(c1aebdd3) · Commits · 郑智淋 / lammps

examples/USER/dpd/README

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		This directory contains input files for DPD simulations under
		isothermal, isoenergetic, isobaric and isoenthalpic conditions. All
		the DPD scenarios use the Shardlow splitting algorithm to integrate
		the equations of motion. The compute dpd command is used in the
		isoenergetic and isenthalpic case to demonstrate how one can access
		the particle internal energies.

examples/USER/dpd/dpd-shardlow/data.dpd

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

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		# Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme
		log log.dpd
		boundary p p p

		units metal
		atom_style atomic # Can be either dpd or atomic
		read_data data.dpd

		comm_modify mode single vel yes
		mass 1 100.0

		pair_style dpd/fdt 300.0 10.0 234324
		pair_coeff 1 1 0.075 0.022 10.0

		neighbor 2.0 bin
		neigh_modify every 1 delay 0 check no once no

		timestep 0.001

		thermo 1
		thermo_style custom step temp pe ke etotal
		thermo_modify format float %15.10f

		fix 1 all shardlow
		fix 2 all nve

		run 100
		No newline at end of file

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

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		LAMMPS (7 Dec 2015)
		# Input File for DPD fluid under isothermal conditions using the VV-SSA integration scheme
		boundary p p p

		units metal
		atom_style atomic # Can be either dpd or atomic
		read_data data.dpd
		orthogonal box = (-5.36874 -4.6558 -6.56118) to (61.4618 53.2342 46.2472)
		1 by 1 by 1 MPI processor grid
		reading atoms ...
		1000 atoms
		reading velocities ...
		1000 velocities

		comm_modify mode single vel yes
		mass 1 100.0

		pair_style dpd/fdt 300.0 10.0 234324
		pair_coeff 1 1 0.075 0.022 10.0

		neighbor 2.0 bin
		neigh_modify every 1 delay 0 check no once no

		timestep 0.001

		thermo 1
		thermo_style custom step temp pe ke etotal
		thermo_modify format float %15.10f

		fix 1 all shardlow
		fix 2 all nve

		run 100
		Neighbor list info ...
		1 neighbor list requests
		update every 1 steps, delay 0 steps, check no
		max neighbors/atom: 2000, page size: 100000
		master list distance cutoff = 12
		ghost atom cutoff = 12
		binsize = 6 -> bins = 12 10 9
		Memory usage per processor = 2.04518 Mbytes
		Step Temp PotEng KinEng TotEng
		0 128.6667660382 263.2538386154 16.6148533499 279.8686919654
		1 128.8781761686 263.2538784644 16.6421529271 279.8960313916
		2 129.0263870902 263.2539595162 16.6612915346 279.9152510508
		3 129.0944237374 263.2540669039 16.6700771671 279.9241440710
		4 129.1614377649 263.2542208758 16.6787307477 279.9329516235
		5 129.5099128271 263.2544124900 16.7237296409 279.9781421309
		6 129.4373659799 263.2546219015 16.7143616023 279.9689835038
		7 129.5468806805 263.2548644992 16.7285033325 279.9833678316
		8 129.6703137794 263.2551528171 16.7444423578 279.9995951748
		9 129.7536788486 263.2554888044 16.7552073629 280.0106961673
		10 129.6933335128 263.2558687434 16.7474149163 280.0032836597
		11 130.0493631708 263.2562775241 16.7933893411 280.0496668651
		12 130.3213023474 263.2567180413 16.8285050876 280.0852231289
		13 130.5593614920 263.2571985052 16.8592458756 280.1164443808
		14 130.1135609854 263.2576988467 16.8016792617 280.0593781083
		15 130.6547973821 263.2582286670 16.8715695965 280.1297982635
		16 130.9755543830 263.2587957218 16.9129892318 280.1717849537
		17 131.2014468453 263.2594089178 16.9421589254 280.2015678432
		18 131.5359736858 263.2600714133 16.9853566723 280.2454280856
		19 131.5639698309 263.2607714057 16.9889718393 280.2497432450
		20 131.8466997826 263.2615003685 17.0254810081 280.2869813767
		21 131.7458627362 263.2622725589 17.0124598311 280.2747323900
		22 132.0934657725 263.2630837288 17.0573461188 280.3204298476
		23 132.1061515433 263.2639293632 17.0589842436 280.3229136067
		24 132.0864214418 263.2648176945 17.0564364781 280.3212541726
		25 132.4555532557 263.2657363510 17.1041027959 280.3698391469
		26 132.5425428008 263.2667037975 17.1153358328 280.3820396303
		27 132.6414596131 263.2677249519 17.1281090483 280.3958340002
		28 132.8195594744 263.2687722206 17.1511072410 280.4198794616
		29 133.0651588574 263.2698776260 17.1828217066 280.4526993326
		30 133.3017699525 263.2710083469 17.2133755067 280.4843838536
		31 133.2181215134 263.2721789243 17.2025739097 280.4747528340
		32 133.5618245607 263.2733947608 17.2469565884 280.5203513492
		33 133.5661164951 263.2746603944 17.2475108097 280.5221712041
		34 133.9344464424 263.2759722947 17.2950735817 280.5710458764
		35 134.0251961976 263.2773346108 17.3067921779 280.5841267887
		36 134.3358724267 263.2787485272 17.3469100742 280.6256586014
		37 134.6482162324 263.2802008254 17.3872433062 280.6674441317
		38 134.2954310490 263.2816753288 17.3416878433 280.6233631722
		39 134.0354062280 263.2831892100 17.3081106081 280.5912998182
		40 134.0661172306 263.2847313607 17.3120763471 280.5968077078
		41 134.3213973561 263.2863160883 17.3450408956 280.6313569839
		42 134.4478244006 263.2879405395 17.3613665317 280.6493070711
		43 134.5229893434 263.2896079217 17.3710726473 280.6606805690
		44 134.2978694888 263.2913074700 17.3420027212 280.6333101912
		45 134.4286053741 263.2930392576 17.3588847618 280.6519240193
		46 134.3890734684 263.2948065124 17.3537799718 280.6485864842
		47 134.7017125938 263.2966099975 17.3941513387 280.6907613362
		48 135.3432781257 263.2984784239 17.4769972635 280.7754756874
		49 135.2888717576 263.3003986994 17.4699717211 280.7703704205
		50 134.8400489486 263.3023526413 17.4120148346 280.7143674760
		51 134.9125407886 263.3043622408 17.4213757701 280.7257380109
		52 134.9445891203 263.3064156298 17.4255141995 280.7319298293
		53 134.9641746234 263.3085208561 17.4280432929 280.7365641489
		54 135.1512290376 263.3106740078 17.4521977949 280.7628718026
		55 135.3892461150 263.3128611111 17.4829331507 280.7957942618
		56 135.3265159462 263.3150960609 17.4748327485 280.7899288094
		57 135.3024789894 263.3173668060 17.4717288350 280.7890956410
		58 135.2521455389 263.3196730859 17.4652292320 280.7849023179
		59 135.0019475213 263.3220166727 17.4329209406 280.7549376133
		60 135.3361351967 263.3244052062 17.4760748908 280.8004800970
		61 135.3139260237 263.3268337328 17.4732070006 280.8000407335
		62 135.7430391011 263.3293105744 17.5286187520 280.8579293264
		63 136.0382719607 263.3318402706 17.5667424324 280.8985827031
		64 136.0795308896 263.3343895372 17.5720702344 280.9064597716
		65 136.5429311056 263.3369791756 17.6319095144 280.9688886899
		66 136.6748062200 263.3396069611 17.6489386646 280.9885456257
		67 136.9345368547 263.3422798556 17.6824779113 281.0247577668
		68 136.5691107745 263.3449827879 17.6352901182 280.9802729061
		69 137.0307306394 263.3477331218 17.6948994998 281.0426326215
		70 137.1049105513 263.3505262239 17.7044784174 281.0550046413
		71 137.2866781802 263.3533590313 17.7279502322 281.0813092635
		72 137.3465172948 263.3562278664 17.7356773100 281.0919051764
		73 137.4268150510 263.3591375866 17.7460462303 281.1051838170
		74 137.7032485805 263.3620734178 17.7817423366 281.1438157544
		75 138.2326762937 263.3650595529 17.8501078057 281.2151673586
		76 138.4007179077 263.3680954506 17.8718071680 281.2399026186
		77 138.5404740065 263.3711820461 17.8898539967 281.2610360428
		78 138.8912099732 263.3742923151 17.9351448424 281.3094371575
		79 138.9741246994 263.3774486985 17.9458516944 281.3233003929
		80 139.4197628632 263.3806611895 18.0033973448 281.3840585343
		81 140.0251686765 263.3839130457 18.0815739332 281.4654869789
		82 140.4343690117 263.3872054888 18.1344143345 281.5216198234
		83 140.8339845433 263.3905429049 18.1860170417 281.5765599466
		84 141.2138623100 263.3939327814 18.2350709939 281.6290037753
		85 141.4316440060 263.3973682789 18.2631933370 281.6605616159
		86 141.6165387841 263.4008469122 18.2870689633 281.6879158755
		87 141.7511584697 263.4043736626 18.3044525224 281.7088261850
		88 141.8992649298 263.4079464450 18.3235776407 281.7315240856
		89 142.0701382121 263.4115664661 18.3456426588 281.7572091249
		90 141.8941246854 263.4152285669 18.3229138764 281.7381424432
		91 141.9603905137 263.4189393903 18.3314708414 281.7504102317
		92 142.2257908954 263.4226844171 18.3657422275 281.7884266446
		93 142.5513186924 263.4264738040 18.4077779200 281.8342517239
		94 142.6488079657 263.4303196853 18.4203667961 281.8506864814
		95 142.7997830804 263.4342276788 18.4398623463 281.8740900251
		96 143.4667875851 263.4381892468 18.5259932282 281.9641824750
		97 143.4616614838 263.4421960775 18.5253312902 281.9675273677
		98 143.3138701934 263.4462347092 18.5062468701 281.9524815793
		99 143.5996902366 263.4503180925 18.5431550652 281.9934731576
		100 143.4332992914 263.4544359567 18.5216688552 281.9761048118
		Loop time of 0.802761 on 1 procs for 100 steps with 1000 atoms

		Performance: 10.763 ns/day, 2.230 hours/ns, 124.570 timesteps/s
		99.7% CPU use with 1 MPI tasks x no OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.083614 \| 0.083614 \| 0.083614 \| 0.0 \| 10.42
		Neigh \| 0.31261 \| 0.31261 \| 0.31261 \| 0.0 \| 38.94
		Comm \| 0.012618 \| 0.012618 \| 0.012618 \| 0.0 \| 1.57
		Output \| 0.0033751 \| 0.0033751 \| 0.0033751 \| 0.0 \| 0.42
		Modify \| 0.38911 \| 0.38911 \| 0.38911 \| 0.0 \| 48.47
		Other \| \| 0.001439 \| \| \| 0.18

		Nlocal: 1000 ave 1000 max 1000 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1728 ave 1728 max 1728 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 18783 ave 18783 max 18783 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		Total # of neighbors = 18783
		Ave neighs/atom = 18.783
		Neighbor list builds = 100
		Dangerous builds not checked

		Please see the log.cite file for references relevant to this simulation

		Total wall time: 0:00:00

examples/USER/dpd/dpde-shardlow/data.dpde

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