forked from lijiext/lammps
146 lines
3.9 KiB
Groff
146 lines
3.9 KiB
Groff
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LAMMPS (13 Apr 2017)
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units real
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atom_style full
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pair_style zero 10.0
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read_data data.meoh
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orthogonal box = (-20.6917 -20.6917 -20.6917) to (20.6917 20.6917 20.6917)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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1000 atoms
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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pair_coeff * *
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thermo 1
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thermo_style custom step
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# Test 1a: range finder functionality
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fix 1 all mscg 1 range on
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rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 12
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ghost atom cutoff = 12
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binsize = 6, bins = 7 7 7
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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/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) = 5.794 | 5.794 | 5.794 Mbytes
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Step
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0
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250
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500
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750
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1000
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1250
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1500
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1750
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2000
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2250
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2500
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2750
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3000
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3250
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3500
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3750
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4000
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4250
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4500
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Loop time of 0.581537 on 1 procs for 19 steps with 1000 atoms
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Performance: 2.823 ns/day, 8.502 hours/ns, 32.672 timesteps/s
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99.2% CPU use with 1 MPI tasks x no 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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Bond | 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 | | 0.5815 | | |100.00
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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: 2934 ave 2934 max 2934 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 50654 ave 50654 max 50654 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 50654
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Ave neighs/atom = 50.654
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Ave special neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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print "TEST_1a mscg range finder"
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TEST_1a mscg range finder
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unfix 1
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# Test 1b: force matching functionality
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fix 1 all mscg 1
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rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
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Per MPI rank memory allocation (min/avg/max) = 5.794 | 5.794 | 5.794 Mbytes
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Step
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0
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250
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500
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750
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1000
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1250
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1500
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1750
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2000
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2250
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2500
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2750
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3000
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3250
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3500
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3750
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4000
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4250
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4500
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Loop time of 0.841917 on 1 procs for 19 steps with 1000 atoms
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Performance: 1.950 ns/day, 12.309 hours/ns, 22.568 timesteps/s
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99.8% CPU use with 1 MPI tasks x no 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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Bond | 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 | | 0.8419 | | |100.00
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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: 2934 ave 2934 max 2934 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 50654 ave 50654 max 50654 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 50654
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Ave neighs/atom = 50.654
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Ave special neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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print "TEST_1b mscg force matching"
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TEST_1b mscg force matching
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print TEST_DONE
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TEST_DONE
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Total wall time: 0:00:01
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