112 lines
4.3 KiB
Groff
112 lines
4.3 KiB
Groff
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
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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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variable sname index Li-dendritic
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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read_data data.Li-dendritic
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Reading data file ...
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orthogonal box = (0 0 0) to (100.224 100.224 100.224)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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3456 atoms
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read_data CPU = 0.023 seconds
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#read_restart ${sname}.min.restart2
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pair_style eff/cut 50.112
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pair_coeff * *
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comm_modify vel yes
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compute effTemp all temp/eff
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thermo 10
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thermo_style custom step etotal pe ke temp press
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thermo_modify temp effTemp
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compute 1 all property/atom spin eradius
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dump 1 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z
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dump 1 all custom 10 Li-dendritic.min.lammpstrj id type q c_1[1] c_1[2] x y z
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dump 2 all xyz 10 ${sname}.min.xyz
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dump 2 all xyz 10 Li-dendritic.min.xyz
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restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2
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restart 10 Li-dendritic.nve.restart1 ${sname}.nve.restart2
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restart 10 Li-dendritic.nve.restart1 Li-dendritic.nve.restart2
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#min_style cg
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#min_modify line quadratic dmax 2.0
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#minimize 0.0 1.0e-5 10000 100000
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velocity all create 300.0 4928459 rot yes dist gaussian
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fix 1 all nve/eff
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run 100
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- EFF package: doi:10.1002/jcc.21637
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
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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 = 52.112
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ghost atom cutoff = 52.112
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binsize = 26.056, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eff/cut, 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) = 11.4 | 11.59 | 11.78 Mbytes
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Step TotEng PotEng KinEng Temp Press
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0 -5167.408 -5172.3316 4.9236061 1201.0429 -1.5761339e+09
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10 -5167.408 -5172.3292 4.9211748 1200.4498 -1.5762759e+09
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20 -5167.408 -5172.3219 4.9139105 1198.6778 -1.5767007e+09
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30 -5167.408 -5172.3099 4.9019017 1195.7484 -1.5774041e+09
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40 -5167.408 -5172.2933 4.885295 1191.6974 -1.5783794e+09
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50 -5167.408 -5172.2723 4.8642936 1186.5744 -1.5796171e+09
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60 -5167.408 -5172.2471 4.839155 1180.4422 -1.5811053e+09
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70 -5167.408 -5172.2182 4.8101883 1173.3762 -1.5828297e+09
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80 -5167.408 -5172.1857 4.7777514 1165.4637 -1.5847737e+09
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90 -5167.408 -5172.1502 4.7422469 1156.8029 -1.5869184e+09
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100 -5167.408 -5172.1121 4.7041183 1147.502 -1.5892434e+09
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Loop time of 9.14099 on 4 procs for 100 steps with 3456 atoms
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Performance: 945.193 fs/day, 0.025 hours/fs, 10.940 timesteps/s, 37.808 katom-step/s
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99.7% 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 | 7.0683 | 7.7216 | 8.7585 | 22.7 | 84.47
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Neigh | 0.24686 | 0.25299 | 0.2618 | 1.2 | 2.77
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Comm | 0.079533 | 1.1252 | 1.784 | 60.0 | 12.31
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Output | 0.035036 | 0.03505 | 0.03506 | 0.0 | 0.38
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Modify | 0.0014139 | 0.0014999 | 0.0015446 | 0.1 | 0.02
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Other | | 0.004642 | | | 0.05
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Nlocal: 864 ave 888 max 851 min
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Histogram: 2 0 0 1 0 0 0 0 0 1
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Nghost: 17185 ave 17198 max 17161 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Neighs: 890568 ave 965810 max 799750 min
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Histogram: 1 0 0 0 0 1 1 0 0 1
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Total # of neighbors = 3562272
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Ave neighs/atom = 1030.75
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Neighbor list builds = 10
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Dangerous builds = 0
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Total wall time: 0:00:09
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