103 lines
3.4 KiB
Plaintext
103 lines
3.4 KiB
Plaintext
LAMMPS (2 Aug 2018)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87)
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using 1 OpenMP thread(s) per MPI task
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# Point dipoles in a 2d box
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units lj
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atom_style charge
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read_data data.NaCl
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orthogonal box = (0 0 0) to (1 1 1)
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2 by 2 by 4 MPI processor grid
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reading atoms ...
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8 atoms
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replicate 8 8 8
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orthogonal box = (0 0 0) to (8 8 8)
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2 by 2 by 4 MPI processor grid
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4096 atoms
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Time spent = 0.000400543 secs
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velocity all create 1.5 49893
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neighbor 1.0 bin
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neigh_modify delay 0
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fix 1 all nve
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# LAMMPS computes pairwise and long-range Coulombics
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#pair_style coul/long 3.0
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#pair_coeff * *
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#kspace_style pppm 1.0e-3
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# Scafacos computes entire long-range Coulombics
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# use dummy pair style to perform atom sorting
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pair_style zero 1.0
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pair_coeff * *
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#fix 2 all scafacos p3m tolerance field 0.001
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kspace_style scafacos fmm 0.001
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kspace_modify scafacos tolerance energy
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timestep 0.005
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thermo 10
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run 100
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Setting up ScaFaCoS with solver fmm ...
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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 = 2
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ghost atom cutoff = 2
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binsize = 1, bins = 8 8 8
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1 neighbor lists, perpetual/occasional/extra = 1 0 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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.501 | 3.501 | 3.501 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1.5 -1.7475646 0 0.50188608 10.44368
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10 1.5000016 -1.7475671 0 0.50188602 10.44369
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20 1.4999827 -1.7475388 0 0.50188592 10.443564
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30 1.4999016 -1.7474173 0 0.5018858 10.443023
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40 1.4997356 -1.7471685 0 0.50188572 10.441917
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50 1.4995414 -1.7468771 0 0.5018858 10.440623
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60 1.4995587 -1.7469027 0 0.50188622 10.440739
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70 1.5003837 -1.7481389 0 0.50188727 10.446238
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80 1.5032684 -1.7524625 0 0.50188958 10.465466
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90 1.5107749 -1.763714 0 0.50189507 10.515502
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100 1.52919 -1.791306 0 0.50191895 10.638261
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Loop time of 4.23774 on 16 procs for 100 steps with 4096 atoms
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Performance: 10194.102 tau/day, 23.597 timesteps/s
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99.6% CPU use with 16 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 | 0.00038028 | 0.00040729 | 0.00046206 | 0.0 | 0.01
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Kspace | 4.2206 | 4.2211 | 4.2216 | 0.0 | 99.61
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.011439 | 0.012491 | 0.013172 | 0.4 | 0.29
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Output | 0.00042915 | 0.000489 | 0.00061274 | 0.0 | 0.01
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Modify | 0.00093102 | 0.00099151 | 0.0010982 | 0.0 | 0.02
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Other | | 0.002255 | | | 0.05
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Nlocal: 256 ave 256 max 256 min
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Histogram: 16 0 0 0 0 0 0 0 0 0
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Nghost: 2816 ave 2816 max 2816 min
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Histogram: 16 0 0 0 0 0 0 0 0 0
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Neighs: 32768 ave 32768 max 32768 min
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Histogram: 16 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 524288
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Ave neighs/atom = 128
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:06
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