Commit a83147ce authored by abhishandy's avatar abhishandy
Browse files

fixed bug in respa neighbor list

parent 6cea5a9a

src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp

+12 −30
Original line number Diff line number Diff line
@@ -688,41 +688,23 @@ void PairLJCharmmCoulLongSoft::init_style() 
    error->all(FLERR,

               "Pair style lj/charmm/coul/long/soft requires atom attribute q");



  // request regular or rRESPA neighbor lists

  // request regular or rRESPA neighbor list



  int irequest;

  int respa = 0;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

    int respa = 0;

   if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

   if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }



    if (respa == 0) irequest = neighbor->request(this,instance_me);

    else if (respa == 1) {

  irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;



  if (respa >= 1) {

   neighbor->requests[irequest]->respaouter = 1;

    } else {

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

   neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 2;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respamiddle = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respaouter = 1;

  }



  } else irequest = neighbor->request(this,instance_me);

  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;



  // require cut_lj_inner < cut_lj

src/USER-FEP/pair_lj_cut_coul_long_soft.cpp

+9 −27
Original line number Diff line number Diff line
@@ -631,41 +631,23 @@ void PairLJCutCoulLongSoft::init_style() 
  if (!atom->q_flag)

    error->all(FLERR,"Pair style lj/cut/coul/long/soft requires atom attribute q");



  // request regular or rRESPA neighbor lists

  // request regular or rRESPA neighbor list



  int irequest;

  int respa = 0;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

    int respa = 0;

    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }



    if (respa == 0) irequest = neighbor->request(this,instance_me);

    else if (respa == 1) {

  irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;



  if (respa >= 1) {

    neighbor->requests[irequest]->respaouter = 1;

    } else {

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

    neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 2;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respamiddle = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respaouter = 1;

  }



  } else irequest = neighbor->request(this,instance_me);

  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;



  cut_coulsq = cut_coul * cut_coul;

src/USER-FEP/pair_lj_cut_soft.cpp

+9 −28
Original line number Diff line number Diff line
@@ -509,41 +509,23 @@ void PairLJCutSoft::coeff(int narg, char **arg) 


void PairLJCutSoft::init_style()

{

  // request regular or rRESPA neighbor lists

  // request regular or rRESPA neighbor list



  int irequest;

  int respa = 0;



  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {

    int respa = 0;

    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;

    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;

  }



    if (respa == 0) irequest = neighbor->request(this,instance_me);

    else if (respa == 1) {

  irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;



  if (respa >= 1) {

    neighbor->requests[irequest]->respaouter = 1;

    } else {

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 1;

      neighbor->requests[irequest]->half = 0;

    neighbor->requests[irequest]->respainner = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 2;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respamiddle = 1;

      irequest = neighbor->request(this,instance_me);

      neighbor->requests[irequest]->id = 3;

      neighbor->requests[irequest]->half = 0;

      neighbor->requests[irequest]->respaouter = 1;

  }



  } else irequest = neighbor->request(this,instance_me);

  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;



  // set rRESPA cutoffs
@@ -551,7 +533,6 @@ void PairLJCutSoft::init_style() 
      ((Respa *) update->integrate)->level_inner >= 0)

    cut_respa = ((Respa *) update->integrate)->cutoff;

  else cut_respa = NULL;



}



/* ----------------------------------------------------------------------

unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml

+1 −1
Original line number Diff line number Diff line 
---

lammps_version: 21 Jul 2020

date_generated: Sat Aug  8 16:21:13 202

date_generated: Mon Aug 10 15:02:20 202

epsilon: 7.5e-14

prerequisites: ! |

  atom full

unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml

+1 −1
Original line number Diff line number Diff line 
---

lammps_version: 21 Jul 2020

date_generated: Sat Aug  8 16:17:39 202

date_generated: Mon Aug 10 15:56:55 202

epsilon: 7.5e-14

prerequisites: ! |

  atom full

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