (4 4 4)
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1 by 1 by 1 MPI processor grid
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#
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include potential.mod
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# NOTE: This script can be modified for different pair styles
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# See in.elastic for more info.
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variable Pu string H
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print "potential chosen ${Pu}"
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potential chosen H
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# Choose potential
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pair_style meam/ms
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print "we just executed"
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we just executed
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pair_coeff * * library.msmeam ${Pu} Ga4 HGa.msmeam ${Pu} Ga4
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pair_coeff * * library.msmeam H Ga4 HGa.msmeam ${Pu} Ga4
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pair_coeff * * library.msmeam H Ga4 HGa.msmeam H Ga4
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Reading MEAM library file library.msmeam with DATE: 2018-09-22
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# Setup neighbor style
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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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# Setup minimization style
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variable dmax equal 1.0e-2
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min_style cg
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min_modify dmax ${dmax} line quadratic
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min_modify dmax 0.01 line quadratic
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compute eng all pe/atom
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compute eatoms all reduce sum c_eng
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# Setup output
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thermo 100
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thermo_style custom step temp etotal press pxx pyy pzz pxy pxz pyz lx ly lz vol c_eatoms
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thermo_modify norm yes
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create_atoms 1 single 0 0 0 units box
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Created 1 atoms
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using box units in orthogonal box = (-4 -4 -4) to (4 4 4)
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create_atoms CPU = 0.000 seconds
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create_atoms 2 single 2.2 0 0 units box
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Created 1 atoms
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using box units in orthogonal box = (-4 -4 -4) to (4 4 4)
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create_atoms CPU = 0.000 seconds
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create_atoms 2 single 0.3 2.3 0 units box
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Created 1 atoms
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using box units in orthogonal box = (-4 -4 -4) to (4 4 4)
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create_atoms CPU = 0.000 seconds
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# ---------- Define Settings ---------------------
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variable teng equal "c_eatoms"
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compute pot_energy all pe/atom
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compute stress all stress/atom NULL
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# dump 1 all custom 1 dump.msmeam id x y z fx fy fz c_pot_energy c_stress[1] c_stress[2] c_stress[3] c_stress[4] c_stress[5] c_stress[6]
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run 1
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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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 = 6.9
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ghost atom cutoff = 6.9
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binsize = 3.45, bins = 3 3 3
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair meam/ms, 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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(2) pair meam/ms, perpetual, half/full from (1)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 8.587 | 8.587 | 8.587 Mbytes
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Step Temp TotEng Press Pxx Pyy Pzz Pxy Pxz Pyz Lx Ly Lz Volume c_eatoms
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0 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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1 0 15.433079 491354.7 838670.96 635393.15 0 80195.797 0 0 8 8 8 512 15.433079
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Loop time of 4.4446e-05 on 1 procs for 1 steps with 3 atoms
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Performance: 1943.932 ns/day, 0.012 hours/ns, 22499.213 timesteps/s, 67.498 katom-step/s
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31.5% 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 | 2.9908e-05 | 2.9908e-05 | 2.9908e-05 | 0.0 | 67.29
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 1.033e-06 | 1.033e-06 | 1.033e-06 | 0.0 | 2.32
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Output | 9.347e-06 | 9.347e-06 | 9.347e-06 | 0.0 | 21.03
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Modify | 2.02e-07 | 2.02e-07 | 2.02e-07 | 0.0 | 0.45
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Other | | 3.956e-06 | | | 8.90
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Nlocal: 3 ave 3 max 3 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 78 ave 78 max 78 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7 ave 7 max 7 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 14 ave 14 max 14 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14
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Ave neighs/atom = 4.6666667
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Neighbor list builds = 0
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Dangerous builds = 0
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#write_data data.msmeam
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print "All done!"
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All done!
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Total wall time: 0:00:00
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