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Performance increase for charge-implicit ReaxFF/changed cutoff selection

This commit is contained in:
mkanski 2018-01-08 14:38:24 +01:00
parent d029cb9002
commit 2690075405
2 changed files with 79 additions and 1 deletions
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78
potentials/ffield.ci-reax.CH Normal file
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@ -0,0 +1,78 @@
DATE: 2017-03-20 CONTRIBUTOR: Michal Kanski
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

2
src/USER-REAXC/pair_reaxc.cpp
View File

@ -387,7 +387,7 @@ 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);
for( int i = 0; i < LIST_N; ++i )
lists[i].allocated = 0;