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Merge pull request #758 from mkanski/ci-ReaxFF 

Modification of ReaxFF
This commit is contained in:
Steve Plimpton 2018-01-16 13:04:20 -07:00 committed by GitHub
parent 23dda3d51b 4c0cd5f1ad
commit bf48f3e240
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
10 changed files with 54950 additions and 3 deletions
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649
examples/reax/ci-reaxFF/CH4.dat Normal file
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@ -0,0 +1,649 @@
LAMMPS data file via write_data, version 23 Oct 2017, timestep = 100000
315 atoms
2 atom types
0.0000000000000000e+00 2.0000000000000000e+01 xlo xhi
0.0000000000000000e+00 2.0000000000000000e+01 ylo yhi
0.0000000000000000e+00 2.0000000000000000e+01 zlo zhi
Masses
1 12.011
2 1.008
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20 3.6760423988065630e-02 -7.9027964434010070e-03 2.4370630138556604e-02
83 3.8603753018902364e-03 7.6421678484970453e-03 -9.7283197820310866e-03
207 -6.6489555174408617e-03 3.8170230305340927e-03 -6.9541555635654218e-03
308 1.4283678411508453e-02 1.2229248663592006e-02 1.2473340979326836e-02
162 1.0487003046928456e-02 -4.7468274308368500e-03 2.0824582077700162e-03
163 -1.5005016357924034e-02 1.2852657923415811e-02 7.6219162377470394e-03
164 1.4085108040369495e-02 -9.3523335404762462e-03 3.0898533848526585e-02
89 5.9190480573058724e-03 -4.8603896888878310e-03 -9.2083105539892268e-03
115 9.7014371108413138e-03 3.8013007617140764e-02 1.7073702560803313e-02
149 -5.8474296202959460e-03 -2.3915794277479089e-02 7.9882935654177409e-03
88 -1.5056693199160690e-03 -1.7664163133312653e-02 -9.8223687394585132e-03
86 5.0885364342055060e-03 -2.9313288175883342e-03 4.7396304951062233e-03
97 1.9137488547409001e-02 2.4588568627398728e-02 1.3414096981888399e-02
96 -7.0742593681085396e-03 8.7006536719423620e-03 4.4871413036072167e-03
112 3.0010043492168679e-03 3.0591952539986175e-03 2.2360610040808526e-02
111 3.7577762900863529e-03 2.5003648740067326e-03 -1.4057511717916422e-02
114 2.7312666867727656e-02 -1.1920280167032768e-02 -1.7387119902433697e-02
147 -3.8879127400143210e-02 -1.7129311418715289e-02 2.4192109203791806e-03
148 -1.3452206791610929e-03 -3.0270671619149125e-03 -2.3939713343365844e-02
146 7.1079301753818012e-03 3.3476940057194007e-03 -2.4484883724454590e-03
84 -1.0523255908106955e-02 1.1358838355792252e-03 -5.5886053747902136e-03
98 -6.9627315060902294e-03 -9.2985254061051272e-03 2.9339980709438520e-02
100 -3.0996423229817881e-03 3.3684875182858442e-03 1.4282565233278265e-02
210 3.0840842329267405e-02 -1.7128902730992421e-02 3.6407535299811929e-04
206 9.9568292545452065e-03 3.3132081221284777e-03 6.2104306206865073e-04
124 4.8424064813425002e-03 1.1730751333850020e-02 4.8105704672306189e-03
208 -2.2728187973369181e-02 6.0115329019679434e-02 -1.2019704685936080e-02
121 -1.5080667765130217e-04 9.2998434596676047e-03 1.8317727137131629e-04
82 1.6597974663202342e-02 -5.8997746253312191e-03 -5.4336043325623118e-03
81 -6.8466496450103574e-03 -7.3051990306069294e-03 -7.5653557218425729e-03
123 -1.5186327838636339e-02 1.8665094281866492e-02 -1.2754929005457135e-02
131 -2.6794272631216827e-03 -3.2207145440640477e-03 8.0766912989446056e-03
135 -1.5166457718118911e-02 3.6178362024540042e-03 3.3428732380209311e-02
134 3.4615784319165445e-03 2.4206167062317270e-02 -5.4085787239608381e-04
132 -8.8306846443526391e-03 2.6284158395506211e-03 -2.5178975920791598e-03
289 3.2127443073114013e-02 -1.7355239524971016e-02 4.1587535403978831e-02
185 1.4099955606904845e-02 8.5790310513041441e-03 -3.0242058322479837e-02
161 -1.2922467751511341e-02 2.3900357195990153e-03 1.4302825676046681e-03
165 -2.1284226244503445e-02 5.4803829750110066e-03 -1.0696351403461363e-02
57 -2.9042456936939399e-02 6.2743816133522274e-03 1.1686513268136620e-02
181 6.4816730951958697e-03 8.5302277278989976e-03 -6.5668897682387541e-03
183 -9.3016918743662486e-03 -1.2353994891164007e-03 -9.5528626512009114e-03
182 -1.6184453236803169e-02 -6.0874566154141751e-03 3.4238846885758852e-02
59 -1.4735179682311909e-02 5.8493180656782407e-03 1.0016512990042959e-02
184 -2.9532770683098120e-02 2.5942031703098743e-02 1.8941514145600781e-02
282 -2.4093260160961895e-02 3.3591909133166183e-02 -2.2600766499410660e-02
285 1.5329038522555370e-02 -3.7123709092502240e-02 -1.7252102044418349e-02
150 -1.2023262083111609e-02 1.2775249595154581e-02 -4.0634835881225795e-02
60 1.7557898280791597e-02 2.4376215248477891e-02 1.1758538347152450e-02
58 1.8144992057570124e-02 -7.5702843234868675e-03 -1.4923629995870002e-02
56 -1.1761403211490219e-03 6.8857907039573561e-03 -2.2603540119110633e-03
125 1.2205974441697203e-02 -1.7279014634579159e-02 4.2530645966695202e-02
13 1.9137045428760239e-03 8.9875474076530435e-03 -9.6156675976183999e-04
12 -1.7227019616086664e-02 -1.2548485558094287e-03 -1.7605743351882273e-02
14 -6.5469806850148235e-03 1.5603731904149499e-02 1.9379213254520373e-02
11 3.4021735315404480e-03 -1.4732629503099006e-02 -1.8387894210675133e-03
15 6.6797251992020462e-04 3.0865198998886196e-02 2.3887987113380628e-03
47 -9.5048600550045759e-03 -2.3464057334906328e-02 1.3777084230302550e-03
46 3.2157418933077791e-03 3.9493646679240263e-03 1.3047481022319314e-02
50 1.1645344227592129e-03 3.0412923736907820e-03 4.2707643455573305e-02
154 3.4168366668140590e-02 -1.9036765580252253e-02 1.8131624915819520e-02
151 -3.3072286903951718e-03 8.7648710297958570e-04 -6.5782652677157721e-03
155 -6.1680563882888602e-03 -1.0497735177604228e-02 1.9450379799624801e-02
160 -1.7349898337797182e-03 2.1359907178594897e-02 -2.2464567848825313e-02
205 -1.5623743135857664e-02 -1.7620923464120024e-02 1.3038901242119249e-02
201 3.4115069176382067e-03 3.1389139355505473e-03 1.4288076224225500e-02
202 2.4222754326574891e-02 -1.3489556718246623e-02 2.1163756388853386e-02
203 -1.1595039481442856e-03 -7.4102913106757014e-04 4.5462822628578540e-03
212 7.3935859008519662e-03 4.8226922649550735e-03 1.8869381529652517e-02
211 -4.3960341535625161e-03 -6.0861360973294535e-05 -1.4952919349255620e-03
214 4.3428210510383222e-03 -5.7906399923477537e-03 3.0942525621017947e-02
213 1.5215939043494105e-02 -2.7902659887590931e-02 1.5816722811721345e-02
48 -3.5077816781627887e-03 -3.2333124504558386e-02 -2.0454521813995038e-02
195 -7.4689898202003622e-03 -3.4393994553156719e-02 9.5646117774240130e-03
191 7.7439226193524377e-03 -1.6749714198483069e-03 -6.6151343864332502e-06
192 2.4463864491014845e-02 2.2614803437104033e-02 3.3890821685470522e-02
37 -8.9568894218416961e-03 1.2792918581938388e-03 -1.5471001358254778e-02
215 1.9578246142917431e-04 3.0762244364193399e-02 -1.6498990559322031e-02
200 2.2542526933536308e-02 4.2199096064752445e-02 2.2077373881583519e-02
198 3.5778288054771831e-03 5.0482035751054396e-04 -6.5716247893242291e-03
196 -9.8419792498795743e-03 2.7419078925250018e-03 -2.6038068222809106e-03
197 -1.5089375859679781e-02 2.2046092191812455e-02 -2.7059575962908280e-02
199 -2.1714227606551884e-02 6.4731847272046870e-03 -2.7308574260460093e-02
292 5.2200250189205532e-03 -3.5583672736965023e-03 -3.8669973002571710e-02
193 -2.7565971198342479e-02 3.3670688856475457e-02 -8.5250838280123281e-03
222 3.7605718668314823e-02 -2.4346327009190323e-02 1.7456599656632692e-02
225 -9.9510518223425142e-03 -8.7062067334547737e-03 -1.9168305625664527e-02
221 -1.8762639766564139e-03 -2.2718227061860651e-03 -4.2361460647047490e-03
223 6.3985564466709950e-03 4.0948349441623205e-02 -2.0062674414098799e-03
224 -9.4998995917320757e-03 -4.1774686424660918e-03 -2.5519386468900784e-02
39 8.4596247618711779e-03 1.0616795164921563e-02 2.3657858473230930e-02
122 -1.4968464286657639e-02 -1.0871390032076086e-02 -1.8167519395605201e-02
291 1.3883634609707012e-03 4.0790427863098642e-03 -2.1697404837098112e-03
295 2.0264615856771768e-02 5.3307640197827492e-03 -1.3852908987409937e-02
294 7.1603455916708150e-03 5.0285897843204619e-03 7.3241166431432738e-04
153 3.0076738303306889e-02 2.4298999351012863e-02 -1.2607136131303244e-02
152 4.8236632932468042e-03 5.2217071221687963e-02 5.9123414621807264e-04
283 -5.8039400887170125e-03 5.0704532701600765e-03 -1.4112642821927698e-02
281 -9.8195026779512255e-03 2.6380048577205636e-03 9.0530689248384671e-03
284 3.3924632555861422e-03 4.2116137610867660e-03 2.2206053317133925e-03
64 6.9103638123651535e-03 1.4460305245499955e-02 -1.1337529684205920e-02
62 -1.5026973746144957e-02 -1.4229612681198415e-02 2.9749430352746346e-02
63 1.3416625499363493e-02 -1.3681352134066847e-02 -2.7443459813718808e-02
61 3.3033012398804508e-03 1.6556859169437473e-03 -7.8539529573181839e-03
65 -2.5121974420729800e-02 -2.3099061980316700e-02 5.2735737931542709e-02
204 1.4575953419115398e-02 -3.8575307452158376e-02 -1.5289570845150143e-02
293 1.1695533411766636e-02 3.1524287197995153e-02 1.2872141480690781e-02

27016
examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat Normal file
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examples/reax/ci-reaxFF/control Normal file
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tabulate_long_range 30000

78
examples/reax/ci-reaxFF/ffield.ci-reax.CH Normal file
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DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
1.5105 !p(trip4)
6.6630 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.6000 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-70.1292 !p(trip1)
0.0000 !Lower Taper-radius (swa)
7.0000 !Upper Taper-radius (swb)
0.0000 !not used
33.8667 !p(val7)
6.0891 !p(lp1)
1.0563 !p(val9)
2.0384 !p(val10)
6.1431 !not used
6.9290 !p(pen2)
0.3989 !p(pen3)
3.9954 !p(pen4)
0.0000 !not used
5.7796 !p(tor2)
10.0000 !p(tor3)
1.9487 !p(tor4)
0.0000 !not used
2.1645 !p(cot2)
1.5591 !p(vdW1)
0.1000 !Cutoff for bond order*100 (cutoff)
2.1365 !p(coa4)
0.6991 !p(ovun4)
50.0000 !p(ovun3)
1.8512 !p(val8)
0.0000 !not used
0.0000 !not used
0.0000 !not used
0.0000 !not used
2.6962 !p(coa3)
2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000
7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000
1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000
-3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610
H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000
5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000
-0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000
-39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813
3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b
p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644
1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000
1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354
8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000
2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986
22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000
1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r
1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000
6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);
1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087
1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449
2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760
1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719
1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n
1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000
1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000
2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3

19
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#ci-reax potential for CH systems with tabulated ZBL correction
atom_style charge
units real
read_data CH4.dat
pair_style hybrid/overlay reax/c control checkqeq no table linear 11000
pair_coeff * * reax/c ffield.ci-reax.CH C H
pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF
timestep 0.25
fix 1 all nve
fix 2 all temp/berendsen 500.0 500.0 100.0
#dump 1 all atom 30 dump.ci-reax.lammpstrj
run 3000

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LAMMPS (23 Oct 2017)
#ci-reax potential for CH systems with tabulated ZBL correction
atom_style charge
units real
read_data CH4.dat
orthogonal box = (0 0 0) to (20 20 20)
1 by 1 by 1 MPI processor grid
reading atoms ...
315 atoms
reading velocities ...
315 velocities
pair_style hybrid/overlay reax/c control checkqeq no table linear 11000
pair_coeff * * reax/c ffield.ci-reax.CH C H
Reading potential file ffield.ci-reax.CH with DATE: 2017-11-20
pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
WARNING: 2 of 10000 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
WARNING: 2 of 11000 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF
WARNING: 2 of 6000 force values in table are inconsistent with -dE/dr.
Should only be flagged at inflection points (../pair_table.cpp:481)
timestep 0.25
fix 1 all nve
fix 2 all temp/berendsen 500.0 500.0 100.0
#dump 1 all atom 30 dump.ci-reax.lammpstrj
run 3000
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 9.5
ghost atom cutoff = 9.5
binsize = 4.75, bins = 5 5 5
2 neighbor lists, perpetual/occasional/extra = 2 0 0
(1) pair reax/c, perpetual
attributes: half, newton off, ghost
pair build: half/bin/newtoff/ghost
stencil: half/ghost/bin/3d/newtoff
bin: standard
(2) pair table, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 43.46 | 43.46 | 43.46 Mbytes
Step Temp E_pair E_mol TotEng Press
0 508.42043 -28736.654 0 -28260.785 1678.3276
3000 480.41333 -28707.835 0 -28258.181 -3150.0762
Loop time of 21.5509 on 1 procs for 3000 steps with 315 atoms
Performance: 3.007 ns/day, 7.982 hours/ns, 139.205 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 21.315 | 21.315 | 21.315 | 0.0 | 98.91
Neigh | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.83
Comm | 0.028676 | 0.028676 | 0.028676 | 0.0 | 0.13
Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00
Modify | 0.018969 | 0.018969 | 0.018969 | 0.0 | 0.09
Other | | 0.009438 | | | 0.04
Nlocal: 315 ave 315 max 315 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 2056 ave 2056 max 2056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 32754 ave 32754 max 32754 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 32754
Ave neighs/atom = 103.981
Neighbor list builds = 37
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:21

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DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155
39 ! Number of general parameters
50.0000 !p(boc1)
9.5469 !p(boc2)
26.5405 !p(coa2)
1.5105 !p(trip4)
6.6630 !p(trip3)
70.0000 !kc2
1.0588 !p(ovun6)
4.6000 !p(trip2)
12.1176 !p(ovun7)
13.3056 !p(ovun8)
-70.1292 !p(trip1)
0.0000 !Lower Taper-radius (swa)
7.0000 !Upper Taper-radius (swb)
0.0000 !not used
33.8667 !p(val7)
6.0891 !p(lp1)
1.0563 !p(val9)
2.0384 !p(val10)
6.1431 !not used
6.9290 !p(pen2)
0.3989 !p(pen3)
3.9954 !p(pen4)
0.0000 !not used
5.7796 !p(tor2)
10.0000 !p(tor3)
1.9487 !p(tor4)
0.0000 !not used
2.1645 !p(cot2)
1.5591 !p(vdW1)
0.1000 !Cutoff for bond order*100 (cutoff)
2.1365 !p(coa4)
0.6991 !p(ovun4)
50.0000 !p(ovun3)
1.8512 !p(val8)
0.0000 !not used
0.0000 !not used
0.0000 !not used
0.0000 !not used
2.6962 !p(coa3)
2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000
7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000
1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000
-3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610
H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000
5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000
-0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000
-39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813
3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b
p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644
1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000
1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354
8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000
2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986
22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000
1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r
1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000
6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);
1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087
1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449
2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760
1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719
1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000
2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n
1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000
1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000
2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000
0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3

5
src/USER-OMP/pair_reaxc_omp.cpp
View File

@ -351,7 +351,10 @@ void PairReaxCOMP::init_style( )
neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->ghost = 1;
cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
"increased neighbor list skin.");
for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0;

7
src/USER-REAXC/pair_reaxc.cpp
View File

@ -387,8 +387,11 @@ void PairReaxC::init_style( )
neighbor->requests[irequest]->newton = 2;
neighbor->requests[irequest]->ghost = 1;
cutmax = MAX3(control->nonb_cut, control->hbond_cut, 2*control->bond_cut);
cutmax = MAX3(control->nonb_cut, control->hbond_cut, control->bond_cut);
if ((cutmax < 2.0*control->bond_cut) && (comm->me == 0))
error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
"increased neighbor list skin.");
for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0;