-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2012,2013,2014, 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.
+ *
+ * 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 "config.h"
-#include "typedefs.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/mdlib/nb_verlet.h"
+#include "gromacs/mdlib/nbnxn_simd.h"
#ifdef {0}
-{1}
-#include "gmx_simd_macros.h"
-#include "gmx_simd_vec.h"
+{1}#include "gromacs/simd/vector_operations.h"
+
{2}
#define GMX_SIMD_J_UNROLL_SIZE {3}
#include "{4}"
-#include "../nbnxn_kernel_common.h"
-#include "gmx_omp_nthreads.h"
-#include "types/force_flags.h"
+
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/types/force_flags.h"
+#include "gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h"
+#include "gromacs/utility/fatalerror.h"
/*! \brief Kinds of electrostatic treatments in SIMD Verlet kernels
*/
enum {{
- coultRF, coultTAB, coultTAB_TWIN, coultEWALD, coultEWALD_TWIN, coultNR
+ coulktRF, coulktTAB, coulktTAB_TWIN, coulktEWALD, coulktEWALD_TWIN, coulktNR
+}};
+
+/*! \brief Kinds of Van der Waals treatments in SIMD Verlet kernels
+ */
+enum {{
+ vdwktLJCUT_COMBGEOM, vdwktLJCUT_COMBLB, vdwktLJCUT_COMBNONE, vdwktLJFORCESWITCH, vdwktLJPOTSWITCH, vdwktLJEWALDCOMBGEOM, vdwktNR
}};
-/* Declare and define the kernel function pointer lookup tables. */
-static p_nbk_func_ener p_nbk_ener[coultNR][ljcrNR] =
+/* Declare and define the kernel function pointer lookup tables.
+ * The minor index of the array goes over both the LJ combination rules,
+ * which is only supported by plain cut-off, and the LJ switch/PME functions.
+ */
+static p_nbk_func_noener p_nbk_noener[coulktNR][vdwktNR] =
{7}
-static p_nbk_func_ener p_nbk_energrp[coultNR][ljcrNR] =
+static p_nbk_func_ener p_nbk_ener[coulktNR][vdwktNR] =
{8}
-static p_nbk_func_noener p_nbk_noener[coultNR][ljcrNR] =
+static p_nbk_func_ener p_nbk_energrp[coulktNR][vdwktNR] =
{9}
static void
const real *VSvdw, const real *VSc,
real *Vvdw, real *Vc)
{{
- const int unrollj = GMX_SIMD_WIDTH_HERE/GMX_SIMD_J_UNROLL_SIZE;
+ const int unrollj = GMX_SIMD_REAL_WIDTH/GMX_SIMD_J_UNROLL_SIZE;
const int unrollj_half = unrollj/2;
int ng_p2, i, j, j0, j1, c, s;
#else /* {0} */
-#include "gmx_fatal.h"
+#include "gromacs/utility/fatalerror.h"
#endif /* {0} */
{{
int nnbl;
nbnxn_pairlist_t **nbl;
- int coult;
+ int coulkt, vdwkt = 0;
int nb;
+ int nthreads gmx_unused;
nnbl = nbl_list->nnbl;
nbl = nbl_list->nbl;
if (EEL_RF(ic->eeltype) || ic->eeltype == eelCUT)
{{
- coult = coultRF;
+ coulkt = coulktRF;
}}
else
{{
{{
if (ic->rcoulomb == ic->rvdw)
{{
- coult = coultTAB;
+ coulkt = coulktTAB;
}}
else
{{
- coult = coultTAB_TWIN;
+ coulkt = coulktTAB_TWIN;
}}
}}
else
{{
if (ic->rcoulomb == ic->rvdw)
{{
- coult = coultEWALD;
+ coulkt = coulktEWALD;
}}
else
{{
- coult = coultEWALD_TWIN;
+ coulkt = coulktEWALD_TWIN;
}}
}}
}}
-#pragma omp parallel for schedule(static) num_threads(gmx_omp_nthreads_get(emntNonbonded))
+ if (ic->vdwtype == evdwCUT)
+ {{
+ switch (ic->vdw_modifier)
+ {{
+ case eintmodNONE:
+ case eintmodPOTSHIFT:
+ switch (nbat->comb_rule)
+ {{
+ case ljcrGEOM: vdwkt = vdwktLJCUT_COMBGEOM; break;
+ case ljcrLB: vdwkt = vdwktLJCUT_COMBLB; break;
+ case ljcrNONE: vdwkt = vdwktLJCUT_COMBNONE; break;
+ default: gmx_incons("Unknown combination rule");
+ }}
+ break;
+ case eintmodFORCESWITCH:
+ vdwkt = vdwktLJFORCESWITCH;
+ break;
+ case eintmodPOTSWITCH:
+ vdwkt = vdwktLJPOTSWITCH;
+ break;
+ default:
+ gmx_incons("Unsupported VdW interaction modifier");
+ }}
+ }}
+ else if (ic->vdwtype == evdwPME)
+ {{
+ if (ic->ljpme_comb_rule == eljpmeLB)
+ {{
+ gmx_incons("The nbnxn SIMD kernels don't suport LJ-PME with LB");
+ }}
+ vdwkt = vdwktLJEWALDCOMBGEOM;
+ }}
+ else
+ {{
+ gmx_incons("Unsupported VdW interaction type");
+ }}
+
+ nthreads = gmx_omp_nthreads_get(emntNonbonded);
+#pragma omp parallel for schedule(static) num_threads(nthreads)
for (nb = 0; nb < nnbl; nb++)
{{
nbnxn_atomdata_output_t *out;
if (!(force_flags & GMX_FORCE_ENERGY))
{{
/* Don't calculate energies */
- p_nbk_noener[coult][nbat->comb_rule](nbl[nb], nbat,
- ic,
- shift_vec,
- out->f,
- fshift_p);
+ p_nbk_noener[coulkt][vdwkt](nbl[nb], nbat,
+ ic,
+ shift_vec,
+ out->f,
+ fshift_p);
}}
else if (out->nV == 1)
{{
out->Vvdw[0] = 0;
out->Vc[0] = 0;
- p_nbk_ener[coult][nbat->comb_rule](nbl[nb], nbat,
- ic,
- shift_vec,
- out->f,
- fshift_p,
- out->Vvdw,
- out->Vc);
+ p_nbk_ener[coulkt][vdwkt](nbl[nb], nbat,
+ ic,
+ shift_vec,
+ out->f,
+ fshift_p,
+ out->Vvdw,
+ out->Vc);
}}
else
{{
out->VSc[i] = 0;
}}
- p_nbk_energrp[coult][nbat->comb_rule](nbl[nb], nbat,
- ic,
- shift_vec,
- out->f,
- fshift_p,
- out->VSvdw,
- out->VSc);
+ p_nbk_energrp[coulkt][vdwkt](nbl[nb], nbat,
+ ic,
+ shift_vec,
+ out->f,
+ fshift_p,
+ out->VSvdw,
+ out->VSc);
reduce_group_energies(nbat->nenergrp, nbat->neg_2log,
out->VSvdw, out->VSc,
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff