Performance increase for charge-implicit ReaxFF/changed cutoff selection

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            

  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;