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Merge pull request #4188 from Eddy-Barraud/dpd_charged

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add pair styles dpd/coul/slater/long and dpd/coul/slater/long/gpu
This commit is contained in:
Axel Kohlmeyer
2024-06-19 13:50:46 -04:00
committed by GitHub
parent c4f5605518 45508baee5
commit 629a9cbe3d
26 changed files with 3611 additions and 6 deletions
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2
examples/PACKAGES/dpd-basic/README
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@ -14,3 +14,5 @@ pair styles from the DPD-BASIC package.
4) 'dpdext_tstat' - coarse-grained SPC/E water example for 'dpd/ext/tstat' pair style
(in.dpdext_tstat), an initial configuration (dpdext.data) and tabulated potential
(cg_spce_table.pot) obtained by bottom-up coarse-graining of the atomistic SPC/E water.
5) 'dpd_coul_slater_long' - simple example (DPD ionic fluid) for 'dpd/coul/slater/long' pair style (in.dpd_coul_slater_long).

779
examples/PACKAGES/dpd-basic/dpd_coul_slater_long/data.dpd_coul_slater_long Normal file
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@ -0,0 +1,779 @@
LAMMPS data file via write_data, version 17 Apr 2024, timestep = 1394, units = lj
375 atoms
3 atom types
0 5 xlo xhi
0 5 ylo yhi
0 5 zlo zhi
Masses
1 1
2 1
3 1
PairIJ Coeffs # dpd/coul/slater/long
1 1 78 4.5 yes 1
1 2 78 4.5 yes 1
1 3 78 4.5 yes 1
2 2 78 4.5 no 1
2 3 78 4.5 no 1
3 3 78 4.5 no 1
Atoms # full
189 0 1 0 0.8621554018960034 1.5213257556560191 0.4064444607843129 0 1 0
107 0 1 0 2.040249318291146 0.3862591116608294 1.8661957131854634 0 0 0
253 0 1 0 3.511834308089607 0.7338273870464224 0.801173549802059 0 1 1
163 0 1 0 2.303289649738226 0.6809493239075631 0.7383435796468727 0 1 0
26 0 1 0 0.03534770106704549 1.4889933012536283 1.4815498922617432 0 0 0
27 0 1 0 4.170525658289272 1.8438490221677797 2.1918634082517614 -1 0 0
56 0 1 0 2.9501314702448633 2.322938987390429 0.6158870411938201 0 0 0
167 0 1 0 1.948558457807243 0.1261294591496785 0.039492485708843984 0 1 0
364 0 3 -1 4.538825953029656 0.2655458359259118 2.131668601530241 0 1 0
61 0 1 0 4.645784299395809 0.3574274125207269 1.7056474795918568 -1 0 0
222 0 1 0 4.41481966340897 2.262979887349817 1.1679075968940398 0 0 0
332 0 2 1 3.853874714249102 0.1758912358513287 0.8799773810713412 0 1 0
1 0 1 0 4.608301143657016 1.4090100132224024 1.218887039455649 -1 0 0
319 0 2 1 3.732213186171727 0.981827023519373 2.3857377768158727 -1 0 0
53 0 1 0 2.380311878254328 0.953677113042391 1.8268738776443192 0 0 0
68 0 1 0 0.33279009298924916 1.0106375746131884 0.7038515854567269 0 0 0
220 0 1 0 1.1094848303775686 2.378414106514282 1.4793246435196352 1 0 0
44 0 1 0 0.12449238274832848 1.7475396894040345 0.5495194876290164 0 0 0
55 0 1 0 0.1451415441609303 2.337329820574407 0.940744164662616 0 0 0
362 0 3 -1 1.2987762452744613 1.8352325797868587 1.1809674941775483 0 0 0
165 0 1 0 0.6610209400465688 2.22554349560855 1.971912177574677 0 0 0
60 0 1 0 1.8643313870571518 0.6352678895179578 1.4416996493100478 0 0 0
202 0 1 0 0.007896731087640774 1.5385720917803027 0.18965671583085075 0 1 0
85 0 1 0 1.5630176980330266 1.1482985441214197 2.019916217302335 1 0 0
73 0 1 0 0.5556133646182337 1.6170466333456652 2.101792903006452 0 0 0
96 0 1 0 1.6611967219346682 0.07688637034882238 0.46572063062814617 0 0 1
30 0 1 0 0.46644353751713447 1.8254820637852556 1.2380479793915407 1 0 0
67 0 1 0 3.4270812515248483 2.350996339385886 1.77527952461483 0 0 0
349 0 3 -1 1.7935506583370944 1.7235931740659332 0.4478371869612185 1 0 0
132 0 1 0 4.951074988035153 1.5039089286454406 2.4219801232797398 -1 0 0
328 0 2 1 0.8958492991096989 1.2809413147557527 1.0440931858570435 0 0 1
161 0 1 0 4.798276598985588 0.9882558902185279 2.462987088497934 0 1 0
185 0 1 0 0.6126520391294695 0.04940161418784647 0.6135262263024062 0 1 0
219 0 1 0 1.647872968759676 2.305100092833184 2.0217182617222096 0 0 0
8 0 1 0 2.8077478718165207 0.7661158156519451 1.3602857540877684 0 0 0
69 0 1 0 2.8568644931819835 0.13340029053585767 2.106212637519767 0 0 0
3 0 1 0 1.908450187819087 2.298808713848062 0.4221817812562634 0 0 0
7 0 1 0 1.8799145446976495 0.9814789886011673 0.955308672406064 0 0 0
329 0 2 1 0.9727877144189607 0.8906662949552561 1.4472553696387669 0 1 0
174 0 1 0 3.9905681672951636 0.6401683928312465 1.0284041192891435 -1 1 0
20 0 1 0 3.392515194191721 2.0774851454870427 0.8812446323305514 0 0 0
57 0 1 0 4.874212056539195 0.13899230379169403 0.7199140773346149 0 0 0
325 0 2 1 1.362093021934204 2.3422237404192465 0.6655225660551776 0 0 1
40 0 1 0 4.306473534903154 1.7047871476017826 0.8560715024613603 0 0 0
51 0 1 0 2.297377802384159 0.11499650506694176 1.4731005354419167 0 0 0
54 0 1 0 2.971300335884777 1.8792385205105047 1.3973014092900102 0 0 0
186 0 1 0 3.583414064904102 1.7542346893771112 0.35130247738019466 0 0 0
289 0 1 0 2.5651653875350906 1.4858962835620086 0.6587351599193196 0 0 1
75 0 1 0 3.132107705055228 0.19794042232605677 0.44488993973642094 0 0 1
48 0 1 0 3.4384178020381717 0.7217742755424055 1.7304812232062636 0 0 0
66 0 1 0 3.191389133037332 1.1674191637093172 1.7413707516914332 0 0 0
52 0 1 0 1.856006413772654 1.871405713016935 1.5164995404363106 0 0 0
158 0 1 0 3.725559226243618 1.2320067990055215 0.4240371305587515 -1 1 0
330 0 2 1 0.4226192821951129 0.22648053650193767 0.04025715930862768 1 1 0
359 0 3 -1 4.4476116877707925 0.8271711042623823 1.1688054720798116 0 1 0
366 0 3 -1 0.13989896192253948 0.6502137062351493 0.845841913773404 1 1 0
196 0 1 0 0.21878194805964699 2.4139077401885523 1.602735237996178 1 0 0
128 0 1 0 2.474112780481313 1.5036993910540244 1.234391076605564 0 0 1
118 0 1 0 0.1703454662324439 0.9401878407982331 0.17224714060344348 0 0 1
43 0 1 0 3.708324777814944 2.4767443359210524 0.5791362456922102 0 0 0
184 0 1 0 0.4061592126934206 0.22209165285150972 1.3598048859115588 0 1 0
360 0 3 -1 1.225690366400486 0.4472136514952278 1.0864811555493794 0 1 0
64 0 1 0 2.6116937036965266 1.793563094424563 2.091822223631947 0 0 0
285 0 1 0 0.7747031518566616 0.24118573693540882 2.1434463705260494 0 1 0
58 0 1 0 1.598997109049339 1.2355543729347458 1.1437352681100093 0 0 0
257 0 1 0 0.02882436640692898 0.8179392413775496 1.6880006059524528 1 1 0
356 0 3 -1 2.0441963785801733 1.236982129976697 2.2147135788798726 0 0 0
100 0 1 0 3.653446945164378 0.3462603812889145 1.6428480228892703 0 0 0
121 0 1 0 3.3427026587713 1.3818800793465942 1.0715223415915789 0 0 1
130 0 1 0 3.3647959804349648 1.6468424783155522 2.142743574286686 0 0 1
238 0 1 0 1.3459228411155364 0.633596613028775 2.1301210835283637 0 1 0
211 0 1 0 0.6615598402766512 2.33271179551025 0.47581804017205676 1 0 0
208 0 1 0 2.962020456626749 0.2159270527386094 1.30534135402314 0 1 0
63 0 1 0 1.3612122125160733 0.010635376740000254 1.5982897032081793 0 0 0
22 0 1 0 4.210300352056279 0.36529901441609736 0.22595511161653342 0 0 0
355 0 3 -1 1.2042503283777344 1.597276477439138 1.9589099368399292 0 0 0
70 0 1 0 4.378695647703822 2.2211752925991073 0.5054248018357668 0 0 0
65 0 1 0 4.730200694542147 1.8860651406962996 1.9541188923646609 0 0 0
182 0 1 0 0.6006579892093956 1.0766698682185656 1.8982320873119558 0 1 0
188 0 1 0 3.968278800401347 2.2778420975676017 1.5855956915283134 -1 0 0
35 0 1 0 2.223480574739111 2.044750380955685 1.1501174861326973 0 0 0
6 0 1 0 4.393818207857278 0.9691596735067866 0.4973738964333318 0 0 0
346 0 3 -1 1.799292171051204 0.9378491451956622 0.32819450450408366 0 0 0
14 0 1 0 4.116276227278533 0.9144868046413738 1.9001996318293624 0 0 0
15 0 1 0 4.057083687324151 1.5512296337030849 1.8388944544921122 0 0 0
16 0 1 0 3.82411370026405 1.5506478336832812 1.2725337401183239 0 0 0
287 0 1 0 2.6387027215894454 1.893079917045916 0.49300315071401646 0 0 1
81 0 1 0 0.23374890251430025 0.34479122000015083 2.377074044522331 1 0 0
114 0 1 0 2.97788308248854 0.8029642133737654 0.43679357743492564 0 0 1
232 0 1 0 1.1637120121074183 0.7914170906883582 0.5169414304881136 1 1 1
50 0 1 0 1.3582030484899448 1.733969902734067 2.475757370252963 0 0 -1
79 0 1 0 4.002398001699839 2.453310546669259 2.3569732163529196 0 0 0
74 0 1 0 2.5693171940612936 0.3236751012125613 0.052755933881527994 0 0 1
194 0 1 0 2.8970695996535842 1.3203227830648074 2.4866087995688972 0 0 0
133 0 1 0 2.6178632265286743 1.0115830273791913 0.19081692003348572 0 0 1
311 0 1 0 3.3683313684704523 1.1471203834722834 0.04523595785096113 0 1 1
115 0 1 0 0.43505007353257874 2.385803272207332 0.02841287624716582 0 0 1
4 0 1 0 4.3073950086925725 2.400627067573385 4.56127636601268 -1 0 -1
151 0 1 0 0.6919123879927325 2.1849820555988084 3.5078472275384267 0 0 0
306 0 1 0 0.5589151617318056 0.058029533314856774 4.427085995859885 0 1 0
138 0 1 0 1.7147207261520883 1.4323880737092538 3.757478681577442 0 0 0
110 0 1 0 1.3876397037618702 1.3714565550984217 4.5219172301432895 0 0 0
251 0 1 0 2.788428291071368 2.3409448558940977 3.4381375025566263 0 0 0
331 0 2 1 2.838525921735314 0.09442598845901452 3.3146265769160324 0 1 0
243 0 1 0 4.489290143790526 2.26853729359999 3.7839844553823094 0 0 0
156 0 1 0 0.23302160032454478 1.3603287603692662 4.342729568698205 1 1 -1
32 0 1 0 2.081389395149717 0.4938421510915584 2.707994013583073 0 0 0
205 0 1 0 0.09940021857353744 2.408012210772126 3.2074615425616426 0 0 0
41 0 1 0 4.323708181823033 0.4958928465474822 2.525689303250374 0 0 0
28 0 1 0 4.717322170568759 1.0215969335342936 3.32138298357052 -1 0 -1
322 0 2 1 2.2029274368349303 2.0230576314539634 3.254975041225457 0 0 0
103 0 1 0 3.4039994449255992 0.5284405133705601 4.809880920488395 0 0 0
353 0 3 -1 1.1636351711418296 1.6849823280188108 3.628904996363181 0 0 0
295 0 1 0 2.015582444660267 2.152457218882018 4.802270482662931 0 0 0
365 0 3 -1 0.1355221924615853 0.6843479265638512 3.832358314244189 0 0 0
98 0 1 0 2.5146420394624114 1.4050031824562241 2.965312255745623 0 0 0
33 0 1 0 2.3626541269063335 0.301607887792709 4.126675184172655 0 0 0
39 0 1 0 1.0864796756700101 0.14884263883618853 3.538403788545902 0 0 -1
343 0 2 1 1.4514575528852092 0.7274022675751877 4.022000140293159 0 1 0
259 0 1 0 3.655779855306037 1.3576945405765304 3.834017837247726 0 0 0
77 0 1 0 0.8784812240014032 1.3079405939838267 3.865082861143354 1 0 0
140 0 1 0 0.8162940643502995 1.1305386542609035 4.8092097458556715 0 0 0
111 0 1 0 4.795245146003238 1.9956723305718642 3.9129401250192046 0 0 0
129 0 1 0 0.34843108982968385 0.5298485948666217 2.8292148084141364 0 0 0
317 0 2 1 4.124560425539725 0.9992026808502931 4.821938521772994 0 0 -1
25 0 1 0 2.8922318837378698 0.9335539802277806 4.287158919025898 -1 0 -1
21 0 1 0 4.585171090824654 1.3705322366558885 4.19496485298651 0 0 -1
276 0 1 0 2.403137350597824 1.5009012449757657 3.808385508050605 0 0 0
160 0 1 0 2.937633869764959 0.00248285164262807 4.155863012635541 0 1 -1
308 0 1 0 2.007117640798801 0.07533937286437335 3.949461187876648 0 1 0
313 0 1 0 3.138628385914381 0.06932121228333508 4.61254641181726 0 1 0
71 0 1 0 0.7604830442534299 1.8783527414570997 4.529066129071014 0 0 -1
42 0 1 0 0.8786351691021071 1.5220089570408293 2.909825736835378 0 0 0
83 0 1 0 2.268823589694475 0.8105925806076607 3.3728322715236114 0 0 0
123 0 1 0 1.7884920869805707 1.339956019375266 2.861286357841185 0 0 0
29 0 1 0 4.460413120634612 1.661186434187469 2.731131826280074 0 0 0
291 0 1 0 0.0035749317593865015 0.21166749654426853 3.275077495308186 1 1 0
299 0 1 0 0.6601895850752213 0.7060682406274252 3.722602054061811 0 1 0
87 0 1 0 3.635932620062484 1.4708618427874118 4.477899978536171 0 0 0
78 0 1 0 1.5540100281849198 2.289959113070306 3.8245622090496108 0 0 0
5 0 1 0 2.937548438619819 2.211877405174181 2.85571535820357 0 0 0
95 0 1 0 3.105981604150784 2.188298914603185 4.094702761761116 0 0 0
352 0 3 -1 0.11773003147587424 1.9458234584845089 4.811739126011424 0 0 0
281 0 1 0 1.1502488869841234 0.20873030537461357 4.295523149721441 1 1 0
206 0 1 0 3.330001486381421 1.53529174323865 3.1417824971878447 0 0 0
241 0 1 0 3.878317992103332 2.023909280872213 4.783549131197242 0 0 0
109 0 1 0 2.580544454574246 2.2025316047831676 4.264813345165653 0 0 0
126 0 1 0 2.6463397268489866 0.7745950386723881 3.699331340328284 0 0 0
62 0 1 0 0.10088965537315422 1.464964032622401 3.4200098453857786 0 0 -1
145 0 1 0 4.7108240170803874 2.1614660538205466 3.070399886653731 -1 0 0
354 0 3 -1 1.610893620580725 0.7512309895438358 3.571881076052697 0 0 0
248 0 1 0 2.3260578668858516 2.409053529199307 3.878500098271755 0 0 0
278 0 1 0 1.0565916295142963 0.21636101668521504 2.9280061580151355 1 1 0
334 0 2 1 3.3217760513533556 0.20221074730138347 3.857259461716569 0 0 0
344 0 2 1 2.145759202198284 0.8646312386735645 4.34482845102358 0 0 0
84 0 1 0 3.310133712882211 0.8325063678401754 3.1928917336760043 0 0 0
135 0 1 0 0.5746060669769325 0.007152134736939431 3.7081262585514363 1 0 0
124 0 1 0 1.5924837125088054 2.3295502621690507 3.1555629363203055 0 0 0
301 0 1 0 1.3559071869586012 2.104676990793624 4.2855408539569995 0 0 0
221 0 1 0 4.025760501970453 0.12181323773082332 4.427152392469986 0 1 -1
149 0 1 0 1.288517578213514 1.1078634671167045 3.0983488547366833 -1 1 -1
235 0 1 0 3.722079255584157 0.731147796276342 4.106075812812072 0 1 0
268 0 1 0 4.725777687386199 0.0696714424235374 3.965580233489741 -1 1 0
229 0 1 0 4.9205143154909035 0.5378937212478773 4.686090920391123 0 1 -1
144 0 1 0 4.391887063016131 1.3427912572926557 3.770425380327373 0 0 0
142 0 1 0 1.8346060623646443 0.7517320991384026 4.677813188511546 0 0 0
119 0 1 0 3.2188591291035764 1.8480317120563596 4.70754013191232 0 0 0
218 0 1 0 4.590989187547614 0.7832518807186819 4.248448878177557 -1 1 -1
269 0 1 0 3.83528197952535 2.2671443874151396 3.9458234070905074 0 0 0
171 0 1 0 1.1367690782529518 0.30653599490724565 4.981237832751898 0 1 -1
347 0 3 -1 2.730105013349213 1.5732651978450825 4.737616332834529 0 0 -1
117 0 1 0 2.893231454879688 1.6327429583278301 3.809375824669355 0 0 0
244 0 1 0 1.903054222598179 1.4266071609686257 4.248317450667845 1 0 0
46 0 1 0 0.6110511992687845 0.9392825733011035 4.4718586456826115 1 0 -1
97 0 1 0 3.9786678543088594 1.7659872954929934 3.352752402727882 0 0 0
155 0 1 0 3.5064237015545134 2.2748461716495725 3.3907408576276095 0 0 0
190 0 1 0 3.6257913177213887 1.8596172005909988 2.624582193387495 0 0 0
141 0 1 0 4.133819851057611 1.125460792510254 2.8214638820568316 0 0 0
261 0 1 0 0.48116423022710325 1.98166727716818 4.003063462271802 1 1 0
92 0 1 0 3.749162681150054 0.5480152103582329 3.44882074629632 0 0 0
327 0 2 1 4.261412399401647 0.5826170932678485 3.573292268629846 0 0 0
337 0 2 1 1.6827282642347854 0.2789473832751784 2.9589468652224666 0 1 0
45 0 1 0 0.31403607701825803 1.3800214560597042 2.9837533879244087 1 0 0
200 0 1 0 1.995256276504289 1.4516800278315318 4.898899074068972 0 1 -1
19 0 1 0 1.2925196386926214 2.321053353209675 4.936516373289165 0 0 -1
137 0 1 0 0.8617630289962365 2.28834525235633 2.787630960107895 0 0 0
127 0 1 0 0.19137038400231676 2.1505994041298755 2.5584316139464898 1 0 0
9 0 1 0 4.475150825165361 1.5978909296640629 4.832730899627523 -1 0 -1
122 0 1 0 0.6525439970988997 0.9547926616198447 2.731781719219051 0 0 1
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250 0 1 0 3.6726666633431457 4.6018232175750455 1.320473043522378 0 0 1
166 0 1 0 4.7009740947187035 3.7966019637038317 2.3031579729427096 0 0 0
150 0 1 0 0.04748930775599636 4.455597613980116 1.8427292493854273 0 0 0
368 0 3 -1 2.4584991330272654 3.7591217299647854 0.426379021376866 0 0 1
339 0 2 1 4.156459282343587 3.061985537069849 1.9932515879322967 0 0 0
340 0 2 1 1.9850368150824245 4.230758829154677 0.5294221302127794 0 0 1
338 0 2 1 0.9865267877252728 4.5330122869142055 1.0314881718061573 0 0 0
201 0 1 0 3.4754534022764494 3.0217470705506297 1.6935508350107573 0 0 0
101 0 1 0 2.4842203411723074 4.89685402639858 2.0242798213421707 0 -1 0
209 0 1 0 0.013989467358051372 4.330201393745349 0.7846247571577325 0 0 0
168 0 1 0 3.6350006680732463 4.754122434939927 0.3223377232438807 0 0 0
216 0 1 0 2.9114246475391328 3.433945937453107 1.8710068661397548 0 0 0
203 0 1 0 1.3574269717949698 4.456732218277533 1.5387489126454328 0 0 0
179 0 1 0 0.522179118267259 2.8689808625572804 0.9077030710981577 0 0 0
181 0 1 0 3.6672727729190364 3.878549463830204 1.3381224951621222 0 0 0
236 0 1 0 4.185529129045369 4.161219716693221 2.3595808103262947 0 0 0
18 0 1 0 1.9980056628841183 4.320068243150856 1.6822915445402666 0 -1 0
363 0 3 -1 2.235554720706489 2.906908244875693 1.036143254738836 0 0 0
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267 0.38654355926704703 -0.1264135931208901 0.1337359898717711
290 1.0106897270034887 -0.6174340186836875 0.17719301929654596
324 1.5906920275906873 -1.4359983538965082 -0.8582706716695392
293 0.9982234808302441 0.543717193528767 -2.062895773562878
323 0.17420566156018166 -0.8499393438675438 -0.22821645799213797
335 -1.4047556653990858 0.2558049214304259 -0.20559797586706147
270 -0.6321821769779428 -0.4192527616747393 -0.8336466516152516
173 -1.454149943391539 -0.7091620301715705 0.1032726804162123
2 -0.13160744352132697 -0.8530661810441926 -1.4081064081887786
210 0.005780708280217166 -0.1314037001754253 -0.2650271980684433
125 -0.09249384396894937 -1.1079543363063478 0.5855224371258938
214 0.5201018860617912 1.5761782081656692 0.035238788848664875
258 0.029258855657727026 0.9978609610551674 -0.14936661862149073
93 1.3599706012850858 0.5138196159795498 -0.5479657931310508
24 -0.36848780789234786 0.5502667846431184 -0.8219909931831206
152 1.443106679308555 -1.5881504830897177 0.5251248932583428
367 -0.8318296913109121 -1.0659118655536617 1.4652035277005255
249 -0.7272493937720567 -1.0554246074355031 1.9106526180491246
252 0.15824074140715003 1.3574893627297528 0.849299710142209
227 -1.8919742394027095 0.35022746838873914 -0.8716265785931281
120 -0.571575152303992 -1.2924338935753592 1.6398975078681308
342 0.04170661506757478 -0.2554943852733288 1.2031995777997446
370 -0.3474083481747786 -0.8268210706239789 0.11710668216712806
283 0.34259631654561 -0.638600994930959 0.021713727624721322
279 -2.1091380649692364 0.5683510572154551 -0.9091778578938636
314 -0.43834173946024524 -1.6956466398316619 -1.741986521654538
297 0.9805330343066516 1.9653989039948883 -0.06267823210622318
341 0.6436707559323198 0.17740641651830055 0.7923601196148916
312 -1.4662653378890305 0.8912504951091632 -3.2848373130153616
373 -0.3818721621040007 1.1303100555115857 1.117083484179991
91 -1.0354512700928402 0.7952901789933705 -1.3376868649958413
260 -0.7142984506137289 0.4503083150384257 0.7493938136595016
286 0.12497815933423412 -1.4185031297528174 -0.7147963619923647
277 -0.04273979718334558 0.6681668442079539 -1.627755052910915
162 0.6571166297602984 0.4444526727563672 1.4878784469904562
148 0.3177520883327088 1.0855120103126268 -0.6584725796441712
199 -1.2545559409413416 -0.5694770345954823 0.33932040400166985
59 -0.6235113592986508 -0.2086994539745325 1.6873018374682558
240 0.705376364763962 -0.6227531276788822 1.6071635134558022

58
examples/PACKAGES/dpd-basic/dpd_coul_slater_long/in.dpd_coul_slater_long Normal file
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# DPD Ionic Fluid
variable T equal 1.0
variable cut_DPD equal 1.0
variable seed equal 165412
variable lambda equal 0.25
variable cut_coul equal 2.0
#-------------------------------------------------------------------------------
# Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------
units lj
boundary p p p # periodic at all axes
atom_style full
dimension 3
bond_style none
angle_style none
dihedral_style none
improper_style none
newton on
comm_modify vel yes # store info of ghost atoms btw processors
#-------------------------------------------------------------------------------
# Box creation and configuration
#-------------------------------------------------------------------------------
# Define pair style and coefficients
pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul}
read_data data.dpd_coul_slater_long
# Enable long range electrostatics solver
kspace_style pppm 1e-04
# Construct neighbors every steps
neighbor 1.0 bin
neigh_modify every 1 delay 0 check yes
#-------------------------------------------------------------------------------
# Run the simulation
#-------------------------------------------------------------------------------
thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax
thermo_modify norm no
thermo 100
timestep 0.01
run_style verlet
fix 1 all nve
run 1000
unfix 1

147
examples/PACKAGES/dpd-basic/dpd_coul_slater_long/log.19Jun24.dpd_coul_slater.g++.1 Normal file
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LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# DPD Ionic Fluid
variable T equal 1.0
variable cut_DPD equal 1.0
variable seed equal 165412
variable lambda equal 0.25
variable cut_coul equal 2.0
#-------------------------------------------------------------------------------
# Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------
units lj
boundary p p p # periodic at all axes
atom_style full
dimension 3
bond_style none
angle_style none
dihedral_style none
improper_style none
newton on
comm_modify vel yes # store info of ghost atoms btw processors
#-------------------------------------------------------------------------------
# Box creation and configuration
#-------------------------------------------------------------------------------
# Define pair style and coefficients
pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 0.25 2
read_data data.dpd_coul_slater_long
Reading data file ...
orthogonal box = (0 0 0) to (5 5 5)
1 by 1 by 1 MPI processor grid
reading atoms ...
375 atoms
reading velocities ...
375 velocities
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.003 seconds
# Enable long range electrostatics solver
kspace_style pppm 1e-04
# Construct neighbors every steps
neighbor 1.0 bin
neigh_modify every 1 delay 0 check yes
#-------------------------------------------------------------------------------
# Run the simulation
#-------------------------------------------------------------------------------
thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax
thermo_modify norm no
thermo 100
timestep 0.01
run_style verlet
fix 1 all nve
run 1000
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 1.4828454
grid = 20 20 20
stencil order = 5
estimated absolute RMS force accuracy = 7.7240141e-05
estimated relative force accuracy = 7.7240141e-05
using double precision FFTW3
3d grid and FFT values/proc = 24389 8000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3
ghost atom cutoff = 3
binsize = 1.5, bins = 4 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair dpd/coul/slater/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes
Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax
0 0.9849949 69.271905 125 4673.0443 0 -30.365103 4642.6792 552.58214 646.76798 65.851035
100 1.0614027 69.794624 125 4659.0139 0 -31.906319 4627.1075 595.44692 612.94396 60.338653
200 0.9422517 68.721098 125 4687.8862 0 -33.81531 4654.0709 528.6032 620.25627 62.726994
300 0.8956649 69.323482 125 4721.0824 0 -33.854275 4687.2281 502.46801 670.22699 73.087908
400 0.99584547 69.670416 125 4713.9086 0 -30.783633 4683.125 558.66931 607.65881 59.224652
500 1.0565931 69.497816 125 4701.2584 0 -26.80545 4674.4529 592.74873 646.18907 71.398122
600 1.0071523 70.26222 125 4659.2061 0 -29.98909 4629.217 565.01243 630.00244 58.264115
700 1.0507355 67.920078 125 4695.255 0 -32.649209 4662.6058 589.46259 651.80459 70.573524
800 0.98561942 68.279591 125 4745.7603 0 -28.98491 4716.7754 552.9325 627.14371 67.196483
900 0.96470105 70.742864 125 4706.3605 0 -30.271633 4676.0889 541.19729 644.43036 79.474998
1000 1.0204819 70.164419 125 4654.6077 0 -27.797433 4626.8103 572.49035 624.19728 71.825307
Loop time of 2.10153 on 1 procs for 1000 steps with 375 atoms
Performance: 411128.483 tau/day, 475.843 timesteps/s, 178.441 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 56.05
Bond | 6.507e-05 | 6.507e-05 | 6.507e-05 | 0.0 | 0.00
Kspace | 0.74636 | 0.74636 | 0.74636 | 0.0 | 35.51
Neigh | 0.12903 | 0.12903 | 0.12903 | 0.0 | 6.14
Comm | 0.039726 | 0.039726 | 0.039726 | 0.0 | 1.89
Output | 0.00027587 | 0.00027587 | 0.00027587 | 0.0 | 0.01
Modify | 0.0037596 | 0.0037596 | 0.0037596 | 0.0 | 0.18
Other | | 0.004451 | | | 0.21
Nlocal: 375 ave 375 max 375 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 3613 ave 3613 max 3613 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 62354 ave 62354 max 62354 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 62354
Ave neighs/atom = 166.27733
Ave special neighs/atom = 0
Neighbor list builds = 65
Dangerous builds = 0
unfix 1
Total wall time: 0:00:02

147
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LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-262-g0aff26705c-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
using 1 OpenMP thread(s) per MPI task
# DPD Ionic Fluid
variable T equal 1.0
variable cut_DPD equal 1.0
variable seed equal 165412
variable lambda equal 0.25
variable cut_coul equal 2.0
#-------------------------------------------------------------------------------
# Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------
units lj
boundary p p p # periodic at all axes
atom_style full
dimension 3
bond_style none
angle_style none
dihedral_style none
improper_style none
newton on
comm_modify vel yes # store info of ghost atoms btw processors
#-------------------------------------------------------------------------------
# Box creation and configuration
#-------------------------------------------------------------------------------
# Define pair style and coefficients
pair_style dpd/coul/slater/long ${T} ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 ${cut_DPD} ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 ${seed} ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 ${lambda} ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 0.25 ${cut_coul}
pair_style dpd/coul/slater/long 1 1 165412 0.25 2
read_data data.dpd_coul_slater_long
Reading data file ...
orthogonal box = (0 0 0) to (5 5 5)
1 by 2 by 2 MPI processor grid
reading atoms ...
375 atoms
reading velocities ...
375 velocities
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0
special bond factors coul: 0 0 0
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
special bonds CPU = 0.000 seconds
read_data CPU = 0.003 seconds
# Enable long range electrostatics solver
kspace_style pppm 1e-04
# Construct neighbors every steps
neighbor 1.0 bin
neigh_modify every 1 delay 0 check yes
#-------------------------------------------------------------------------------
# Run the simulation
#-------------------------------------------------------------------------------
thermo_style custom step temp press vol evdwl ecoul elong pe ke fnorm fmax
thermo_modify norm no
thermo 100
timestep 0.01
run_style verlet
fix 1 all nve
run 1000
PPPM initialization ...
using 12-bit tables for long-range coulomb (src/kspace.cpp:342)
G vector (1/distance) = 1.4828454
grid = 20 20 20
stencil order = 5
estimated absolute RMS force accuracy = 7.7240141e-05
estimated relative force accuracy = 7.7240141e-05
using double precision FFTW3
3d grid and FFT values/proc = 10469 2000
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 3
ghost atom cutoff = 3
binsize = 1.5, bins = 4 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair dpd/coul/slater/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.208 | 7.208 | 7.209 Mbytes
Step Temp Press Volume E_vdwl E_coul E_long PotEng KinEng Fnorm Fmax
0 0.9849949 69.076433 125 4673.0443 0 -30.365103 4642.6792 552.58214 613.18374 70.700582
100 0.95374867 69.110009 125 4681.1097 0 -31.260804 4649.8489 535.053 629.95109 62.05418
200 1.0076152 69.824904 125 4670.7458 0 -28.382203 4642.3636 565.27213 656.8501 72.049813
300 1.0014752 69.666331 125 4696.454 0 -26.943577 4669.5105 561.8276 631.49861 74.737274
400 0.98863876 69.731774 125 4700.7552 0 -23.816077 4676.9391 554.62634 637.74742 68.928573
500 0.95782852 68.588075 125 4698.588 0 -29.249543 4669.3385 537.3418 646.31897 68.800569
600 0.97443232 70.864079 125 4674.8821 0 -26.415644 4648.4664 546.65653 606.50755 78.664429
700 0.98783988 68.908299 125 4692.5536 0 -28.092022 4664.4616 554.17817 638.98401 69.691814
800 0.98000145 69.83977 125 4706.6365 0 -29.648365 4676.9881 549.78082 626.84362 73.133934
900 1.0526251 69.466078 125 4671.9648 0 -30.941117 4641.0237 590.52269 618.1049 62.333546
1000 0.98340746 69.527121 125 4728.2894 0 -31.869907 4696.4195 551.69159 630.14208 61.392611
Loop time of 0.928543 on 4 procs for 1000 steps with 375 atoms
Performance: 930490.137 tau/day, 1076.956 timesteps/s, 403.859 katom-step/s
98.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.30761 | 0.34974 | 0.38864 | 4.9 | 37.67
Bond | 8.4633e-05 | 9.0539e-05 | 9.9184e-05 | 0.0 | 0.01
Kspace | 0.39038 | 0.42976 | 0.47215 | 4.4 | 46.28
Neigh | 0.033986 | 0.035576 | 0.036791 | 0.5 | 3.83
Comm | 0.10247 | 0.10324 | 0.10481 | 0.3 | 11.12
Output | 0.00024145 | 0.00027404 | 0.00036867 | 0.0 | 0.03
Modify | 0.0022402 | 0.0025068 | 0.0026343 | 0.3 | 0.27
Other | | 0.007356 | | | 0.79
Nlocal: 93.75 ave 96 max 93 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 2289.75 ave 2317 max 2271 min
Histogram: 1 1 0 0 1 0 0 0 0 1
Neighs: 15590.2 ave 16765 max 14540 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Total # of neighbors = 62361
Ave neighs/atom = 166.296
Ave special neighs/atom = 0
Neighbor list builds = 64
Dangerous builds = 0
unfix 1
Total wall time: 0:00:00