123 lines
5.5 KiB
Groff
123 lines
5.5 KiB
Groff
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-125-g095d33dafb)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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atom_style atomic
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units metal
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boundary p p p
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atom_modify sort 0 0.0
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lattice sc 1.0
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Lattice spacing in x,y,z = 1 1 1
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region box block 0 10 0 10 0 10
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create_box 1 box
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Created orthogonal box = (0 0 0) to (10 10 10)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 region box
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Created 1000 atoms
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using lattice units in orthogonal box = (0 0 0) to (10 10 10)
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create_atoms CPU = 0.000 seconds
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variable l equal 47.6
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change_box all x final 0 $l y final 0 $l z final 0 $l remap
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change_box all x final 0 47.6 y final 0 $l z final 0 $l remap
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change_box all x final 0 47.6 y final 0 47.6 z final 0 $l remap
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change_box all x final 0 47.6 y final 0 47.6 z final 0 47.6 remap
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Changing box ...
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orthogonal box = (0 0 0) to (47.6 10 10)
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orthogonal box = (0 0 0) to (47.6 47.6 10)
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orthogonal box = (0 0 0) to (47.6 47.6 47.6)
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region world block INF INF INF INF INF INF
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### interactions
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pair_style hybrid/overlay pace table linear 10000
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ACE version: 2023.11.25
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Recursive evaluator is used
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pair_coeff * * pace potential_files/c_ace.yace C
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Loading potential_files/c_ace.yace
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Total number of basis functions
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C: 20 (r=1) 455 (r>1)
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Mapping LAMMPS atom type #1(C) -> ACE species type #0
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pair_coeff * * table potential_files/d2.table D2 9.0
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Reading pair table potential file potential_files/d2.table with DATE: 2021-12-16
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WARNING: 8063 of 20000 force values in table D2 are inconsistent with -dE/dr.
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WARNING: Should only be flagged at inflection points (src/pair_table.cpp:466)
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WARNING: 2386 of 20000 distance values in table 1e-06 with relative error
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WARNING: over D2 to re-computed values (src/pair_table.cpp:474)
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mass 1 12.011000
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velocity all create 200 1234
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compute c1 all pair pace
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compute c2 all pair table
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# calculate the e/atom for each pair style individually
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variable dUpace equal c_c1/atoms
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variable dUd2 equal c_c2/atoms
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### run
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timestep 0.001
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fix 1 all nvt temp 200.0 200.0 0.01
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thermo_style custom step temp pe press etotal v_dUpace v_dUd2
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thermo 10
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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 = 11
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ghost atom cutoff = 11
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binsize = 5.5, bins = 9 9 9
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair pace, perpetual
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attributes: full, newton on, cut 7.5
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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 table, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.735 | 3.735 | 3.735 Mbytes
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Step Temp PotEng Press TotEng v_dUpace v_dUd2
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0 200 -262.26589 -9971.6713 -236.43971 -0.2577066 -0.0045592958
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10 198.01563 -261.95164 -9936.5218 -236.38171 -0.25738489 -0.004566747
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20 199.80384 -261.06484 -9826.0969 -235.26399 -0.25647577 -0.0045890709
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30 200.79867 -259.7549 -9655.8924 -233.82559 -0.25512792 -0.0046269853
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40 194.7303 -258.36397 -9450.9508 -233.21827 -0.25368377 -0.004680203
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50 197.08802 -257.40377 -9200.5727 -231.95362 -0.25265301 -0.0047507608
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60 204.21755 -257.66495 -8919.2309 -231.29416 -0.25282305 -0.0048419012
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70 216.81983 -260.19034 -8702.5441 -232.19221 -0.25523198 -0.0049583602
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80 242.71952 -266.40641 -8617.9868 -235.06383 -0.26129243 -0.0051139831
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90 294.45869 -279.46195 -8724.2954 -241.43824 -0.27411961 -0.0053423377
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100 400.44323 -307.29577 -9070.6387 -255.58618 -0.30165815 -0.0056376175
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Loop time of 2.66184 on 1 procs for 100 steps with 1000 atoms
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Performance: 3.246 ns/day, 7.394 hours/ns, 37.568 timesteps/s, 37.568 katom-step/s
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99.6% 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 | 2.6584 | 2.6584 | 2.6584 | 0.0 | 99.87
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Neigh | 0.0012861 | 0.0012861 | 0.0012861 | 0.0 | 0.05
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Comm | 0.00064617 | 0.00064617 | 0.00064617 | 0.0 | 0.02
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Output | 0.00024173 | 0.00024173 | 0.00024173 | 0.0 | 0.01
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Modify | 0.00099328 | 0.00099328 | 0.00099328 | 0.0 | 0.04
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Other | | 0.0002431 | | | 0.01
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Nlocal: 1000 ave 1000 max 1000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2375 ave 2375 max 2375 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 26027 ave 26027 max 26027 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 17736 ave 17736 max 17736 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 26027
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Ave neighs/atom = 26.027
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:02
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