USER-DPD: update example input and output (see commits 3faa57 and eff7238) (c301d703) · Commits · 郑智淋 / lammps

examples/USER/dpd/dpdrx-shardlow/in.dpdrx-shardlow

+1 −1

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ timestep 0.001

		pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
		pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
		pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00
		pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00

		fix 1 all shardlow
		fix 2 all nve

examples/USER/dpd/dpdrx-shardlow/log.dpdrx-shardlow.reference

+36 −24

Original line number	Diff line number	Diff line
		@@ -48,7 +48,7 @@ timestep 0.001

		pair_style hybrid/overlay dpd/fdt/energy 16.00 234324 exp6/rx 16.00
		pair_coeff * * dpd/fdt/energy 0.0 0.05 10.0 16.00
		pair_coeff * * exp6/rx params.exp6 1fluid 1fluid 1.0 1.0 16.00
		pair_coeff * * exp6/rx params.exp6 1fluid 1fluid exponent 1.0 1.0 16.00

		fix 1 all shardlow
		fix 2 all nve
		@@ -69,39 +69,51 @@ dump_modify 2 sort id

		run 10
		Neighbor list info ...
		2 neighbor list requests
		update every 1 steps, delay 10 steps, check yes
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 18
		ghost atom cutoff = 18
		binsize = 9 -> bins = 8 8 5
		Memory usage per processor = 6.52436 Mbytes
		binsize = 9, bins = 8 8 5
		3 neighbor lists, perpetual/occasional/extra = 3 0 0
		(1) pair dpd/fdt/energy, perpetual
		pair build: half/bin/newton
		stencil: half/bin/3d/newton
		bin: standard
		(2) pair exp6/rx, perpetual, copy from (1)
		pair build: copy
		stencil: none
		bin: none
		(3) fix shardlow, perpetual, ssa
		pair build: half/bin/newton/ssa
		stencil: half/bin/3d/newton/ssa
		bin: ssa
		Memory usage per processor = 8.39564 Mbytes
		Step Temp Press Volume PotEng KinEng c_dpdU[1] c_dpdU[2] c_dpdU[3] v_totEnergy c_dpdU[4]
		0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 3841.42393279 3841.42393279 0.00000000 7682.84786557 2065.00000000
		1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 3841.42393279 3841.43150665 0.00000000 7682.85543943 2065.20275230
		2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 3841.42393279 3841.10925763 0.00000000 7682.53319042 2065.32453473
		3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 3841.42393279 3840.81572590 0.00000000 7682.23965869 2065.45336917
		4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 3841.42393279 3840.30814872 0.00000000 7681.73208151 2065.52973333
		5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 3841.42393279 3840.42386327 0.00000000 7681.84779605 2065.76011517
		6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 3841.42393279 3840.39038920 0.00000000 7681.81432198 2065.95399323
		7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 3841.42393279 3840.70880989 0.00000000 7682.13274267 2066.23407076
		8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 3841.42393279 3840.71463817 0.00000000 7682.13857095 2066.43766287
		9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 3841.42393279 3840.71482609 0.00000000 7682.13875887 2066.64001166
		10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 3841.42393279 3841.25306673 0.00000000 7682.67699952 2066.97516855
		Loop time of 0.289778 on 1 procs for 10 steps with 864 atoms

		Performance: 2.982 ns/day, 8.049 hours/ns, 34.509 timesteps/s
		99.4% CPU use with 1 MPI tasks x no OpenMP threads
		0 2065.00000000 1368.17463335 179834.51777865 0.00000000 230.35385810 0.00000000 7682.84786557 0.00000000 7682.84786557 2065.00000000
		1 2064.93210437 1368.12964881 179834.51777865 0.00000000 230.34628424 0.00000000 7682.85543943 0.00000000 7682.85543943 2065.20275230
		2 2067.82089565 1370.04362990 179834.51777865 -0.00000000 230.66853326 0.00000000 7682.53319042 0.00000000 7682.53319042 2065.32453473
		3 2070.45225169 1371.78704616 179834.51777865 -0.00000000 230.96206499 0.00000000 7682.23965869 0.00000000 7682.23965869 2065.45336917
		4 2075.00241157 1374.80177416 179834.51777865 -0.00000000 231.46964217 0.00000000 7681.73208151 0.00000000 7681.73208151 2065.52973333
		5 2073.96509212 1374.11449370 179834.51777865 -0.00000000 231.35392762 -0.00000000 7681.84779605 0.00000000 7681.84779605 2065.76011517
		6 2074.26516936 1374.31331117 179834.51777865 -0.00000000 231.38740169 -0.00000000 7681.81432198 0.00000000 7681.81432198 2065.95399323
		7 2071.41069700 1372.42206822 179834.51777865 -0.00000000 231.06898100 -0.00000000 7682.13274267 0.00000000 7682.13274267 2066.23407076
		8 2071.35844957 1372.38745146 179834.51777865 -0.00000000 231.06315272 0.00000000 7682.13857095 0.00000000 7682.13857095 2066.43766287
		9 2071.35676496 1372.38633532 179834.51777865 -0.00000000 231.06296480 0.00000000 7682.13875887 0.00000000 7682.13875887 2066.64001166
		10 2066.53172340 1369.18948328 179834.51777865 -0.00000000 230.52472415 0.00000000 7682.67699952 0.00000000 7682.67699952 2066.97516855
		Loop time of 0.611304 on 1 procs for 10 steps with 864 atoms

		Performance: 1.413 ns/day, 16.981 hours/ns, 16.358 timesteps/s
		98.2% CPU use with 1 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.16405 \| 0.16405 \| 0.16405 \| 0.0 \| 56.61
		Pair \| 0.34177 \| 0.34177 \| 0.34177 \| 0.0 \| 55.91
		Neigh \| 0 \| 0 \| 0 \| 0.0 \| 0.00
		Comm \| 0.00066328 \| 0.00066328 \| 0.00066328 \| 0.0 \| 0.23
		Output \| 0.037718 \| 0.037718 \| 0.037718 \| 0.0 \| 13.02
		Modify \| 0.087281 \| 0.087281 \| 0.087281 \| 0.0 \| 30.12
		Other \| \| 7.057e-05 \| \| \| 0.02
		Comm \| 0.0013342 \| 0.0013342 \| 0.0013342 \| 0.0 \| 0.22
		Output \| 0.083583 \| 0.083583 \| 0.083583 \| 0.0 \| 13.67
		Modify \| 0.18451 \| 0.18451 \| 0.18451 \| 0.0 \| 30.18
		Other \| \| 0.0001087 \| \| \| 0.02

		Nlocal: 864 ave 864 max 864 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

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