-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * If you want to redistribute modifications, please consider that
- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
- * inclusion in the official distribution, but derived work must not
- * be called official GROMACS. Details are found in the README & COPYING
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+ * GROMACS is distributed in the hope that it will be useful,
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+ * Lesser General Public License for more details.
*
- * To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
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*
- * For more info, check our website at http://www.gromacs.org
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * And Hey:
- * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/splitter.h"
#include <assert.h>
-#include <stdio.h>
+#include <stdlib.h>
#include <string.h>
-#include "sysstuff.h"
-#include "macros.h"
-#include "smalloc.h"
-#include "typedefs.h"
-#include "mshift.h"
-#include "invblock.h"
-#include "txtdump.h"
-#include <math.h>
-#include "gmx_fatal.h"
-#include "splitter.h"
-
-typedef struct {
- int nr;
- t_iatom *ia;
-} t_sf;
-
-static t_sf *init_sf(int nr)
-{
- t_sf *sf;
- int i;
-
- snew(sf, nr);
- for (i = 0; (i < nr); i++)
- {
- sf[i].nr = 0;
- sf[i].ia = NULL;
- }
-
- return sf;
-}
-
-static void done_sf(int nr, t_sf *sf)
-{
- int i;
-
- for (i = 0; (i < nr); i++)
- {
- sf[i].nr = 0;
- sfree(sf[i].ia);
- sf[i].ia = NULL;
- }
- sfree(sf);
-}
-
-static void push_sf(t_sf *sf, int nr, t_iatom ia[])
-{
- int i;
-
- srenew(sf->ia, sf->nr+nr);
- for (i = 0; (i < nr); i++)
- {
- sf->ia[sf->nr+i] = ia[i];
- }
- sf->nr += nr;
-}
-
-static int min_nodeid(int nr, atom_id list[], int hid[])
-{
- int i, nodeid, minnodeid;
-
- if (nr <= 0)
- {
- gmx_incons("Invalid node number");
- }
- minnodeid = hid[list[0]];
- for (i = 1; (i < nr); i++)
- {
- if ((nodeid = hid[list[i]]) < minnodeid)
- {
- minnodeid = nodeid;
- }
- }
-
- return minnodeid;
-}
-
-
-static void split_force2(t_inputrec *ir, int nnodes, int hid[], int ftype, t_ilist *ilist,
- int *multinr,
- int *constr_min_nodeid, int * constr_max_nodeid,
- int *left_range, int *right_range)
-{
- int i, j, k, type, nodeid, nratoms, tnr;
- int nvsite_constr;
- t_iatom ai, aj;
- int node_low_ai, node_low_aj, node_high_ai, node_high_aj;
- int node_low, node_high;
- int nodei, nodej;
- t_sf *sf;
- int nextra;
-
- sf = init_sf(nnodes);
-
- node_high = node_low = 0;
- nextra = 0;
-
- /* Walk along all the bonded forces, find the appropriate node
- * to calc it on, and add it to that nodes list.
- */
- for (i = 0; i < ilist->nr; i += (1+nratoms))
- {
- type = ilist->iatoms[i];
- nratoms = interaction_function[ftype].nratoms;
-
- if (ftype == F_CONSTR)
- {
- ai = ilist->iatoms[i+1];
- aj = ilist->iatoms[i+2];
-
- nodei = hid[ai];
- nodej = hid[aj];
- nodeid = nodei;
-
- if (ir->eConstrAlg == econtLINCS)
- {
- node_low_ai = constr_min_nodeid[ai];
- node_low_aj = constr_min_nodeid[aj];
- node_high_ai = constr_max_nodeid[ai];
- node_high_aj = constr_max_nodeid[aj];
-
- node_low = min(node_low_ai, node_low_aj);
- node_high = max(node_high_ai, node_high_aj);
-
- if (node_high-nodei > 1 || nodei-node_low > 1 ||
- node_high-nodej > 1 || nodej-node_low > 1)
- {
- gmx_fatal(FARGS, "Constraint dependencies further away than next-neighbor\n"
- "in particle decomposition. Constraint between atoms %d--%d evaluated\n"
- "on node %d and %d, but atom %d has connections within %d bonds (lincs_order)\n"
- "of node %d, and atom %d has connections within %d bonds of node %d.\n"
- "Reduce the # nodes, lincs_order, or\n"
- "try domain decomposition.", ai, aj, nodei, nodej, ai, ir->nProjOrder, node_low, aj, ir->nProjOrder, node_high);
- }
-
- if (node_low < nodei || node_low < nodej)
- {
- right_range[node_low] = max(right_range[node_low], aj);
- }
- if (node_high > nodei || node_high > nodej)
- {
- left_range[node_high] = min(left_range[node_high], ai);
- }
- }
- else
- {
- /* Shake */
- if (hid[ilist->iatoms[i+2]] != nodei)
- {
- gmx_fatal(FARGS, "Shake block crossing node boundaries\n"
- "constraint between atoms (%d,%d) (try LINCS instead!)",
- ilist->iatoms[i+1]+1, ilist->iatoms[i+2]+1);
- }
- }
- }
- else if (ftype == F_SETTLE)
- {
- /* Only the first particle is stored for settles ... */
- ai = ilist->iatoms[i+1];
- nodeid = hid[ai];
- if (nodeid != hid[ilist->iatoms[i+2]] ||
- nodeid != hid[ilist->iatoms[i+3]])
- {
- gmx_fatal(FARGS, "Settle block crossing node boundaries\n"
- "constraint between atoms %d, %d, %d)",
- ai, ilist->iatoms[i+2], ilist->iatoms[i+3]);
- }
- }
- else if (interaction_function[ftype].flags & IF_VSITE)
- {
- /* Virtual sites are special, since we need to pre-communicate
- * their coordinates to construct vsites before then main
- * coordinate communication.
- * Vsites can have constructing atoms both larger and smaller than themselves.
- * To minimize communication and book-keeping, each vsite is constructed on
- * the home node of the atomnr of the vsite.
- * Since the vsite coordinates too have to be communicated to the next node,
- * we need to
- *
- * 1. Pre-communicate coordinates of constructing atoms
- * 2. Construct the vsite
- * 3. Perform main coordinate communication
- *
- * Note that this has change from gromacs 4.0 and earlier, where the vsite
- * was constructed on the home node of the lowest index of any of the constructing
- * atoms and the vsite itself.
- */
-
- if (ftype == F_VSITE2)
- {
- nvsite_constr = 2;
- }
- else if (ftype == F_VSITE4FD || ftype == F_VSITE4FDN)
- {
- nvsite_constr = 4;
- }
- else
- {
- nvsite_constr = 3;
- }
-
- /* Vsites are constructed on the home node of the actual site to save communication
- * and simplify the book-keeping.
- */
- nodeid = hid[ilist->iatoms[i+1]];
-
- for (k = 2; k < nvsite_constr+2; k++)
- {
- if (hid[ilist->iatoms[i+k]] < (nodeid-1) ||
- hid[ilist->iatoms[i+k]] > (nodeid+1))
- {
- gmx_fatal(FARGS, "Virtual site %d and its constructing"
- " atoms are not on the same or adjacent\n"
- " nodes. This is necessary to avoid a lot\n"
- " of extra communication. The easiest way"
- " to ensure this is to place virtual sites\n"
- " close to the constructing atoms.\n"
- " Sorry, but you will have to rework your topology!\n",
- ilist->iatoms[i+1]);
- }
- }
- }
- else
- {
- nodeid = min_nodeid(nratoms, &ilist->iatoms[i+1], hid);
- }
-
- if (ftype == F_CONSTR && ir->eConstrAlg == econtLINCS)
- {
- push_sf(&(sf[nodeid]), nratoms+1, &(ilist->iatoms[i]));
-
- if (node_low < nodeid)
- {
- push_sf(&(sf[node_low]), nratoms+1, &(ilist->iatoms[i]));
- nextra += nratoms+1;
- }
- if (node_high > nodeid)
- {
- push_sf(&(sf[node_high]), nratoms+1, &(ilist->iatoms[i]));
- nextra += nratoms+1;
- }
- }
- else
- {
- push_sf(&(sf[nodeid]), nratoms+1, &(ilist->iatoms[i]));
- }
- }
-
- if (nextra > 0)
- {
- ilist->nr += nextra;
- srenew(ilist->iatoms, ilist->nr);
- }
-
- tnr = 0;
- for (nodeid = 0; (nodeid < nnodes); nodeid++)
- {
- for (i = 0; (i < sf[nodeid].nr); i++)
- {
- ilist->iatoms[tnr++] = sf[nodeid].ia[i];
- }
-
- multinr[nodeid] = (nodeid == 0) ? 0 : multinr[nodeid-1];
- multinr[nodeid] += sf[nodeid].nr;
- }
-
- if (tnr != ilist->nr)
- {
- gmx_incons("Splitting forces over processors");
- }
-
- done_sf(nnodes, sf);
-}
-
-static int *home_index(int nnodes, t_block *cgs, int *multinr)
-{
- /* This routine determines the node id for each particle */
- int *hid;
- int nodeid, j0, j1, j, k;
-
- snew(hid, cgs->index[cgs->nr]);
- /* Initiate to -1 to make it possible to check afterwards,
- * all hid's should be set in the loop below
- */
- for (k = 0; (k < cgs->index[cgs->nr]); k++)
- {
- hid[k] = -1;
- }
-
- /* loop over nodes */
- for (nodeid = 0; (nodeid < nnodes); nodeid++)
- {
- j0 = (nodeid == 0) ? 0 : multinr[nodeid-1];
- j1 = multinr[nodeid];
-
- /* j0 and j1 are the boundariesin the index array */
- for (j = j0; (j < j1); j++)
- {
- for (k = cgs->index[j]; (k < cgs->index[j+1]); k++)
- {
- hid[k] = nodeid;
- }
- }
- }
- /* Now verify that all hid's are not -1 */
- for (k = 0; (k < cgs->index[cgs->nr]); k++)
- {
- if (hid[k] == -1)
- {
- gmx_fatal(FARGS, "hid[%d] = -1, cgs->nr = %d, natoms = %d",
- k, cgs->nr, cgs->index[cgs->nr]);
- }
- }
-
- return hid;
-}
-
-typedef struct {
- int atom, ic, is;
-} t_border;
-
-void set_bor(t_border *b, int atom, int ic, int is)
-{
- if (debug)
- {
- fprintf(debug, "border @ atom %5d [ ic = %5d, is = %5d ]\n", atom, ic, is);
- }
- b->atom = atom;
- b->ic = ic;
- b->is = is;
-}
-
-static gmx_bool is_bor(atom_id ai[], int i)
-{
- return ((ai[i] != ai[i-1]) || ((ai[i] == NO_ATID) && (ai[i-1] == NO_ATID)));
-}
-
-static t_border *mk_border(FILE *fp, int natom, atom_id *invcgs,
- atom_id *invshk, int *nb)
-{
- t_border *bor;
- atom_id *sbor, *cbor;
- int i, j, is, ic, ns, nc, nbor;
-
- if (debug)
- {
- for (i = 0; (i < natom); i++)
- {
- fprintf(debug, "atom: %6d cgindex: %6d shkindex: %6d\n",
- i, invcgs[i], invshk[i]);
- }
- }
-
- snew(sbor, natom+1);
- snew(cbor, natom+1);
- ns = nc = 1;
- for (i = 1; (i < natom); i++)
- {
- if (is_bor(invcgs, i))
- {
- cbor[nc++] = i;
- }
- if (is_bor(invshk, i))
- {
- sbor[ns++] = i;
- }
- }
- sbor[ns] = 0;
- cbor[nc] = 0;
- if (fp)
- {
- fprintf(fp, "There are %d charge group borders", nc);
- if (invshk != NULL)
- {
- fprintf(fp, " and %d shake borders", ns);
- }
- fprintf(fp, ".\n");
- }
- snew(bor, max(nc, ns));
- ic = is = nbor = 0;
- while ((ic < nc) || (is < ns))
- {
- if (sbor[is] == cbor[ic])
- {
- set_bor(&(bor[nbor]), cbor[ic], ic, is);
- nbor++;
- if (ic < nc)
- {
- ic++;
- }
- if (is < ns)
- {
- is++;
- }
- }
- else if (cbor[ic] > sbor[is])
- {
- if (is == ns)
- {
- set_bor(&(bor[nbor]), cbor[ic], ic, is);
- nbor++;
- if (ic < nc)
- {
- ic++;
- }
- }
- else if (is < ns)
- {
- is++;
- }
- }
- else if (ic < nc)
- {
- ic++;
- }
- else
- {
- is++; /*gmx_fatal(FARGS,"Can't happen is=%d, ic=%d (%s, %d)",
- is,ic,__FILE__,__LINE__);*/
- }
- }
- if (fp)
- {
- fprintf(fp, "There are %d total borders\n", nbor);
- }
-
- if (debug)
- {
- fprintf(debug, "There are %d actual bor entries\n", nbor);
- for (i = 0; (i < nbor); i++)
- {
- fprintf(debug, "bor[%5d] = atom: %d ic: %d is: %d\n", i,
- bor[i].atom, bor[i].ic, bor[i].is);
- }
- }
-
- *nb = nbor;
-
- return bor;
-}
-
-static void split_blocks(FILE *fp, t_inputrec *ir, int nnodes,
- t_block *cgs, t_blocka *sblock, real capacity[],
- int *multinr_cgs)
-{
- int natoms, *maxatom;
- int i, ii, ai, b0, b1;
- int nodeid, last_shk, nbor;
- t_border *border;
- double tload, tcap;
-
- gmx_bool bSHK;
- atom_id *shknum, *cgsnum;
-
- natoms = cgs->index[cgs->nr];
-
- if (NULL != debug)
- {
- pr_block(debug, 0, "cgs", cgs, TRUE);
- pr_blocka(debug, 0, "sblock", sblock, TRUE);
- fflush(debug);
- }
-
- cgsnum = make_invblock(cgs, natoms+1);
- shknum = make_invblocka(sblock, natoms+1);
- border = mk_border(fp, natoms, cgsnum, shknum, &nbor);
-
- snew(maxatom, nnodes);
- tload = capacity[0]*natoms;
- tcap = 1.0;
- nodeid = 0;
- /* Start at bor is 1, to force the first block on the first processor */
- for (i = 0; (i < nbor) && (tload < natoms); i++)
- {
- if (i < (nbor-1))
- {
- b1 = border[i+1].atom;
- }
- else
- {
- b1 = natoms;
- }
-
- b0 = border[i].atom;
-
- if ((fabs(b0-tload) < fabs(b1-tload)))
- {
- /* New nodeid time */
- multinr_cgs[nodeid] = border[i].ic;
- maxatom[nodeid] = b0;
- tcap -= capacity[nodeid];
- nodeid++;
-
- /* Recompute target load */
- tload = b0 + (natoms-b0)*capacity[nodeid]/tcap;
-
- if (debug)
- {
- printf("tload: %g tcap: %g nodeid: %d\n", tload, tcap, nodeid);
- }
- }
- }
- /* Now the last one... */
- while (nodeid < nnodes)
- {
- multinr_cgs[nodeid] = cgs->nr;
- /* Store atom number, see above */
- maxatom[nodeid] = natoms;
- nodeid++;
- }
- if (nodeid != nnodes)
- {
- gmx_fatal(FARGS, "nodeid = %d, nnodes = %d, file %s, line %d",
- nodeid, nnodes, __FILE__, __LINE__);
- }
-
- for (i = nnodes-1; (i > 0); i--)
- {
- maxatom[i] -= maxatom[i-1];
- }
-
- if (fp)
- {
- fprintf(fp, "Division over nodes in atoms:\n");
- for (i = 0; (i < nnodes); i++)
- {
- fprintf(fp, " %7d", maxatom[i]);
- }
- fprintf(fp, "\n");
- }
-
- sfree(maxatom);
- sfree(shknum);
- sfree(cgsnum);
- sfree(border);
-}
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/pbcutil/mshift.h"
+#include "gromacs/topology/block.h"
+#include "gromacs/topology/idef.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/utility/smalloc.h"
typedef struct {
int atom, sid;
}
}
-static int mk_grey(int nnodes, egCol egc[], t_graph *g, int *AtomI,
+static int mk_grey(egCol egc[], t_graph *g, int *AtomI,
int maxsid, t_sid sid[])
{
int j, ng, ai, aj, g0;
/* Make all the neighbours of this black node grey
* and set their block number
*/
- ng = mk_grey(nnodes, egc, g, &fG, maxsid, sid);
+ ng = mk_grey(egc, g, &fG, maxsid, sid);
/* ng is the number of white nodes made grey */
nG += ng;
nW -= ng;
}
}
-static int merge_sid(int i0, int at_start, int at_end, int nsid, t_sid sid[],
+static int merge_sid(int at_start, int at_end, int nsid, t_sid sid[],
t_blocka *sblock)
{
int i, j, k, n, isid, ndel;
* part of the shake block too. There may be cases where blocks overlap
* and they will have to be merged.
*/
- nsid = merge_sid(i0, at_start, at_end, nsid, sid, sblock);
+ nsid = merge_sid(at_start, at_end, nsid, sid, sblock);
/* Now sort the shake blocks again... */
/*qsort(sid,natoms,(size_t)sizeof(sid[0]),sid_comp);*/
fprintf(debug, "Done gen_sblocks\n");
}
}
-
-static t_blocka block2blocka(t_block *block)
-{
- t_blocka blocka;
- int i;
-
- blocka.nr = block->nr;
- blocka.nalloc_index = blocka.nr + 1;
- snew(blocka.index, blocka.nalloc_index);
- for (i = 0; i <= block->nr; i++)
- {
- blocka.index[i] = block->index[i];
- }
- blocka.nra = block->index[block->nr];
- blocka.nalloc_a = blocka.nra;
- snew(blocka.a, blocka.nalloc_a);
- for (i = 0; i < blocka.nra; i++)
- {
- blocka.a[i] = i;
- }
-
- return blocka;
-}
-
-typedef struct
-{
- int nconstr;
- int index[10];
-} pd_constraintlist_t;
-
-
-static void
-find_constraint_range_recursive(pd_constraintlist_t * constraintlist,
- int thisatom,
- int depth,
- int * min_atomid,
- int * max_atomid)
-{
- int i, j;
- int nconstr;
-
- for (i = 0; i < constraintlist[thisatom].nconstr; i++)
- {
- j = constraintlist[thisatom].index[i];
-
- *min_atomid = (j < *min_atomid) ? j : *min_atomid;
- *max_atomid = (j > *max_atomid) ? j : *max_atomid;
-
- if (depth > 0)
- {
- find_constraint_range_recursive(constraintlist, j, depth-1, min_atomid, max_atomid);
- }
- }
-}
-
-static void
-pd_determine_constraints_range(t_inputrec * ir,
- int natoms,
- t_ilist * ilist,
- int hid[],
- int * min_nodeid,
- int * max_nodeid)
-{
- int i, j, k;
- int nratoms;
- int depth;
- int ai, aj;
- int min_atomid, max_atomid;
- pd_constraintlist_t *constraintlist;
-
- nratoms = interaction_function[F_CONSTR].nratoms;
- depth = ir->nProjOrder;
-
- snew(constraintlist, natoms);
-
- /* Make a list of all the connections */
- for (i = 0; i < ilist->nr; i += nratoms+1)
- {
- ai = ilist->iatoms[i+1];
- aj = ilist->iatoms[i+2];
- constraintlist[ai].index[constraintlist[ai].nconstr++] = aj;
- constraintlist[aj].index[constraintlist[aj].nconstr++] = ai;
- }
-
- for (i = 0; i < natoms; i++)
- {
- min_atomid = i;
- max_atomid = i;
-
- find_constraint_range_recursive(constraintlist, i, depth, &min_atomid, &max_atomid);
-
- min_nodeid[i] = hid[min_atomid];
- max_nodeid[i] = hid[max_atomid];
- }
- sfree(constraintlist);
-}
-
-
-void split_top(FILE *fp, int nnodes, gmx_localtop_t *top, t_inputrec *ir, t_block *mols,
- real *capacity, int *multinr_cgs, int **multinr_nre, int *left_range, int * right_range)
-{
- int natoms, i, j, k, mj, atom, maxatom, sstart, send, bstart, nodeid;
- t_blocka sblock;
- int *homeind;
- int ftype, nvsite_constr, nra, nrd;
- t_iatom *ia;
- int minhome, ihome, minidx;
- int *constr_min_nodeid;
- int *constr_max_nodeid;
-
- if (nnodes <= 1)
- {
- return;
- }
-
- natoms = mols->index[mols->nr];
-
- if (fp)
- {
- fprintf(fp, "splitting topology...\n");
- }
-
-/*#define MOL_BORDER*/
-/*Removed the above to allow splitting molecules with h-bond constraints
- over processors. The results in DP are the same. */
- init_blocka(&sblock);
- if (ir->eConstrAlg != econtLINCS)
- {
-#ifndef MOL_BORDER
- /* Make a special shake block that includes settles */
- gen_sblocks(fp, 0, natoms, &top->idef, &sblock, TRUE);
-#else
- sblock = block2blocka(mols);
-#endif
- }
-
- split_blocks(fp, ir, nnodes, &top->cgs, &sblock, capacity, multinr_cgs);
-
- homeind = home_index(nnodes, &top->cgs, multinr_cgs);
-
- snew(constr_min_nodeid, natoms);
- snew(constr_max_nodeid, natoms);
-
- if (top->idef.il[F_CONSTR].nr > 0)
- {
- pd_determine_constraints_range(ir, natoms, &top->idef.il[F_CONSTR], homeind, constr_min_nodeid, constr_max_nodeid);
- }
- else
- {
- /* Not 100% necessary, but it is a bad habit to have uninitialized arrays around... */
- for (i = 0; i < natoms; i++)
- {
- constr_min_nodeid[i] = constr_max_nodeid[i] = homeind[i];
- }
- }
-
- /* Default limits (no communication) for PD constraints */
- left_range[0] = 0;
- for (i = 1; i < nnodes; i++)
- {
- left_range[i] = top->cgs.index[multinr_cgs[i-1]];
- right_range[i-1] = left_range[i]-1;
- }
- right_range[nnodes-1] = top->cgs.index[multinr_cgs[nnodes-1]]-1;
-
- for (j = 0; (j < F_NRE); j++)
- {
- split_force2(ir, nnodes, homeind, j, &top->idef.il[j], multinr_nre[j], constr_min_nodeid, constr_max_nodeid,
- left_range, right_range);
- }
-
- sfree(constr_min_nodeid);
- sfree(constr_max_nodeid);
-
- sfree(homeind);
- done_blocka(&sblock);
-}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff