84 lines
2.8 KiB
Groff
84 lines
2.8 KiB
Groff
LAMMPS (21 Nov 2023 - Development - e94d89ee3c-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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#info all out log
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units metal
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atom_style atomic
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boundary p p p
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atom_modify map hash
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read_data ace_compute_struct.data
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Reading data file ...
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orthogonal box = (0 0 0) to (12 12 12)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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161 atoms
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read_data CPU = 0.010 seconds
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mass 1 1.00
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mass 2 14.00
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mass 3 15.999
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pair_style zero 5.7
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pair_coeff * *
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compute ace all mliap descriptor ace H_N_O_ccs.yace model linear gradgradflag 1
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fix ace all ave/time 1 1 1 c_ace[*] file desc_out.dat mode vector
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thermo 1
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thermo_style custom pe pxy c_ace[1][1] c_ace[1][2]
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thermo_modify norm no
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run 0
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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 3 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 = 7.7
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ghost atom cutoff = 7.7
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binsize = 3.85, bins = 4 4 4
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair zero, 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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(2) compute mliap, occasional
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attributes: full, newton on
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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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Per MPI rank memory allocation (min/avg/max) = 128.7 | 128.7 | 128.7 Mbytes
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PotEng Pxy c_ace[1][1] c_ace[1][2]
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0 0 110 633.5226
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Loop time of 1.931e-06 on 1 procs for 0 steps with 161 atoms
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155.4% 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 | 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 | | 1.931e-06 | | |100.00
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Nlocal: 161 ave 161 max 161 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1754 ave 1754 max 1754 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 14230 ave 14230 max 14230 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 28460 ave 28460 max 28460 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 28460
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Ave neighs/atom = 176.77019
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Neighbor list builds = 0
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Dangerous builds = 0
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uncompute ace
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unfix ace
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Total wall time: 0:00:00
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