add test for using fix acks2/reaxff with fix efield
This commit is contained in:
Axel Kohlmeyer
175
unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml
Normal file
175
unittest/force-styles/tests/atomic-pair-reaxff-acks2_efield.yaml
Normal file
@ -0,0 +1,175 @@
|
||||
---
|
||||
lammps_version: 29 Sep 2021
|
||||
date_generated: Thu Sep 30 07:02:40 2021
|
||||
epsilon: 5e-09
|
||||
skip_tests: omp
|
||||
prerequisites: ! |
|
||||
pair reaxff
|
||||
fix acks2/reaxff
|
||||
fix efield
|
||||
pre_commands: ! |
|
||||
echo screen
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
atom_modify map array
|
||||
units real
|
||||
atom_style charge
|
||||
lattice diamond 3.77
|
||||
region box block 0 2 0 2 0 2
|
||||
create_box 2 box
|
||||
create_atoms 1 box
|
||||
displace_atoms all random 0.1 0.1 0.1 623426
|
||||
mass 1 1.0
|
||||
mass 2 16.0
|
||||
set type 1 type/fraction 2 0.333333333 998877
|
||||
set type 1 charge 0.01
|
||||
set type 2 charge -0.02
|
||||
velocity all create 100 4534624 loop geom
|
||||
post_commands: ! |
|
||||
fix qeq all acks2/reaxff 1 0.0 8.0 1.0e-20 reaxff
|
||||
fix field all efield 0.01 0.01 0.01
|
||||
input_file: in.empty
|
||||
pair_style: reaxff NULL checkqeq yes
|
||||
pair_coeff: ! |
|
||||
* * acks2_ff.water H O
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -1371.5900218171516
|
||||
init_coul: -244.73547933267557
|
||||
init_stress: ! |-
|
||||
-2.9164446047227153e+02 -3.3466247333542469e+02 -3.3436454870406396e+02 -1.9225562095669062e+02 -6.8118222867169862e+01 4.9759001661904460e+02
|
||||
init_forces: ! |2
|
||||
1 3.6903879775348631e+00 2.0707376485182618e+01 2.1394494796410392e+01
|
||||
2 -1.2699865313843902e+02 -6.6982886684032209e+01 -3.8533614719526874e+01
|
||||
3 -1.7553630053841778e+02 7.3013559253189115e+01 1.2396604793548957e+02
|
||||
4 -1.7449368896713260e+01 1.3506249727838448e+02 -1.5927913951795762e+02
|
||||
5 1.5142766939695841e+01 3.5325100148252582e+00 -1.5461609362112519e+01
|
||||
6 -4.3009850240889023e+01 -8.7160404032742022e+01 1.2729589654979632e+01
|
||||
7 6.0076494487618199e+01 1.6578129659127065e+01 8.5899876662771160e+00
|
||||
8 -3.5522285069407438e+01 -5.4720695888863403e+01 3.8351420295525870e+01
|
||||
9 5.5099917939737892e+01 -1.6955298920914970e+01 -1.2737160116932543e+02
|
||||
10 1.0938768838212418e+01 1.7057269245968478e+00 1.1307643526313111e+01
|
||||
11 6.1918952990913678e-01 -5.9136560255230421e+01 -3.9578073188160730e+01
|
||||
12 4.1265900479738214e+01 1.3966890883278734e+02 -1.5421918128972803e+02
|
||||
13 -1.2027229152896622e+02 -9.5658651030600041e+01 1.3030815931514735e+02
|
||||
14 -1.9033319178472516e+00 -2.3858155721425184e+01 -2.4210786544128748e+01
|
||||
15 2.9612248200253383e+01 9.0275183717882840e+01 4.7241195806113883e+00
|
||||
16 1.1716923132958642e+02 2.8566134115712785e+01 6.8521194120187388e+01
|
||||
17 4.5734049946695485e+01 4.2256694228799461e+01 6.9407577940234759e+01
|
||||
18 -7.4962896043199931e+00 -1.3705082735886847e+02 6.1397105291192830e+01
|
||||
19 9.9642489360222015e+01 2.0732375722083691e+02 4.3265223055800924e+01
|
||||
20 1.2904802487723568e+01 -3.1504544733716717e+01 1.9778607269042769e+01
|
||||
21 -1.5775502215488106e+02 -1.4439224200007065e+01 -9.1647870287136342e+01
|
||||
22 1.3216580871678715e+02 -1.1993655197251790e+02 5.5958909311936850e+01
|
||||
23 5.0515968901870856e+01 -2.2757722047002570e+01 -4.9532505749595430e+01
|
||||
24 9.3129537292903123e+01 -7.8553376883836805e+01 -4.7971952161795052e+01
|
||||
25 -7.6788553006904323e+01 1.4720399618838974e+02 -6.9766074482007511e+01
|
||||
26 1.1040729949776299e+02 -5.9046935571351270e+01 -7.5076380275378540e+01
|
||||
27 6.2817530222674662e+01 5.0345870408601236e+01 3.3796773217655449e+01
|
||||
28 8.0569042716281487e+00 -4.3181312450028297e+00 -1.5578462280938259e+01
|
||||
29 -1.1798654878439923e+02 7.2471725799020845e+01 1.0556562265547733e+02
|
||||
30 3.8253186999534059e+01 -1.0667203073272769e+02 2.7816813416909717e+01
|
||||
31 -1.0373598230591510e+02 1.0819532894866889e+02 -4.7554845288145415e+01
|
||||
32 -1.4631586947482443e+01 4.2802416953857644e+01 3.8864127748303346e+01
|
||||
33 -2.7458604616923861e+01 -5.0546809144444849e+00 3.8866158484379540e+01
|
||||
34 9.5407224457856330e+01 5.0804885802121483e+01 6.1386105779178228e+00
|
||||
35 1.3826537320902193e+02 4.2343461197573227e+00 -5.6197200496137917e+01
|
||||
36 -5.1011619571893981e+01 -8.6322130325908986e+01 5.9997076139472028e+01
|
||||
37 4.7968904248494852e+01 7.0699208035910047e+01 -6.4316489530956645e+01
|
||||
38 -1.2354572069827046e+02 -2.2488063943718353e+02 9.3257209650596394e+01
|
||||
39 3.1260903810888262e+01 1.3108291521364203e+01 9.2350110957668122e+01
|
||||
40 2.5786521890998817e+01 -3.6894534214361265e+01 1.9302665933873172e+01
|
||||
41 -1.1910013238893725e+02 -1.0418913084181121e+02 2.0468993228117284e+01
|
||||
42 -2.5091107879639292e+01 1.5829190563510771e+01 -7.8524968491029256e+01
|
||||
43 1.0108184902303408e+01 -3.3662499058242737e+01 1.3263897480048288e+02
|
||||
44 2.1549410386219897e+01 -7.8517821201710101e+00 -1.9193378456593944e+01
|
||||
45 -3.0109863383183278e+01 7.6868303183153671e+01 1.2712740816241930e+02
|
||||
46 3.7445348074301172e+01 -6.8903800847511022e+01 2.6294902676192905e+01
|
||||
47 -3.2805427069162299e+01 -5.2674376367578219e+01 -5.4545210077043770e+01
|
||||
48 2.2537567092988863e+02 -2.9115096986296396e+02 -1.7512446304189467e+02
|
||||
49 -8.7019997010096304e+01 4.5026111490013882e+01 1.9088979735458388e+01
|
||||
50 -7.5467781427209379e+00 1.0061822050508614e+02 1.2317023049986949e+02
|
||||
51 2.8021445267480278e+01 1.9226887107103160e+01 -1.6155649862210804e+01
|
||||
52 -1.0796727261102141e+02 1.1246860219146502e+02 -5.9133208637290579e+01
|
||||
53 1.5639549344442065e+01 8.8001794162320106e+00 2.0787677699568525e+00
|
||||
54 6.4249959842169861e+00 -4.5662699937243040e+01 5.1910330298748146e+00
|
||||
55 7.9903298331705145e+01 -1.2962192879269836e+02 5.7075970734478133e+01
|
||||
56 -2.6461889490490599e+01 -4.8225069125814180e+01 -6.0117562512850666e+00
|
||||
57 5.5482809011283067e+01 1.6571814390873067e+02 9.7114637422051786e+01
|
||||
58 -2.8777237802329040e+01 6.0829641365784646e+01 -2.4010871819702192e+01
|
||||
59 -2.1685632933442639e+02 1.3487302744216058e+02 1.3603280129037918e+02
|
||||
60 -2.7735655700872922e+01 1.3998063367613608e+02 -1.2850405486378611e+02
|
||||
61 -6.3181959072792857e+01 -1.6438259845863371e+02 -1.2931913254159946e+02
|
||||
62 6.8297719486698341e+01 6.4196556694764297e+01 -9.3038106164485924e+01
|
||||
63 1.0197576568620184e+02 2.9014116568010895e+01 -1.0104780027203749e+02
|
||||
64 -2.3999495347459012e+00 -1.3777324037762744e+01 2.8966438931306534e+01
|
||||
run_vdwl: -1371.591447880767
|
||||
run_coul: -244.73546463389062
|
||||
run_stress: ! |-
|
||||
-2.9164875958360409e+02 -3.3465968247637255e+02 -3.3437163193577368e+02 -1.9224355670990124e+02 -6.8128256752035867e+01 4.9758688156471271e+02
|
||||
run_forces: ! |2
|
||||
1 3.6895691701551980e+00 2.0707930626512248e+01 2.1394262679588216e+01
|
||||
2 -1.2699779474458073e+02 -6.6984228194203254e+01 -3.8531493848827267e+01
|
||||
3 -1.7553528386885441e+02 7.3013318222179876e+01 1.2396654296949018e+02
|
||||
4 -1.7451571864940412e+01 1.3506230576868347e+02 -1.5928000935517844e+02
|
||||
5 1.5142816223012815e+01 3.5327814574375633e+00 -1.5462445301798960e+01
|
||||
6 -4.3010381809938060e+01 -8.7158795129517515e+01 1.2727889499328988e+01
|
||||
7 6.0076602158453319e+01 1.6577463400770988e+01 8.5892658280176271e+00
|
||||
8 -3.5522069684733680e+01 -5.4719813186518842e+01 3.8350643374976293e+01
|
||||
9 5.5100191685748747e+01 -1.6954265249224107e+01 -1.2737123484850720e+02
|
||||
10 1.0941244648121476e+01 1.7010031308774978e+00 1.1301051544126366e+01
|
||||
11 6.2129270167947048e-01 -5.9138323396535576e+01 -3.9584407193338748e+01
|
||||
12 4.1268610827834650e+01 1.3967090907945988e+02 -1.5422481103301075e+02
|
||||
13 -1.2028043395459632e+02 -9.5660277619461468e+01 1.3031572859992934e+02
|
||||
14 -1.9018820192291288e+00 -2.3857182280797204e+01 -2.4208433886157977e+01
|
||||
15 2.9615080580166168e+01 9.0275361427676430e+01 4.7231431287453125e+00
|
||||
16 1.1716968694002672e+02 2.8567559396171120e+01 6.8520393646037292e+01
|
||||
17 4.5733214018882386e+01 4.2256320483781799e+01 6.9407872415858876e+01
|
||||
18 -7.4962205584765922e+00 -1.3705120919384908e+02 6.1396769114071361e+01
|
||||
19 9.9642945913304700e+01 2.0732384218892236e+02 4.3266714109487161e+01
|
||||
20 1.2897929323546705e+01 -3.1498486920582330e+01 1.9767519809092434e+01
|
||||
21 -1.5775514148253373e+02 -1.4442025567601195e+01 -9.1645227152974741e+01
|
||||
22 1.3216534743203698e+02 -1.1993625237863546e+02 5.5959910565839820e+01
|
||||
23 5.0514700227315089e+01 -2.2758403354342864e+01 -4.9533373275487925e+01
|
||||
24 9.3131348961919542e+01 -7.8551276175094841e+01 -4.7971167097346090e+01
|
||||
25 -7.6789512274785778e+01 1.4720419397395958e+02 -6.9765069389382589e+01
|
||||
26 1.1040594041262686e+02 -5.9046630209879538e+01 -7.5075717603700696e+01
|
||||
27 6.2818153755699612e+01 5.0346482015559644e+01 3.3797308574038944e+01
|
||||
28 8.0534485866050627e+00 -4.3182504316870745e+00 -1.5582408150222962e+01
|
||||
29 -1.1798567964163468e+02 7.2472226095373514e+01 1.0556435755527242e+02
|
||||
30 3.8253311568998676e+01 -1.0667392158198371e+02 2.7817556894951675e+01
|
||||
31 -1.0373672473208747e+02 1.0819522978352386e+02 -4.7555712398240857e+01
|
||||
32 -1.4632126396621128e+01 4.2805794094061291e+01 3.8870585284955659e+01
|
||||
33 -2.7455475129211244e+01 -5.0511718274680453e+00 3.8862506623326958e+01
|
||||
34 9.5407369458818621e+01 5.0804020099933638e+01 6.1391765618436125e+00
|
||||
35 1.3826562863940887e+02 4.2349073094286478e+00 -5.6197624601045312e+01
|
||||
36 -5.1011650404016649e+01 -8.6321446475746797e+01 5.9997142771151623e+01
|
||||
37 4.7968891024896720e+01 7.0697508372362847e+01 -6.4314561068497923e+01
|
||||
38 -1.2354420698669051e+02 -2.2488058078904697e+02 9.3258262597531285e+01
|
||||
39 3.1260799271890825e+01 1.3108471362226748e+01 9.2350222697427967e+01
|
||||
40 2.5786471237625896e+01 -3.6894816552493410e+01 1.9302710459134374e+01
|
||||
41 -1.1909960027788395e+02 -1.0418910166723657e+02 2.0470138449320967e+01
|
||||
42 -2.5092951440437670e+01 1.5827036523018901e+01 -7.8524198799502301e+01
|
||||
43 1.0109268474403388e+01 -3.3661589779751587e+01 1.3263837985931858e+02
|
||||
44 2.1547170655932881e+01 -7.8500971288501358e+00 -1.9192577437240690e+01
|
||||
45 -3.0108515911105769e+01 7.6869765853439915e+01 1.2712574979507305e+02
|
||||
46 3.7447015279392780e+01 -6.8904438410258223e+01 2.6295410806233875e+01
|
||||
47 -3.2806295777245012e+01 -5.2673875014485098e+01 -5.4544972610912374e+01
|
||||
48 2.2537658907720382e+02 -2.9115412323582268e+02 -1.7512533831089482e+02
|
||||
49 -8.7020723821243791e+01 4.5026853979497403e+01 1.9088551948151057e+01
|
||||
50 -7.5481634509715887e+00 1.0061723715961801e+02 1.2317034262606265e+02
|
||||
51 2.8024785291251842e+01 1.9224605786060941e+01 -1.6152870270637219e+01
|
||||
52 -1.0796695779310515e+02 1.1246846135263503e+02 -5.9133747385914788e+01
|
||||
53 1.5636744618499975e+01 8.8031557298574867e+00 2.0758164358835387e+00
|
||||
54 6.4318466084041921e+00 -4.5667504017368529e+01 5.2004637675015841e+00
|
||||
55 7.9903333628582914e+01 -1.2962174753273547e+02 5.7075282028865431e+01
|
||||
56 -2.6461848276464792e+01 -4.8224060491960316e+01 -6.0116076483151186e+00
|
||||
57 5.5482631727907211e+01 1.6571663263951825e+02 9.7114080162442761e+01
|
||||
58 -2.8777371262359338e+01 6.0828674417454138e+01 -2.4011911560009661e+01
|
||||
59 -2.1685645762612577e+02 1.3487468651974299e+02 1.3603399155367819e+02
|
||||
60 -2.7735028361120602e+01 1.3998395523847151e+02 -1.2850299908867569e+02
|
||||
61 -6.3181472592644894e+01 -1.6438049238361231e+02 -1.2931880429645136e+02
|
||||
62 6.8299499154040745e+01 6.4193937546803411e+01 -9.3033338012025155e+01
|
||||
63 1.0197588074784620e+02 2.9015019886271244e+01 -1.0104850423309917e+02
|
||||
64 -2.4038178886105865e+00 -1.3783264744549610e+01 2.8968821120633262e+01
|
||||
...
|
||||
Reference in New Issue
Block a user