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 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 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) = 4.225 | 4.225 | 4.225 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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10 198.05578 -268.91992 -10128.61 -243.34481 -0.25738487 -0.01153505
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20 199.85092 -268.05146 -10018.116 -242.24454 -0.25647561 -0.011575851
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30 201.10902 -266.77119 -9847.2946 -240.80181 -0.2551274 -0.011643795
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40 195.0686 -265.42225 -9641.6992 -240.23287 -0.25368339 -0.011738855
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50 197.63706 -264.51951 -9390.1455 -238.99847 -0.25265765 -0.011861864
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60 205.01072 -264.86268 -9107.4427 -238.38947 -0.25284579 -0.012016888
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70 217.51797 -267.50863 -8890.9916 -239.42034 -0.25529813 -0.012210496
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80 244.30754 -273.91051 -8806.154 -242.36286 -0.26145652 -0.01245399
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90 296.72041 -287.2518 -8913.8963 -248.93603 -0.27448382 -0.012767981
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100 404.07337 -315.6103 -9266.1292 -263.43195 -0.3024416 -0.013168694
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Loop time of 4.52709 on 1 procs for 100 steps with 1000 atoms
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Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 timesteps/s, 22.089 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 | 4.5223 | 4.5223 | 4.5223 | 0.0 | 99.89
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Neigh | 0.0023631 | 0.0023631 | 0.0023631 | 0.0 | 0.05
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Comm | 0.00088624 | 0.00088624 | 0.00088624 | 0.0 | 0.02
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Output | 0.00027759 | 0.00027759 | 0.00027759 | 0.0 | 0.01
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Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.02
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Other | | 0.0002737 | | | 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: 3913 ave 3913 max 3913 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 116409 ave 116409 max 116409 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 17748 ave 17748 max 17748 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 116409
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Ave neighs/atom = 116.409
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:04
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