``GMX_NOOPTIMIZEDKERNELS``
deprecated, use ``GMX_DISABLE_SIMD_KERNELS`` instead.
-``GMX_NO_ALLVSALL``
- disables optimized all-vs-all kernels.
-
``GMX_NO_CART_REORDER``
used in initializing domain decomposition communicators. Rank reordering
is default, but can be switched off with this environment variable.
+++ /dev/null
-/*
- * This file is part of the GROMACS molecular simulation package.
- *
- * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2009, The GROMACS Development Team.
- * Copyright (c) 2013,2014,2015,2017,2018, 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.
- *
- * GROMACS is distributed in the hope that it will be useful,
- * but WITHOUT ANY WARRANTY; without even the implied warranty of
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
- * Lesser General Public License for more details.
- *
- * You should have received a copy of the GNU Lesser General Public
- * License along with GROMACS; if not, see
- * http://www.gnu.org/licenses, or write to the Free Software Foundation,
- * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * 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.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
- */
-#include "gmxpre.h"
-
-#include "nb_kernel_allvsall.h"
-
-#include "config.h"
-
-#include <cmath>
-
-#include "gromacs/gmxlib/nrnb.h"
-#include "gromacs/math/functions.h"
-#include "gromacs/topology/block.h"
-#include "gromacs/utility/real.h"
-#include "gromacs/utility/smalloc.h"
-
-typedef struct
-{
- real ** pvdwparam;
- int * jindex;
- int ** exclusion_mask;
-}
-gmx_allvsall_data_t;
-
-static int
-calc_maxoffset(int i, int natoms)
-{
- int maxoffset;
-
- if ((natoms % 2) == 1)
- {
- /* Odd number of atoms, easy */
- maxoffset = natoms/2;
- }
- else if ((natoms % 4) == 0)
- {
- /* Multiple of four is hard */
- if (i < natoms/2)
- {
- if ((i % 2) == 0)
- {
- maxoffset = natoms/2;
- }
- else
- {
- maxoffset = natoms/2-1;
- }
- }
- else
- {
- if ((i % 2) == 1)
- {
- maxoffset = natoms/2;
- }
- else
- {
- maxoffset = natoms/2-1;
- }
- }
- }
- else
- {
- /* natoms/2 = odd */
- if ((i % 2) == 0)
- {
- maxoffset = natoms/2;
- }
- else
- {
- maxoffset = natoms/2-1;
- }
- }
-
- return maxoffset;
-}
-
-
-static void
-setup_exclusions_and_indices(gmx_allvsall_data_t * aadata,
- const t_blocka * excl,
- int natoms)
-{
- int i, j, k, iexcl;
- int nj0, nj1;
- int max_offset;
- int max_excl_offset;
-
- /* This routine can appear to be a bit complex, but it is mostly book-keeping.
- * To enable the fast all-vs-all kernel we need to be able to stream through all coordinates
- * whether they should interact or not.
- *
- * To avoid looping over the exclusions, we create a simple mask that is 1 if the interaction
- * should be present, otherwise 0. Since exclusions typically only occur when i & j are close,
- * we create a jindex array with three elements per i atom: the starting point, the point to
- * which we need to check exclusions, and the end point.
- * This way we only have to allocate a short exclusion mask per i atom.
- */
-
- /* Allocate memory for our modified jindex array */
- snew(aadata->jindex, 3*natoms);
-
- /* Pointer to lists with exclusion masks */
- snew(aadata->exclusion_mask, natoms);
-
- for (i = 0; i < natoms; i++)
- {
- /* Start */
- aadata->jindex[3*i] = i+1;
- max_offset = calc_maxoffset(i, natoms);
-
- /* Exclusions */
- nj0 = excl->index[i];
- nj1 = excl->index[i+1];
-
- /* first check the max range */
- max_excl_offset = -1;
-
- for (j = nj0; j < nj1; j++)
- {
- iexcl = excl->a[j];
-
- k = iexcl - i;
-
- if (k+natoms <= max_offset)
- {
- k += natoms;
- }
-
- max_excl_offset = (k > max_excl_offset) ? k : max_excl_offset;
- }
-
- max_excl_offset = (max_offset < max_excl_offset) ? max_offset : max_excl_offset;
-
- aadata->jindex[3*i+1] = i+1+max_excl_offset;
-
-
- snew(aadata->exclusion_mask[i], max_excl_offset);
- /* Include everything by default */
- for (j = 0; j < max_excl_offset; j++)
- {
- /* Use all-ones to mark interactions that should be present, compatible with SSE */
- aadata->exclusion_mask[i][j] = 0xFFFFFFFF;
- }
-
- /* Go through exclusions again */
- for (j = nj0; j < nj1; j++)
- {
- iexcl = excl->a[j];
-
- k = iexcl - i;
-
- if (k+natoms <= max_offset)
- {
- k += natoms;
- }
-
- if (k > 0 && k <= max_excl_offset)
- {
- /* Excluded, kill it! */
- aadata->exclusion_mask[i][k-1] = 0;
- }
- }
-
- /* End */
- aadata->jindex[3*i+2] = i+1+max_offset;
- }
-}
-
-static void
-setup_aadata(gmx_allvsall_data_t ** p_aadata,
- const t_blocka * excl,
- int natoms,
- const int * type,
- int ntype,
- const real * pvdwparam)
-{
- int i, j, idx;
- gmx_allvsall_data_t *aadata;
- real *p;
-
- snew(aadata, 1);
- *p_aadata = aadata;
-
- /* Generate vdw params */
- snew(aadata->pvdwparam, ntype);
-
- for (i = 0; i < ntype; i++)
- {
- snew(aadata->pvdwparam[i], 2*natoms);
- p = aadata->pvdwparam[i];
-
- /* Lets keep it simple and use multiple steps - first create temp. c6/c12 arrays */
- for (j = 0; j < natoms; j++)
- {
- idx = i*ntype+type[j];
- p[2*j] = pvdwparam[2*idx];
- p[2*j+1] = pvdwparam[2*idx+1];
- }
- }
-
- setup_exclusions_and_indices(aadata, excl, natoms);
-}
-
-
-
-void
-nb_kernel_allvsall(t_nblist gmx_unused * nlist,
- rvec * xx,
- rvec * ff,
- struct t_forcerec * fr,
- t_mdatoms * mdatoms,
- nb_kernel_data_t * kernel_data,
- t_nrnb * nrnb)
-{
- gmx_allvsall_data_t *aadata;
- int natoms;
- int ni0, ni1;
- int nj0, nj1, nj2;
- int i, j, k;
- real * charge;
- int * type;
- real facel;
- real * pvdw;
- int ggid;
- int * mask;
-
- real ix, iy, iz, iq;
- real fix, fiy, fiz;
- real jx, jy, jz, qq;
- real dx, dy, dz;
- real tx, ty, tz;
- real rsq, rinv, rinvsq, rinvsix;
- real vcoul, vctot;
- real c6, c12, Vvdw6, Vvdw12, Vvdwtot;
- real fscal;
- const t_blocka *excl;
- real * f;
- real * x;
- real * Vvdw;
- real * Vc;
-
- x = xx[0];
- f = ff[0];
- charge = mdatoms->chargeA;
- type = mdatoms->typeA;
- facel = fr->ic->epsfac;
- natoms = mdatoms->nr;
- ni0 = 0;
- ni1 = mdatoms->homenr;
- aadata = reinterpret_cast<gmx_allvsall_data_t *>(fr->AllvsAll_work);
- excl = kernel_data->exclusions;
-
- Vc = kernel_data->energygrp_elec;
- Vvdw = kernel_data->energygrp_vdw;
-
- if (aadata == nullptr)
- {
- setup_aadata(&aadata, excl, natoms, type, fr->ntype, fr->nbfp);
- fr->AllvsAll_work = aadata;
- }
-
- for (i = ni0; i < ni1; i++)
- {
- /* We assume shifts are NOT used for all-vs-all interactions */
-
- /* Load i atom data */
- ix = x[3*i];
- iy = x[3*i+1];
- iz = x[3*i+2];
- iq = facel*charge[i];
-
- pvdw = aadata->pvdwparam[type[i]];
-
- /* Zero the potential energy for this list */
- Vvdwtot = 0.0;
- vctot = 0.0;
-
- /* Clear i atom forces */
- fix = 0.0;
- fiy = 0.0;
- fiz = 0.0;
-
- /* Load limits for loop over neighbors */
- nj0 = aadata->jindex[3*i];
- nj1 = aadata->jindex[3*i+1];
- nj2 = aadata->jindex[3*i+2];
-
- mask = aadata->exclusion_mask[i];
-
- /* Prologue part, including exclusion mask */
- for (j = nj0; j < nj1; j++, mask++)
- {
- if (*mask != 0)
- {
- k = j%natoms;
-
- /* load j atom coordinates */
- jx = x[3*k];
- jy = x[3*k+1];
- jz = x[3*k+2];
-
- /* Calculate distance */
- dx = ix - jx;
- dy = iy - jy;
- dz = iz - jz;
- rsq = dx*dx+dy*dy+dz*dz;
-
- /* Calculate 1/r and 1/r2 */
- rinv = 1.0/sqrt(rsq);
- rinvsq = rinv*rinv;
-
- /* Load parameters for j atom */
- qq = iq*charge[k];
- c6 = pvdw[2*k];
- c12 = pvdw[2*k+1];
-
- /* Coulomb interaction */
- vcoul = qq*rinv;
- vctot = vctot+vcoul;
-
- /* Lennard-Jones interaction */
- rinvsix = rinvsq*rinvsq*rinvsq;
- Vvdw6 = c6*rinvsix;
- Vvdw12 = c12*rinvsix*rinvsix;
- Vvdwtot = Vvdwtot+Vvdw12-Vvdw6;
- fscal = (vcoul+12.0*Vvdw12-6.0*Vvdw6)*rinvsq;
-
- /* Calculate temporary vectorial force */
- tx = fscal*dx;
- ty = fscal*dy;
- tz = fscal*dz;
-
- /* Increment i atom force */
- fix = fix + tx;
- fiy = fiy + ty;
- fiz = fiz + tz;
-
- /* Decrement j atom force */
- f[3*k] = f[3*k] - tx;
- f[3*k+1] = f[3*k+1] - ty;
- f[3*k+2] = f[3*k+2] - tz;
- }
- /* Inner loop uses 38 flops/iteration */
- }
-
- /* Main part, no exclusions */
- for (j = nj1; j < nj2; j++)
- {
- k = j%natoms;
-
- /* load j atom coordinates */
- jx = x[3*k];
- jy = x[3*k+1];
- jz = x[3*k+2];
-
- /* Calculate distance */
- dx = ix - jx;
- dy = iy - jy;
- dz = iz - jz;
- rsq = dx*dx+dy*dy+dz*dz;
-
- /* Calculate 1/r and 1/r2 */
- rinv = 1.0/sqrt(rsq);
- rinvsq = rinv*rinv;
-
- /* Load parameters for j atom */
- qq = iq*charge[k];
- c6 = pvdw[2*k];
- c12 = pvdw[2*k+1];
-
- /* Coulomb interaction */
- vcoul = qq*rinv;
- vctot = vctot+vcoul;
-
- /* Lennard-Jones interaction */
- rinvsix = rinvsq*rinvsq*rinvsq;
- Vvdw6 = c6*rinvsix;
- Vvdw12 = c12*rinvsix*rinvsix;
- Vvdwtot = Vvdwtot+Vvdw12-Vvdw6;
- fscal = (vcoul+12.0*Vvdw12-6.0*Vvdw6)*rinvsq;
-
- /* Calculate temporary vectorial force */
- tx = fscal*dx;
- ty = fscal*dy;
- tz = fscal*dz;
-
- /* Increment i atom force */
- fix = fix + tx;
- fiy = fiy + ty;
- fiz = fiz + tz;
-
- /* Decrement j atom force */
- f[3*k] = f[3*k] - tx;
- f[3*k+1] = f[3*k+1] - ty;
- f[3*k+2] = f[3*k+2] - tz;
-
- /* Inner loop uses 38 flops/iteration */
- }
-
- f[3*i] += fix;
- f[3*i+1] += fiy;
- f[3*i+2] += fiz;
-
- /* Add potential energies to the group for this list */
- ggid = 0;
-
- Vc[ggid] = Vc[ggid] + vctot;
- Vvdw[ggid] = Vvdw[ggid] + Vvdwtot;
-
- /* Outer loop uses 6 flops/iteration */
- }
-
- /* 12 flops per outer iteration
- * 19 flops per inner iteration
- */
- inc_nrnb(nrnb, eNR_NBKERNEL_ELEC_VDW_VF, (ni1-ni0)*12 + gmx::exactDiv(natoms*(natoms-1), 2)*19);
-}
+++ /dev/null
-/*
- * This file is part of the GROMACS molecular simulation package.
- *
- * Copyright (c) 2012,2014,2015,2017,2018, 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.
- *
- * GROMACS is distributed in the hope that it will be useful,
- * but WITHOUT ANY WARRANTY; without even the implied warranty of
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
- * Lesser General Public License for more details.
- *
- * You should have received a copy of the GNU Lesser General Public
- * License along with GROMACS; if not, see
- * http://www.gnu.org/licenses, or write to the Free Software Foundation,
- * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * 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.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
- */
-#ifndef _NB_KERNEL_ALLVSALL_H
-#define _NB_KERNEL_ALLVSALL_H
-
-#include "config.h"
-
-#include "gromacs/gmxlib/nrnb.h"
-#include "gromacs/gmxlib/nonbonded/nb_kernel.h"
-#include "gromacs/math/vectypes.h"
-#include "gromacs/mdtypes/mdatom.h"
-#include "gromacs/mdtypes/nblist.h"
-
-void
-nb_kernel_allvsall(t_nblist * nlist,
- rvec * x,
- rvec * f,
- struct t_forcerec * fr,
- t_mdatoms * mdatoms,
- nb_kernel_data_t * kernel_data,
- t_nrnb * nrnb);
-
-#endif
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, 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.
kernel_data.lambda = lambda;
kernel_data.dvdl = dvdl;
- if (fr->bAllvsAll)
- {
- gmx_incons("All-vs-all kernels have not been implemented in version 4.6");
- }
-
if (eNL >= 0)
{
i0 = eNL;
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, 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.
{ "NB Generic kernel", 1 },
{ "NB Generic charge grp kernel", 1 },
{ "NB Free energy kernel", 1 },
- { "NB All-vs-all", 1 },
{ "Pair Search distance check", 9 }, /* nbnxn pair dist. check */
/* nbnxn kernel flops are based on inner-loops without exclusion checks.
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, 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.
eNR_NBKERNEL_FREE_ENERGY, /* Add other generic kernels _before_ the free energy one */
eNR_NBKERNEL_TOTAL_NR,
- eNR_NBKERNEL_ALLVSALL = eNR_NBKERNEL_TOTAL_NR, // Reuse the symbolic constant that indicates the last kernel
- eNR_NBNXN_DIST2,
+ eNR_NBNXN_DIST2 = eNR_NBKERNEL_TOTAL_NR, // Reuse the symbolic constant that indicates the last kernel
eNR_NBNXN_LJ_RF, eNR_NBNXN_LJ_RF_E,
eNR_NBNXN_LJ_TAB, eNR_NBNXN_LJ_TAB_E,
eNR_NBNXN_LJ_EWALD, eNR_NBNXN_LJ_EWALD_E,
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, 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.
return cutoff;
}
-gmx_bool can_use_allvsall(const t_inputrec *ir, gmx_bool bPrintNote, const t_commrec *cr, FILE *fp)
-{
- gmx_bool bAllvsAll;
-
- bAllvsAll =
- (
- ir->rlist == 0 &&
- ir->rcoulomb == 0 &&
- ir->rvdw == 0 &&
- ir->ePBC == epbcNONE &&
- ir->vdwtype == evdwCUT &&
- ir->coulombtype == eelCUT &&
- ir->efep == efepNO &&
- getenv("GMX_NO_ALLVSALL") == nullptr
- );
-
- if (bAllvsAll && ir->opts.ngener > 1)
- {
- const char *note = "NOTE: Can not use all-vs-all force loops, because there are multiple energy monitor groups; you might get significantly higher performance when using only a single energy monitor group.\n";
-
- if (bPrintNote)
- {
- if (fp != nullptr)
- {
- fprintf(fp, "\n%s\n", note);
- }
- }
- bAllvsAll = FALSE;
- }
-
- if (bAllvsAll && fp && MASTER(cr))
- {
- fprintf(fp, "\nUsing SIMD all-vs-all kernels.\n\n");
- }
-
- return bAllvsAll;
-}
-
-
gmx_bool nbnxn_simd_supported(const gmx::MDLogger &mdlog,
const t_inputrec *ir)
{
fr->bBHAM = (mtop->ffparams.functype[0] == F_BHAM);
- /* Check if we can/should do all-vs-all kernels */
- fr->bAllvsAll = can_use_allvsall(ir, FALSE, nullptr, nullptr);
- fr->AllvsAll_work = nullptr;
-
- /* All-vs-all kernels have not been implemented in 4.6 and later.
- * See Redmine #1249. */
- if (fr->bAllvsAll)
- {
- fr->bAllvsAll = FALSE;
- if (fp != nullptr)
- {
- fprintf(fp,
- "\nYour simulation settings would have triggered the efficient all-vs-all\n"
- "kernels in GROMACS 4.5, but these have not been implemented in GROMACS\n"
- "4.6 and 5.x. If performance is important, please use GROMACS 4.5.7\n"
- "or try cutoff-scheme = Verlet.\n\n");
- }
- }
-
/* Neighbour searching stuff */
fr->cutoff_scheme = ir->cutoff_scheme;
fr->bGrid = (ir->ns_type == ensGRID);
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, 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.
* with the type of kernel indicated.
*/
-gmx_bool can_use_allvsall(const t_inputrec *ir,
- gmx_bool bPrintNote, const t_commrec *cr, FILE *fp);
-/* Returns if we can use all-vs-all loops.
- * If bPrintNote==TRUE, prints a note, if necessary, to stderr
- * and fp (if !=NULL) on the master node.
- */
-
gmx_bool nbnxn_simd_supported(const gmx::MDLogger &mdlog,
const t_inputrec *ir);
/* Return if CPU SIMD support exists for the given inputrec
nonbonded_verlet_t *nbv = fr->nbv;
bStateChanged = ((flags & GMX_FORCE_STATECHANGED) != 0);
- bNS = ((flags & GMX_FORCE_NS) != 0) && (!fr->bAllvsAll);
+ bNS = ((flags & GMX_FORCE_NS) != 0);
bFillGrid = (bNS && bStateChanged);
bCalcCGCM = (bFillGrid && !DOMAINDECOMP(cr));
bDoForces = ((flags & GMX_FORCE_FORCES) != 0);
}
bStateChanged = ((flags & GMX_FORCE_STATECHANGED) != 0);
- bNS = ((flags & GMX_FORCE_NS) != 0) && (!fr->bAllvsAll);
+ bNS = ((flags & GMX_FORCE_NS) != 0);
/* Should we perform the long-range nonbonded evaluation inside the neighborsearching? */
bFillGrid = (bNS && bStateChanged);
bCalcCGCM = (bFillGrid && !DOMAINDECOMP(cr));
gmx_fatal(FARGS, "The .mdp file specified an energy mininization or normal mode algorithm, and these are not compatible with mdrun -rerun");
}
- if (can_use_allvsall(inputrec, TRUE, cr, fplog) && DOMAINDECOMP(cr))
- {
- gmx_fatal(FARGS, "All-vs-all loops do not work with domain decomposition, use a single MPI rank");
- }
-
if (!(EEL_PME(inputrec->coulombtype) || EVDW_PME(inputrec->vdwtype)))
{
if (domdecOptions.numPmeRanks > 0)
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018,2019, 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.
int nbkernel_elec_modifier;
int nbkernel_vdw_modifier;
- /* Use special N*N kernels? */
- gmx_bool bAllvsAll;
- /* Private work data */
- void *AllvsAll_work;
-
/* Cut-Off stuff.
* Infinite cut-off's will be GMX_CUTOFF_INF (unlike in t_inputrec: 0).
*/
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff