← Back to branch summary

~ubuntu-branches/debian/sid/lammps/sid

« back to all changes in this revision

Viewing changes to src/USER-FEP/pair_lj_cut_coul_long_soft.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
637
637
    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
638
638
    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
639
639
 
640
 
    if (respa == 0) irequest = neighbor->request(this);
 
640
    if (respa == 0) irequest = neighbor->request(this,instance_me);
641
641
    else if (respa == 1) {
642
 
      irequest = neighbor->request(this);
 
642
      irequest = neighbor->request(this,instance_me);
643
643
      neighbor->requests[irequest]->id = 1;
644
644
      neighbor->requests[irequest]->half = 0;
645
645
      neighbor->requests[irequest]->respainner = 1;
646
 
      irequest = neighbor->request(this);
 
646
      irequest = neighbor->request(this,instance_me);
647
647
      neighbor->requests[irequest]->id = 3;
648
648
      neighbor->requests[irequest]->half = 0;
649
649
      neighbor->requests[irequest]->respaouter = 1;
650
650
    } else {
651
 
      irequest = neighbor->request(this);
 
651
      irequest = neighbor->request(this,instance_me);
652
652
      neighbor->requests[irequest]->id = 1;
653
653
      neighbor->requests[irequest]->half = 0;
654
654
      neighbor->requests[irequest]->respainner = 1;
655
 
      irequest = neighbor->request(this);
 
655
      irequest = neighbor->request(this,instance_me);
656
656
      neighbor->requests[irequest]->id = 2;
657
657
      neighbor->requests[irequest]->half = 0;
658
658
      neighbor->requests[irequest]->respamiddle = 1;
659
 
      irequest = neighbor->request(this);
 
659
      irequest = neighbor->request(this,instance_me);
660
660
      neighbor->requests[irequest]->id = 3;
661
661
      neighbor->requests[irequest]->half = 0;
662
662
      neighbor->requests[irequest]->respaouter = 1;
663
663
    }
664
664
 
665
 
  } else irequest = neighbor->request(this);
 
665
  } else irequest = neighbor->request(this,instance_me);
666
666
 
667
667
  cut_coulsq = cut_coul * cut_coul;
668
668
 
720
720
  lj4[i][j] = alphac  * (1.0 - lambda[i][j])*(1.0 - lambda[i][j]);
721
721
 
722
722
  if (offset_flag) {
723
 
    double denlj = lj3[i][j] + pow(sigma[i][j] / cut_lj[i][j], 6.0);
 
723
    double denlj = lj3[i][j] + pow(cut_lj[i][j] / sigma[i][j], 6.0);
724
724
    offset[i][j] = lj1[i][j] * 4.0 * epsilon[i][j] * (1.0/(denlj*denlj) - 1.0/denlj);
725
725
  } else offset[i][j] = 0.0;
726
726
 
759
759
    double rc3 = cut_lj[i][j]*cut_lj[i][j]*cut_lj[i][j];
760
760
    double rc6 = rc3*rc3;
761
761
    double rc9 = rc3*rc6;
762
 
    etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
 
762
    etail_ij = 8.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
763
763
      sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
764
 
    ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
 
764
    ptail_ij = 16.0*MY_PI*all[0]*all[1]* lj1[i][j] * epsilon[i][j] *
765
765
      sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
766
766
  }
767
767