118 lines
5.2 KiB
Groff
118 lines
5.2 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 2 by 2 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 dispersion/d3 bj pbe 16.0 16.0
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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 * * dispersion/d3 C
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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 dispersion/d3
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# calculate the e/atom for each pair style individually
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variable Upace equal c_c1/atoms
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variable Ud3 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_Upace v_Ud3
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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 = 18
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ghost atom cutoff = 18
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binsize = 9, bins = 6 6 6
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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 dispersion/d3, 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) = 3.732 | 3.732 | 3.732 Mbytes
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Step Temp PotEng Press TotEng v_Upace v_Ud3
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0 200 -269.22784 -10163.81 -243.40166 -0.2577066 -0.011521241
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10 198.04813 -268.91867 -10126.59 -243.34454 -0.25738301 -0.011535654
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20 199.86491 -268.04994 -10010.421 -242.24121 -0.25647167 -0.011578276
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30 201.18317 -266.78129 -9831.2837 -240.80233 -0.25513213 -0.011649162
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40 195.35281 -265.47802 -9616.0833 -240.25194 -0.2537296 -0.011748422
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50 198.56247 -264.69401 -9354.3017 -239.05347 -0.25281709 -0.011876925
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60 207.17238 -265.30194 -9065.1196 -238.54959 -0.25326251 -0.012039431
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70 221.05245 -268.44583 -8856.3622 -239.90114 -0.25620278 -0.012243053
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80 252.00942 -275.82142 -8789.4126 -243.27922 -0.26332044 -0.012500977
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90 311.21153 -291.09334 -8935.4036 -250.90632 -0.27825852 -0.012834817
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100 431.24438 -323.45003 -9344.1963 -267.76306 -0.31019084 -0.013259185
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Loop time of 1.20684 on 4 procs for 100 steps with 1000 atoms
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Performance: 7.159 ns/day, 3.352 hours/ns, 82.861 timesteps/s, 82.861 katom-step/s
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99.4% 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 | 1.2007 | 1.2019 | 1.2029 | 0.1 | 99.60
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Neigh | 0.00060541 | 0.00062493 | 0.00064411 | 0.0 | 0.05
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Comm | 0.0024344 | 0.0033552 | 0.0045996 | 1.4 | 0.28
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Output | 0.00016956 | 0.00017999 | 0.00021054 | 0.0 | 0.01
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Modify | 0.00046946 | 0.00048235 | 0.00049796 | 0.0 | 0.04
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Other | | 0.0002449 | | | 0.02
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Nlocal: 250 ave 261 max 246 min
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Histogram: 3 0 0 0 0 0 0 0 0 1
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Nghost: 2198 ave 2202 max 2187 min
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Histogram: 1 0 0 0 0 0 0 0 0 3
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Neighs: 29023.2 ave 29681 max 27646 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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FullNghs: 4421 ave 4595 max 4331 min
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Histogram: 1 2 0 0 0 0 0 0 0 1
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Total # of neighbors = 116093
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Ave neighs/atom = 116.093
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:01
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