106 lines
2.6 KiB
Groff
106 lines
2.6 KiB
Groff
LAMMPS (8 Feb 2023)
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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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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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Reading data file ...
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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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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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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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special bonds CPU = 0.000 seconds
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read_data CPU = 0.007 seconds
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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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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 0 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 = 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
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 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 0.245891 on 1 procs for 19 steps with 1000 atoms
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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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WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 6.045 | 6.045 | 6.045 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 0.433986 on 1 procs for 19 steps with 1000 atoms
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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: 0:00:00
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