91 lines
3.0 KiB
Groff
91 lines
3.0 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 Be-solid
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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.Be-solid
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Reading data file ...
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orthogonal box = (0 0 0) to (64.288 63.628618 63.225)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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20160 atoms
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read_data CPU = 0.060 seconds
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pair_style eff/cut 31.6125
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pair_coeff * *
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comm_modify vel yes
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neigh_modify one 10000 page 100000
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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 1 ${sname}.spe.lammpstrj id type x y z c_1[1] c_1[2]
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dump 1 all custom 1 Be-solid.spe.lammpstrj id type x y z c_1[1] c_1[2]
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fix 1 all nve/eff
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run 0
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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: 10000, page size: 100000
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master list distance cutoff = 33.6125
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ghost atom cutoff = 33.6125
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binsize = 16.80625, 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) = 152.2 | 157 | 161.7 Mbytes
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Step TotEng PotEng KinEng Temp Press
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0 -49308.807 -49308.807 0 0 1.7906684e+11
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Loop time of 2.49575e-06 on 4 procs for 0 steps with 20160 atoms
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140.2% 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 | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0 | 0 | 0 | 0.0 | 0.00
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 2.496e-06 | | |100.00
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Nlocal: 5040 ave 5040 max 5040 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 97370 ave 97370 max 97370 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 3.11643e+07 ave 3.241e+07 max 2.99372e+07 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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Total # of neighbors = 1.2465734e+08
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Ave neighs/atom = 6183.4
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:03
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