Commit 0966e14e authored by Steve Plimpton's avatar Steve Plimpton
Browse files

more changes to rRESPA neighbor lists

parent 59de1a71

src/CORESHELL/pair_lj_cut_coul_long_cs.cpp

+12 −12
Original line number Diff line number Diff line
@@ -225,10 +225,10 @@ void PairLJCutCoulLongCS::compute_inner() 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = listinner->inum;

  ilist = listinner->ilist;

  numneigh = listinner->numneigh;

  firstneigh = listinner->firstneigh;

  inum = list->inum_inner;

  ilist = list->ilist_inner;

  numneigh = list->numneigh_inner;

  firstneigh = list->firstneigh_inner;



  double cut_out_on = cut_respa[0];

  double cut_out_off = cut_respa[1];
@@ -311,10 +311,10 @@ void PairLJCutCoulLongCS::compute_middle() 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = listmiddle->inum;

  ilist = listmiddle->ilist;

  numneigh = listmiddle->numneigh;

  firstneigh = listmiddle->firstneigh;

  inum = list->inum_middle;

  ilist = list->ilist_middle;

  numneigh = list->numneigh_middle;

  firstneigh = list->firstneigh_middle;



  double cut_in_off = cut_respa[0];

  double cut_in_on = cut_respa[1];
@@ -412,10 +412,10 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag) 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = listouter->inum;

  ilist = listouter->ilist;

  numneigh = listouter->numneigh;

  firstneigh = listouter->firstneigh;

  inum = list->inum;

  ilist = list->ilist;

  numneigh = list->numneigh;

  firstneigh = list->firstneigh;



  double cut_in_off = cut_respa[2];

  double cut_in_on = cut_respa[3];

src/KSPACE/pair_buck_long_coul_long.cpp

+16 −41
Original line number Diff line number Diff line
@@ -233,7 +233,8 @@ void PairBuckLongCoulLong::init_style() 


  if (!atom->q_flag && (ewald_order&(1<<1)))

    error->all(FLERR,

        "Invoking coulombic in pair style buck/long/coul/long requires atom attribute q");

               "Invoking coulombic in pair style buck/long/coul/long "

               "requires atom attribute q");



  // ensure use of KSpace long-range solver, set two g_ewalds
@@ -258,51 +259,25 @@ void PairBuckLongCoulLong::init_style() 


  if (force->kspace->neighrequest_flag) {

    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]->respainner = 1;

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

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



    if (respa >= 1) {

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

      } else {

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

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

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

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

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

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

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

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

        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;

}



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

   neighbor callback to inform pair style of neighbor list to use

   regular or rRESPA

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



void PairBuckLongCoulLong::init_list(int id, NeighList *ptr)

{

  if (id == 0) list = ptr;

  else if (id == 1) listinner = ptr;

  else if (id == 2) listmiddle = ptr;

  else if (id == 3) listouter = ptr;

}



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

   init for one type pair i,j and corresponding j,i

------------------------------------------------------------------------- */
@@ -651,14 +626,14 @@ void PairBuckLongCoulLong::compute_inner() 
  double qri, *cut_bucksqi, *buck1i, *buck2i, *rhoinvi;

  vector xi, d;



  ineighn = (ineigh = listinner->ilist) + listinner->inum;

  ineighn = (ineigh = list->ilist_inner) + list->inum_inner;

  for (; ineigh<ineighn; ++ineigh) {                        // loop over my atoms

    i = *ineigh; fi = f0+3*i;

    if (order1) qri = qqrd2e*q[i];

    memcpy(xi, x0+(i+(i<<1)), sizeof(vector));

    cut_bucksqi = cut_bucksq[typei = type[i]];

    buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];

    jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i];

    jneighn = (jneigh = list->firstneigh_inner[i])+list->numneigh_inner[i];



    for (; jneigh<jneighn; ++jneigh) {                        // loop over neighbors

      j = *jneigh;
@@ -740,7 +715,7 @@ void PairBuckLongCoulLong::compute_middle() 
  double qri, *cut_bucksqi, *buck1i, *buck2i, *rhoinvi;

  vector xi, d;



  ineighn = (ineigh = listmiddle->ilist)+listmiddle->inum;

  ineighn = (ineigh = list->ilist_middle)+list->inum_middle;



  for (; ineigh<ineighn; ++ineigh) {                        // loop over my atoms

    i = *ineigh; fi = f0+3*i;
@@ -748,7 +723,7 @@ void PairBuckLongCoulLong::compute_middle() 
    memcpy(xi, x0+(i+(i<<1)), sizeof(vector));

    cut_bucksqi = cut_bucksq[typei = type[i]];

    buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei];

    jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i];

    jneighn = (jneigh = list->firstneigh_middle[i])+list->numneigh_middle[i];



    for (; jneigh<jneighn; ++jneigh) {                        // loop over neighbors

      j = *jneigh;
@@ -839,7 +814,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) 
  double cut_in_off_sq = cut_in_off*cut_in_off;

  double cut_in_on_sq = cut_in_on*cut_in_on;



  ineighn = (ineigh = listouter->ilist)+listouter->inum;

  ineighn = (ineigh = list->ilist)+list->inum;



  for (; ineigh<ineighn; ++ineigh) {                        // loop over my atoms

    i = *ineigh; fi = f0+3*i;
@@ -849,7 +824,7 @@ void PairBuckLongCoulLong::compute_outer(int eflag, int vflag) 
    buckai = buck_a[typei]; buckci = buck_c[typei]; rhoinvi = rhoinv[typei];

    cutsqi = cutsq[typei]; cut_bucksqi = cut_bucksq[typei];

    memcpy(xi, x0+(i+(i<<1)), sizeof(vector));

    jneighn = (jneigh = listouter->firstneigh[i])+listouter->numneigh[i];

    jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];



    for (; jneigh<jneighn; ++jneigh) {                        // loop over neighbors

      j = *jneigh;

src/KSPACE/pair_buck_long_coul_long.h

+0 −1
Original line number Diff line number Diff line
@@ -35,7 +35,6 @@ class PairBuckLongCoulLong : public Pair { 
  virtual void settings(int, char **);

  void coeff(int, char **);

  void init_style();

  void init_list(int, class NeighList *);

  double init_one(int, int);

  void write_restart(FILE *);

  void read_restart(FILE *);

src/KSPACE/pair_lj_charmm_coul_long.cpp

+21 −47
Original line number Diff line number Diff line
@@ -242,10 +242,10 @@ void PairLJCharmmCoulLong::compute_inner() 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = listinner->inum;

  ilist = listinner->ilist;

  numneigh = listinner->numneigh;

  firstneigh = listinner->firstneigh;

  inum = list->inum_inner;

  ilist = list->ilist_inner;

  numneigh = list->numneigh_inner;

  firstneigh = list->firstneigh_inner;



  // loop over neighbors of my atoms
@@ -320,10 +320,10 @@ void PairLJCharmmCoulLong::compute_middle() 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = listmiddle->inum;

  ilist = listmiddle->ilist;

  numneigh = listmiddle->numneigh;

  firstneigh = listmiddle->firstneigh;

  inum = list->inum_middle;

  ilist = list->ilist_middle;

  numneigh = list->numneigh_middle;

  firstneigh = list->firstneigh_middle;



  // loop over neighbors of my atoms
@@ -417,10 +417,10 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag) 
  int newton_pair = force->newton_pair;

  double qqrd2e = force->qqrd2e;



  inum = listouter->inum;

  ilist = listouter->ilist;

  numneigh = listouter->numneigh;

  firstneigh = listouter->firstneigh;

  inum = list->inum;

  ilist = list->ilist;

  numneigh = list->numneigh;

  firstneigh = list->firstneigh;



  // loop over neighbors of my atoms
@@ -687,36 +687,23 @@ void PairLJCharmmCoulLong::init_style() 
    error->all(FLERR,

               "Pair style lj/charmm/coul/long 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]->respainner = 1;

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

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



  if (respa >= 1) {

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

    } else {

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

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

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

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

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

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

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

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

      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
@@ -767,19 +754,6 @@ void PairLJCharmmCoulLong::init_style() 
  if (ncoultablebits) init_tables(cut_coul,cut_respa);

}



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

   neighbor callback to inform pair style of neighbor list to use

   regular or rRESPA

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



void PairLJCharmmCoulLong::init_list(int id, NeighList *ptr)

{

  if (id == 0) list = ptr;

  else if (id == 1) listinner = ptr;

  else if (id == 2) listmiddle = ptr;

  else if (id == 3) listouter = ptr;

}



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

   init for one type pair i,j and corresponding j,i

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

src/KSPACE/pair_lj_charmm_coul_long.h

+0 −1
Original line number Diff line number Diff line
@@ -33,7 +33,6 @@ class PairLJCharmmCoulLong : public Pair { 
  virtual void settings(int, char **);

  void coeff(int, char **);

  virtual void init_style();

  void init_list(int, class NeighList *);

  virtual double init_one(int, int);

  void write_restart(FILE *);

  void read_restart(FILE *);

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