/*
- * This source code is part of
- *
- * G R O M A C S
+ * 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) 2001-2009, The GROMACS Development Team.
+ * Copyright (c) 2012,2014, 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 a library for molecular simulation and trajectory analysis,
- * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
- * a full list of developers and information, check out http://www.gromacs.org
+ * 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.
*
- * This program 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 of the License, or (at your option) any
- * later version.
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- * templates or use macros or inline functions from this file, or you compile
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- * the GNU Lesser General Public License.
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
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*
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+ * consider that scientific software is very special. Version
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+ * consider code for inclusion in the official distribution, but
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+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
- * To help fund GROMACS development, we humbly ask that you cite
- * the papers people have written on it - you can find them on the website!
+ * 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 <math.h>
-#include "types/simple.h"
+#include "gromacs/legacyheaders/types/simple.h"
-#include "vec.h"
-#include "smalloc.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/utility/smalloc.h"
-#include "partdec.h"
-#include "network.h"
-#include "physics.h"
-#include "genborn.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/genborn.h"
#include "genborn_allvsall.h"
-#if ( (defined(GMX_IA32_SSE2) || defined(GMX_X86_64_SSE2) || defined(GMX_SSE2)) && defined(GMX_DOUBLE) )
+#if 0 && defined (GMX_SIMD_X86_SSE2_OR_HIGHER)
#include <gmx_sse2_double.h>
-typedef struct
+typedef struct
{
- int * jindex_gb;
- int ** prologue_mask_gb;
- int ** epilogue_mask;
- int * imask;
+ int * jindex_gb;
+ int ** prologue_mask_gb;
+ int ** epilogue_mask;
+ int * imask;
double * gb_radius;
double * workparam;
double * work;
double * y_align;
double * z_align;
double * fx_align;
- double * fy_align;
- double * fz_align;
-}
+ double * fy_align;
+ double * fz_align;
+}
gmx_allvsallgb2_data_t;
-static int
-calc_maxoffset(int i,int natoms)
+static int
+calc_maxoffset(int i, int natoms)
{
int maxoffset;
-
+
if ((natoms % 2) == 1)
{
/* Odd number of atoms, easy */
{
if ((i % 2) == 0)
{
- maxoffset=natoms/2;
+ maxoffset = natoms/2;
}
else
{
- maxoffset=natoms/2-1;
+ maxoffset = natoms/2-1;
}
}
else
{
if ((i % 2) == 1)
{
- maxoffset=natoms/2;
+ maxoffset = natoms/2;
}
else
{
- maxoffset=natoms/2-1;
+ maxoffset = natoms/2-1;
}
}
}
/* natoms/2 = odd */
if ((i % 2) == 0)
{
- maxoffset=natoms/2;
+ maxoffset = natoms/2;
}
else
{
- maxoffset=natoms/2-1;
+ maxoffset = natoms/2-1;
}
}
-
+
return maxoffset;
}
static void
-setup_gb_exclusions_and_indices(gmx_allvsallgb2_data_t * aadata,
- t_ilist * ilist,
- int start,
- int end,
- int natoms,
+setup_gb_exclusions_and_indices(gmx_allvsallgb2_data_t * aadata,
+ t_ilist * ilist,
+ int start,
+ int end,
+ int natoms,
gmx_bool bInclude12,
gmx_bool bInclude13,
gmx_bool bInclude14)
{
- int i,j,k,tp;
- int a1,a2;
- int ni0,ni1,nj0,nj1,nj;
- int imin,imax,iexcl;
- int max_offset;
- int max_excl_offset;
- int firstinteraction;
- int ibase;
+ int i, j, k, tp;
+ int a1, a2;
+ int ni0, ni1, nj0, nj1, nj;
+ int imin, imax, iexcl;
+ int max_offset;
+ int max_excl_offset;
+ int firstinteraction;
+ int ibase;
int *pi;
-
+
/* 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.
+ * 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,
* which we need to check exclusions, and the end point.
* This way we only have to allocate a short exclusion mask per i atom.
*/
-
+
ni0 = (start/UNROLLI)*UNROLLI;
ni1 = ((end+UNROLLI-1)/UNROLLI)*UNROLLI;
-
+
/* Set the interaction mask to only enable the i atoms we want to include */
- snew(pi,2*(natoms+UNROLLI+2*SIMD_WIDTH));
+ snew(pi, 2*(natoms+UNROLLI+2*SIMD_WIDTH));
aadata->imask = (int *) (((size_t) pi + 16) & (~((size_t) 15)));
- for(i=0;i<natoms+UNROLLI;i++)
+ for (i = 0; i < natoms+UNROLLI; i++)
{
- aadata->imask[2*i] = (i>=start && i<end) ? 0xFFFFFFFF : 0;
- aadata->imask[2*i+1] = (i>=start && i<end) ? 0xFFFFFFFF : 0;
+ aadata->imask[2*i] = (i >= start && i < end) ? 0xFFFFFFFF : 0;
+ aadata->imask[2*i+1] = (i >= start && i < end) ? 0xFFFFFFFF : 0;
}
-
+
/* Allocate memory for our modified jindex array */
- snew(aadata->jindex_gb,4*(natoms+UNROLLI));
- for(i=0;i<4*(natoms+UNROLLI);i++)
+ snew(aadata->jindex_gb, 4*(natoms+UNROLLI));
+ for (i = 0; i < 4*(natoms+UNROLLI); i++)
{
aadata->jindex_gb[i] = 0;
}
-
+
/* Create the exclusion masks for the prologue part */
- snew(aadata->prologue_mask_gb,natoms+UNROLLI); /* list of pointers */
-
+ snew(aadata->prologue_mask_gb, natoms+UNROLLI); /* list of pointers */
+
/* First zero everything to avoid uninitialized data */
- for(i=0;i<natoms+UNROLLI;i++)
+ for (i = 0; i < natoms+UNROLLI; i++)
{
aadata->prologue_mask_gb[i] = NULL;
}
-
+
/* Calculate the largest exclusion range we need for each UNROLLI-tuplet of i atoms. */
- for(ibase=ni0;ibase<ni1;ibase+=UNROLLI)
- {
+ for (ibase = ni0; ibase < ni1; ibase += UNROLLI)
+ {
max_excl_offset = -1;
-
+
/* First find maxoffset for the next 4 atoms (or fewer if we are close to end) */
imax = ((ibase+UNROLLI) < end) ? (ibase+UNROLLI) : end;
-
+
/* Which atom is the first we (might) interact with? */
imin = natoms; /* Guaranteed to be overwritten by one of 'firstinteraction' */
- for(i=ibase;i<imax;i++)
+ for (i = ibase; i < imax; i++)
{
/* Before exclusions, which atom is the first we (might) interact with? */
firstinteraction = i+1;
- max_offset = calc_maxoffset(i,natoms);
-
- if(!bInclude12)
+ max_offset = calc_maxoffset(i, natoms);
+
+ if (!bInclude12)
{
- for(j=0;j<ilist[F_GB12].nr;j+=3)
+ for (j = 0; j < ilist[F_GB12].nr; j += 3)
{
a1 = ilist[F_GB12].iatoms[j+1];
a2 = ilist[F_GB12].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k==firstinteraction)
+
+ if (k == firstinteraction)
{
firstinteraction++;
}
}
}
- if(!bInclude13)
+ if (!bInclude13)
{
- for(j=0;j<ilist[F_GB13].nr;j+=3)
+ for (j = 0; j < ilist[F_GB13].nr; j += 3)
{
a1 = ilist[F_GB13].iatoms[j+1];
a2 = ilist[F_GB13].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k==firstinteraction)
+
+ if (k == firstinteraction)
{
firstinteraction++;
}
}
}
- if(!bInclude14)
+ if (!bInclude14)
{
- for(j=0;j<ilist[F_GB14].nr;j+=3)
+ for (j = 0; j < ilist[F_GB14].nr; j += 3)
{
a1 = ilist[F_GB14].iatoms[j+1];
a2 = ilist[F_GB14].iatoms[j+2];
- if(a1==i)
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k==firstinteraction)
+
+ if (k == firstinteraction)
{
firstinteraction++;
}
}
/* round down to j unrolling factor */
imin = (imin/UNROLLJ)*UNROLLJ;
-
- for(i=ibase;i<imax;i++)
+
+ for (i = ibase; i < imax; i++)
{
- max_offset = calc_maxoffset(i,natoms);
-
- if(!bInclude12)
+ max_offset = calc_maxoffset(i, natoms);
+
+ if (!bInclude12)
{
- for(j=0;j<ilist[F_GB12].nr;j+=3)
+ for (j = 0; j < ilist[F_GB12].nr; j += 3)
{
a1 = ilist[F_GB12].iatoms[j+1];
a2 = ilist[F_GB12].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k<imin)
+
+ if (k < imin)
{
k += natoms;
}
-
- if(k>i+max_offset)
+
+ if (k > i+max_offset)
{
continue;
}
-
+
k = k - imin;
-
- if( k+natoms <= max_offset )
+
+ if (k+natoms <= max_offset)
{
- k+=natoms;
+ k += natoms;
}
max_excl_offset = (k > max_excl_offset) ? k : max_excl_offset;
}
}
- if(!bInclude13)
+ if (!bInclude13)
{
- for(j=0;j<ilist[F_GB13].nr;j+=3)
+ for (j = 0; j < ilist[F_GB13].nr; j += 3)
{
a1 = ilist[F_GB13].iatoms[j+1];
a2 = ilist[F_GB13].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k<imin)
+
+ if (k < imin)
{
k += natoms;
}
-
- if(k>i+max_offset)
+
+ if (k > i+max_offset)
{
continue;
}
-
+
k = k - imin;
-
- if( k+natoms <= max_offset )
+
+ if (k+natoms <= max_offset)
{
- k+=natoms;
+ k += natoms;
}
max_excl_offset = (k > max_excl_offset) ? k : max_excl_offset;
}
}
- if(!bInclude14)
+ if (!bInclude14)
{
- for(j=0;j<ilist[F_GB14].nr;j+=3)
+ for (j = 0; j < ilist[F_GB14].nr; j += 3)
{
a1 = ilist[F_GB14].iatoms[j+1];
a2 = ilist[F_GB14].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k<imin)
+
+ if (k < imin)
{
k += natoms;
}
-
- if(k>i+max_offset)
+
+ if (k > i+max_offset)
{
continue;
}
-
+
k = k - imin;
-
- if( k+natoms <= max_offset )
+
+ if (k+natoms <= max_offset)
{
- k+=natoms;
+ k += natoms;
}
max_excl_offset = (k > max_excl_offset) ? k : max_excl_offset;
}
}
}
-
+
/* The offset specifies the last atom to be excluded, so add one unit to get an upper loop limit */
max_excl_offset++;
/* round up to j unrolling factor */
max_excl_offset = (max_excl_offset/UNROLLJ+1)*UNROLLJ;
-
+
/* Set all the prologue masks length to this value (even for i>end) */
- for(i=ibase;i<ibase+UNROLLI;i++)
+ for (i = ibase; i < ibase+UNROLLI; i++)
{
aadata->jindex_gb[4*i] = imin;
aadata->jindex_gb[4*i+1] = imin+max_excl_offset;
- }
+ }
}
-
+
/* Now the hard part, loop over it all again to calculate the actual contents of the prologue masks */
- for(ibase=ni0;ibase<ni1;ibase+=UNROLLI)
- {
- for(i=ibase;i<ibase+UNROLLI;i++)
+ for (ibase = ni0; ibase < ni1; ibase += UNROLLI)
+ {
+ for (i = ibase; i < ibase+UNROLLI; i++)
{
- nj = aadata->jindex_gb[4*i+1] - aadata->jindex_gb[4*i];
+ nj = aadata->jindex_gb[4*i+1] - aadata->jindex_gb[4*i];
imin = aadata->jindex_gb[4*i];
-
+
/* Allocate aligned memory */
- snew(pi,2*(nj+2*SIMD_WIDTH));
+ snew(pi, 2*(nj+2*SIMD_WIDTH));
aadata->prologue_mask_gb[i] = (int *) (((size_t) pi + 16) & (~((size_t) 15)));
-
- max_offset = calc_maxoffset(i,natoms);
-
+
+ max_offset = calc_maxoffset(i, natoms);
+
/* Include interactions i+1 <= j < i+maxoffset */
- for(k=0;k<nj;k++)
+ for (k = 0; k < nj; k++)
{
j = imin + k;
-
- if( (j>i) && (j<=i+max_offset) )
+
+ if ( (j > i) && (j <= i+max_offset) )
{
aadata->prologue_mask_gb[i][2*k] = 0xFFFFFFFF;
aadata->prologue_mask_gb[i][2*k+1] = 0xFFFFFFFF;
aadata->prologue_mask_gb[i][2*k+1] = 0;
}
}
-
+
/* Clear out the explicit exclusions */
- if(i<end)
+ if (i < end)
{
- if(!bInclude12)
+ if (!bInclude12)
{
- for(j=0;j<ilist[F_GB12].nr;j+=3)
+ for (j = 0; j < ilist[F_GB12].nr; j += 3)
{
a1 = ilist[F_GB12].iatoms[j+1];
a2 = ilist[F_GB12].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k>i+max_offset)
+
+ if (k > i+max_offset)
{
continue;
}
k = k-i;
-
- if( k+natoms <= max_offset )
+
+ if (k+natoms <= max_offset)
{
- k+=natoms;
+ k += natoms;
}
-
+
k = k+i-imin;
- if(k>=0)
- {
+ if (k >= 0)
+ {
aadata->prologue_mask_gb[i][2*k] = 0;
aadata->prologue_mask_gb[i][2*k+1] = 0;
}
}
}
- if(!bInclude13)
+ if (!bInclude13)
{
- for(j=0;j<ilist[F_GB13].nr;j+=3)
+ for (j = 0; j < ilist[F_GB13].nr; j += 3)
{
a1 = ilist[F_GB13].iatoms[j+1];
a2 = ilist[F_GB13].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k>i+max_offset)
+
+ if (k > i+max_offset)
{
continue;
}
k = k-i;
-
- if( k+natoms <= max_offset )
+
+ if (k+natoms <= max_offset)
{
- k+=natoms;
+ k += natoms;
}
-
+
k = k+i-imin;
- if(k>=0)
- {
+ if (k >= 0)
+ {
aadata->prologue_mask_gb[i][2*k] = 0;
aadata->prologue_mask_gb[i][2*k+1] = 0;
}
}
}
- if(!bInclude14)
+ if (!bInclude14)
{
- for(j=0;j<ilist[F_GB14].nr;j+=3)
+ for (j = 0; j < ilist[F_GB14].nr; j += 3)
{
a1 = ilist[F_GB14].iatoms[j+1];
a2 = ilist[F_GB14].iatoms[j+2];
-
- if(a1==i)
+
+ if (a1 == i)
{
k = a2;
}
- else if(a2==i)
+ else if (a2 == i)
{
k = a1;
}
- else
+ else
{
continue;
}
-
- if(k>i+max_offset)
+
+ if (k > i+max_offset)
{
continue;
}
k = k-i;
-
- if( k+natoms <= max_offset )
+
+ if (k+natoms <= max_offset)
{
- k+=natoms;
+ k += natoms;
}
-
+
k = k+i-imin;
- if(k>=0)
- {
+ if (k >= 0)
+ {
aadata->prologue_mask_gb[i][2*k] = 0;
aadata->prologue_mask_gb[i][2*k+1] = 0;
}
}
}
}
-
+
/* Construct the epilogue mask - this just contains the check for maxoffset */
- snew(aadata->epilogue_mask,natoms+UNROLLI);
-
+ snew(aadata->epilogue_mask, natoms+UNROLLI);
+
/* First zero everything to avoid uninitialized data */
- for(i=0;i<natoms+UNROLLI;i++)
+ for (i = 0; i < natoms+UNROLLI; i++)
{
aadata->jindex_gb[4*i+2] = aadata->jindex_gb[4*i+1];
aadata->jindex_gb[4*i+3] = aadata->jindex_gb[4*i+1];
- aadata->epilogue_mask[i] = NULL;
+ aadata->epilogue_mask[i] = NULL;
}
-
- for(ibase=ni0;ibase<ni1;ibase+=UNROLLI)
- {
+
+ for (ibase = ni0; ibase < ni1; ibase += UNROLLI)
+ {
/* Find the lowest index for which we need to use the epilogue */
- imin = ibase;
- max_offset = calc_maxoffset(imin,natoms);
-
+ imin = ibase;
+ max_offset = calc_maxoffset(imin, natoms);
+
imin = imin + 1 + max_offset;
-
+
/* Find largest index for which we need to use the epilogue */
imax = ibase + UNROLLI-1;
- imax = (imax < end) ? imax : end;
-
- max_offset = calc_maxoffset(imax,natoms);
- imax = imax + 1 + max_offset + UNROLLJ - 1;
-
- for(i=ibase;i<ibase+UNROLLI;i++)
+ imax = (imax < end) ? imax : end;
+
+ max_offset = calc_maxoffset(imax, natoms);
+ imax = imax + 1 + max_offset + UNROLLJ - 1;
+
+ for (i = ibase; i < ibase+UNROLLI; i++)
{
/* Start of epilogue - round down to j tile limit */
aadata->jindex_gb[4*i+2] = (imin/UNROLLJ)*UNROLLJ;
aadata->jindex_gb[4*i+3] = (aadata->jindex_gb[4*i+2] > aadata->jindex_gb[4*i+3]) ? aadata->jindex_gb[4*i+2] : aadata->jindex_gb[4*i+3];
}
}
-
+
/* And fill it with data... */
-
- for(ibase=ni0;ibase<ni1;ibase+=UNROLLI)
+
+ for (ibase = ni0; ibase < ni1; ibase += UNROLLI)
{
- for(i=ibase;i<ibase+UNROLLI;i++)
+ for (i = ibase; i < ibase+UNROLLI; i++)
{
-
+
nj = aadata->jindex_gb[4*i+3] - aadata->jindex_gb[4*i+2];
-
+
/* Allocate aligned memory */
- snew(pi,2*(nj+2*SIMD_WIDTH));
+ snew(pi, 2*(nj+2*SIMD_WIDTH));
aadata->epilogue_mask[i] = (int *) (((size_t) pi + 16) & (~((size_t) 15)));
-
- max_offset = calc_maxoffset(i,natoms);
-
- for(k=0;k<nj;k++)
+
+ max_offset = calc_maxoffset(i, natoms);
+
+ for (k = 0; k < nj; k++)
{
j = aadata->jindex_gb[4*i+2] + k;
aadata->epilogue_mask[i][2*k] = (j <= i+max_offset) ? 0xFFFFFFFF : 0;
static void
-genborn_allvsall_setup(gmx_allvsallgb2_data_t ** p_aadata,
- gmx_localtop_t * top,
- gmx_genborn_t * born,
- t_mdatoms * mdatoms,
- double radius_offset,
- int gb_algorithm,
+genborn_allvsall_setup(gmx_allvsallgb2_data_t ** p_aadata,
+ gmx_localtop_t * top,
+ gmx_genborn_t * born,
+ t_mdatoms * mdatoms,
+ double radius_offset,
+ int gb_algorithm,
gmx_bool bInclude12,
gmx_bool bInclude13,
gmx_bool bInclude14)
{
- int i,j,idx;
- int natoms;
- gmx_allvsallgb2_data_t *aadata;
- double *p;
-
+ int i, j, idx;
+ int natoms;
+ gmx_allvsallgb2_data_t *aadata;
+ double *p;
+
natoms = mdatoms->nr;
-
- snew(aadata,1);
- *p_aadata = aadata;
-
- snew(p,2*natoms+2*SIMD_WIDTH);
- aadata->x_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
- snew(p,2*natoms+2*SIMD_WIDTH);
- aadata->y_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
- snew(p,2*natoms+2*SIMD_WIDTH);
- aadata->z_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
- snew(p,2*natoms+2*SIMD_WIDTH);
- aadata->fx_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
- snew(p,2*natoms+2*SIMD_WIDTH);
- aadata->fy_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
- snew(p,2*natoms+2*SIMD_WIDTH);
- aadata->fz_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
-
- snew(p,2*natoms+UNROLLJ+SIMD_WIDTH);
+
+ snew(aadata, 1);
+ *p_aadata = aadata;
+
+ snew(p, 2*natoms+2*SIMD_WIDTH);
+ aadata->x_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
+ snew(p, 2*natoms+2*SIMD_WIDTH);
+ aadata->y_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
+ snew(p, 2*natoms+2*SIMD_WIDTH);
+ aadata->z_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
+ snew(p, 2*natoms+2*SIMD_WIDTH);
+ aadata->fx_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
+ snew(p, 2*natoms+2*SIMD_WIDTH);
+ aadata->fy_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
+ snew(p, 2*natoms+2*SIMD_WIDTH);
+ aadata->fz_align = (double *) (((size_t) p + 16) & (~((size_t) 15)));
+
+ snew(p, 2*natoms+UNROLLJ+SIMD_WIDTH);
aadata->gb_radius = (double *) (((size_t) p + 16) & (~((size_t) 15)));
-
- snew(p,2*natoms+UNROLLJ+SIMD_WIDTH);
+
+ snew(p, 2*natoms+UNROLLJ+SIMD_WIDTH);
aadata->workparam = (double *) (((size_t) p + 16) & (~((size_t) 15)));
-
- snew(p,2*natoms+UNROLLJ+SIMD_WIDTH);
+
+ snew(p, 2*natoms+UNROLLJ+SIMD_WIDTH);
aadata->work = (double *) (((size_t) p + 16) & (~((size_t) 15)));
-
- for(i=0;i<mdatoms->nr;i++)
+
+ for (i = 0; i < mdatoms->nr; i++)
{
aadata->gb_radius[i] = top->atomtypes.gb_radius[mdatoms->typeA[i]] - radius_offset;
- if(gb_algorithm==egbSTILL)
+ if (gb_algorithm == egbSTILL)
{
aadata->workparam[i] = born->vsolv[i];
}
- else if(gb_algorithm==egbOBC)
+ else if (gb_algorithm == egbOBC)
{
aadata->workparam[i] = born->param[i];
}
aadata->work[i] = 0.0;
}
- for(i=0;i<mdatoms->nr;i++)
+ for (i = 0; i < mdatoms->nr; i++)
{
- aadata->gb_radius[natoms+i] = aadata->gb_radius[i];
+ aadata->gb_radius[natoms+i] = aadata->gb_radius[i];
aadata->workparam[natoms+i] = aadata->workparam[i];
aadata->work[natoms+i] = aadata->work[i];
}
-
- for(i=0;i<2*natoms+SIMD_WIDTH;i++)
- {
- aadata->x_align[i] = 0.0;
- aadata->y_align[i] = 0.0;
- aadata->z_align[i] = 0.0;
- aadata->fx_align[i] = 0.0;
- aadata->fy_align[i] = 0.0;
- aadata->fz_align[i] = 0.0;
- }
-
- setup_gb_exclusions_and_indices(aadata,top->idef.il,mdatoms->start,mdatoms->start+mdatoms->homenr,mdatoms->nr,
- bInclude12,bInclude13,bInclude14);
+
+ for (i = 0; i < 2*natoms+SIMD_WIDTH; i++)
+ {
+ aadata->x_align[i] = 0.0;
+ aadata->y_align[i] = 0.0;
+ aadata->z_align[i] = 0.0;
+ aadata->fx_align[i] = 0.0;
+ aadata->fy_align[i] = 0.0;
+ aadata->fz_align[i] = 0.0;
+ }
+
+ setup_gb_exclusions_and_indices(aadata, top->idef.il, 0, mdatoms->homenr, mdatoms->nr,
+ bInclude12, bInclude13, bInclude14);
}
#endif
int
-genborn_allvsall_calc_still_radii_sse2_double(t_forcerec * fr,
- t_mdatoms * mdatoms,
- gmx_genborn_t * born,
- gmx_localtop_t * top,
+genborn_allvsall_calc_still_radii_sse2_double(t_forcerec * fr,
+ t_mdatoms * mdatoms,
+ gmx_genborn_t * born,
+ gmx_localtop_t * top,
double * x,
- t_commrec * cr,
- void * paadata)
+ t_commrec * cr,
+ void * paadata)
{
- gmx_allvsallgb2_data_t *aadata;
- int natoms;
- int ni0,ni1;
- int nj0,nj1,nj2,nj3;
- int i,j,k,n;
- int * mask;
- int * pmask0;
- int * pmask1;
- int * emask0;
- int * emask1;
- double ix,iy,iz;
- double jx,jy,jz;
- double dx,dy,dz;
- double rsq,rinv;
- double gpi,rai,vai;
- double prod_ai;
- double irsq,idr4,idr6;
- double raj,rvdw,ratio;
- double vaj,ccf,dccf,theta,cosq;
- double term,prod,icf4,icf6,gpi2,factor,sinq;
- double * gb_radius;
- double * vsolv;
- double * work;
- double tmpsum[2];
- double * x_align;
- double * y_align;
- double * z_align;
- int * jindex;
- double * dadx;
-
- __m128d ix_SSE0,iy_SSE0,iz_SSE0;
- __m128d ix_SSE1,iy_SSE1,iz_SSE1;
- __m128d gpi_SSE0,rai_SSE0,prod_ai_SSE0;
- __m128d gpi_SSE1,rai_SSE1,prod_ai_SSE1;
- __m128d imask_SSE0,jmask_SSE0;
- __m128d imask_SSE1,jmask_SSE1;
- __m128d jx_SSE,jy_SSE,jz_SSE;
- __m128d dx_SSE0,dy_SSE0,dz_SSE0;
- __m128d dx_SSE1,dy_SSE1,dz_SSE1;
- __m128d rsq_SSE0,rinv_SSE0,irsq_SSE0,idr4_SSE0,idr6_SSE0;
- __m128d rsq_SSE1,rinv_SSE1,irsq_SSE1,idr4_SSE1,idr6_SSE1;
- __m128d raj_SSE,vaj_SSE,prod_SSE;
- __m128d rvdw_SSE0,ratio_SSE0;
- __m128d rvdw_SSE1,ratio_SSE1;
- __m128d theta_SSE0,sinq_SSE0,cosq_SSE0,term_SSE0;
- __m128d theta_SSE1,sinq_SSE1,cosq_SSE1,term_SSE1;
- __m128d ccf_SSE0,dccf_SSE0;
- __m128d ccf_SSE1,dccf_SSE1;
- __m128d icf4_SSE0,icf6_SSE0;
- __m128d icf4_SSE1,icf6_SSE1;
- __m128d half_SSE,one_SSE,two_SSE,four_SSE;
- __m128d still_p4_SSE,still_p5inv_SSE,still_pip5_SSE;
-
+ gmx_allvsallgb2_data_t *aadata;
+ int natoms;
+ int ni0, ni1;
+ int nj0, nj1, nj2, nj3;
+ int i, j, k, n;
+ int * mask;
+ int * pmask0;
+ int * pmask1;
+ int * emask0;
+ int * emask1;
+ double ix, iy, iz;
+ double jx, jy, jz;
+ double dx, dy, dz;
+ double rsq, rinv;
+ double gpi, rai, vai;
+ double prod_ai;
+ double irsq, idr4, idr6;
+ double raj, rvdw, ratio;
+ double vaj, ccf, dccf, theta, cosq;
+ double term, prod, icf4, icf6, gpi2, factor, sinq;
+ double * gb_radius;
+ double * vsolv;
+ double * work;
+ double tmpsum[2];
+ double * x_align;
+ double * y_align;
+ double * z_align;
+ int * jindex;
+ double * dadx;
+
+ __m128d ix_SSE0, iy_SSE0, iz_SSE0;
+ __m128d ix_SSE1, iy_SSE1, iz_SSE1;
+ __m128d gpi_SSE0, rai_SSE0, prod_ai_SSE0;
+ __m128d gpi_SSE1, rai_SSE1, prod_ai_SSE1;
+ __m128d imask_SSE0, jmask_SSE0;
+ __m128d imask_SSE1, jmask_SSE1;
+ __m128d jx_SSE, jy_SSE, jz_SSE;
+ __m128d dx_SSE0, dy_SSE0, dz_SSE0;
+ __m128d dx_SSE1, dy_SSE1, dz_SSE1;
+ __m128d rsq_SSE0, rinv_SSE0, irsq_SSE0, idr4_SSE0, idr6_SSE0;
+ __m128d rsq_SSE1, rinv_SSE1, irsq_SSE1, idr4_SSE1, idr6_SSE1;
+ __m128d raj_SSE, vaj_SSE, prod_SSE;
+ __m128d rvdw_SSE0, ratio_SSE0;
+ __m128d rvdw_SSE1, ratio_SSE1;
+ __m128d theta_SSE0, sinq_SSE0, cosq_SSE0, term_SSE0;
+ __m128d theta_SSE1, sinq_SSE1, cosq_SSE1, term_SSE1;
+ __m128d ccf_SSE0, dccf_SSE0;
+ __m128d ccf_SSE1, dccf_SSE1;
+ __m128d icf4_SSE0, icf6_SSE0;
+ __m128d icf4_SSE1, icf6_SSE1;
+ __m128d half_SSE, one_SSE, two_SSE, four_SSE;
+ __m128d still_p4_SSE, still_p5inv_SSE, still_pip5_SSE;
+
natoms = mdatoms->nr;
- ni0 = (mdatoms->start/SIMD_WIDTH)*SIMD_WIDTH;
- ni1 = mdatoms->start+mdatoms->homenr;
+ ni0 = 0;
+ ni1 = mdatoms->homenr;
n = 0;
-
+
aadata = *((gmx_allvsallgb2_data_t **)paadata);
-
- if(aadata==NULL)
- {
- genborn_allvsall_setup(&aadata,top,born,mdatoms,0.0,
- egbSTILL,FALSE,FALSE,TRUE);
+
+ if (aadata == NULL)
+ {
+ genborn_allvsall_setup(&aadata, top, born, mdatoms, 0.0,
+ egbSTILL, FALSE, FALSE, TRUE);
*((gmx_allvsallgb2_data_t **)paadata) = aadata;
- }
-
+ }
+
x_align = aadata->x_align;
- y_align = aadata->y_align;
- z_align = aadata->z_align;
+ y_align = aadata->y_align;
+ z_align = aadata->z_align;
gb_radius = aadata->gb_radius;
vsolv = aadata->workparam;
work = aadata->work;
jindex = aadata->jindex_gb;
dadx = fr->dadx;
-
+
still_p4_SSE = _mm_set1_pd(STILL_P4);
still_p5inv_SSE = _mm_set1_pd(STILL_P5INV);
still_pip5_SSE = _mm_set1_pd(STILL_PIP5);
one_SSE = _mm_set1_pd(1.0);
two_SSE = _mm_set1_pd(2.0);
four_SSE = _mm_set1_pd(4.0);
-
+
/* This will be summed, so it has to extend to natoms + buffer */
- for(i=0;i<natoms+1+natoms/2;i++)
+ for (i = 0; i < natoms+1+natoms/2; i++)
{
work[i] = 0;
}
-
- for(i=ni0;i<ni1+1+natoms/2;i++)
- {
- k = i%natoms;
- x_align[i] = x[3*k];
- y_align[i] = x[3*k+1];
- z_align[i] = x[3*k+2];
+
+ for (i = ni0; i < ni1+1+natoms/2; i++)
+ {
+ k = i%natoms;
+ x_align[i] = x[3*k];
+ y_align[i] = x[3*k+1];
+ z_align[i] = x[3*k+2];
work[i] = 0;
}
-
- for(i=ni0; i<ni1; i+=UNROLLI)
- {
- /* We assume shifts are NOT used for all-vs-all interactions */
- /* Load i atom data */
- ix_SSE0 = _mm_load1_pd(x_align+i);
- iy_SSE0 = _mm_load1_pd(y_align+i);
- iz_SSE0 = _mm_load1_pd(z_align+i);
- ix_SSE1 = _mm_load1_pd(x_align+i+1);
- iy_SSE1 = _mm_load1_pd(y_align+i+1);
- iz_SSE1 = _mm_load1_pd(z_align+i+1);
-
+
+ for (i = ni0; i < ni1; i += UNROLLI)
+ {
+ /* We assume shifts are NOT used for all-vs-all interactions */
+ /* Load i atom data */
+ ix_SSE0 = _mm_load1_pd(x_align+i);
+ iy_SSE0 = _mm_load1_pd(y_align+i);
+ iz_SSE0 = _mm_load1_pd(z_align+i);
+ ix_SSE1 = _mm_load1_pd(x_align+i+1);
+ iy_SSE1 = _mm_load1_pd(y_align+i+1);
+ iz_SSE1 = _mm_load1_pd(z_align+i+1);
+
gpi_SSE0 = _mm_setzero_pd();
gpi_SSE1 = _mm_setzero_pd();
rai_SSE0 = _mm_load1_pd(gb_radius+i);
rai_SSE1 = _mm_load1_pd(gb_radius+i+1);
-
+
prod_ai_SSE0 = _mm_set1_pd(STILL_P4*vsolv[i]);
prod_ai_SSE1 = _mm_set1_pd(STILL_P4*vsolv[i+1]);
-
- /* Load limits for loop over neighbors */
- nj0 = jindex[4*i];
- nj1 = jindex[4*i+1];
- nj2 = jindex[4*i+2];
- nj3 = jindex[4*i+3];
-
+
+ /* Load limits for loop over neighbors */
+ nj0 = jindex[4*i];
+ nj1 = jindex[4*i+1];
+ nj2 = jindex[4*i+2];
+ nj3 = jindex[4*i+3];
+
pmask0 = aadata->prologue_mask_gb[i];
pmask1 = aadata->prologue_mask_gb[i+1];
- emask0 = aadata->epilogue_mask[i];
- emask1 = aadata->epilogue_mask[i+1];
+ emask0 = aadata->epilogue_mask[i];
+ emask1 = aadata->epilogue_mask[i+1];
imask_SSE0 = _mm_load1_pd((double *)(aadata->imask+2*i));
imask_SSE1 = _mm_load1_pd((double *)(aadata->imask+2*i+2));
-
+
/* Prologue part, including exclusion mask */
- for(j=nj0; j<nj1; j+=UNROLLJ)
- {
+ for (j = nj0; j < nj1; j += UNROLLJ)
+ {
jmask_SSE0 = _mm_load_pd((double *)pmask0);
jmask_SSE1 = _mm_load_pd((double *)pmask1);
- pmask0 += 2*UNROLLJ;
- pmask1 += 2*UNROLLJ;
-
+ pmask0 += 2*UNROLLJ;
+ pmask1 += 2*UNROLLJ;
+
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
/* rsq = dx*dx+dy*dy+dz*dz */
- rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0,dy_SSE0,dz_SSE0);
- rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1,dy_SSE1,dz_SSE1);
-
+ rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0, dy_SSE0, dz_SSE0);
+ rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1, dy_SSE1, dz_SSE1);
+
/* Combine masks */
- jmask_SSE0 = _mm_and_pd(jmask_SSE0,imask_SSE0);
- jmask_SSE1 = _mm_and_pd(jmask_SSE1,imask_SSE1);
-
+ jmask_SSE0 = _mm_and_pd(jmask_SSE0, imask_SSE0);
+ jmask_SSE1 = _mm_and_pd(jmask_SSE1, imask_SSE1);
+
/* Calculate 1/r and 1/r2 */
rinv_SSE0 = gmx_mm_invsqrt_pd(rsq_SSE0);
rinv_SSE1 = gmx_mm_invsqrt_pd(rsq_SSE1);
-
+
/* Apply mask */
- rinv_SSE0 = _mm_and_pd(rinv_SSE0,jmask_SSE0);
- rinv_SSE1 = _mm_and_pd(rinv_SSE1,jmask_SSE1);
-
- irsq_SSE0 = _mm_mul_pd(rinv_SSE0,rinv_SSE0);
- irsq_SSE1 = _mm_mul_pd(rinv_SSE1,rinv_SSE1);
- idr4_SSE0 = _mm_mul_pd(irsq_SSE0,irsq_SSE0);
- idr4_SSE1 = _mm_mul_pd(irsq_SSE1,irsq_SSE1);
- idr6_SSE0 = _mm_mul_pd(idr4_SSE0,irsq_SSE0);
- idr6_SSE1 = _mm_mul_pd(idr4_SSE1,irsq_SSE1);
-
+ rinv_SSE0 = _mm_and_pd(rinv_SSE0, jmask_SSE0);
+ rinv_SSE1 = _mm_and_pd(rinv_SSE1, jmask_SSE1);
+
+ irsq_SSE0 = _mm_mul_pd(rinv_SSE0, rinv_SSE0);
+ irsq_SSE1 = _mm_mul_pd(rinv_SSE1, rinv_SSE1);
+ idr4_SSE0 = _mm_mul_pd(irsq_SSE0, irsq_SSE0);
+ idr4_SSE1 = _mm_mul_pd(irsq_SSE1, irsq_SSE1);
+ idr6_SSE0 = _mm_mul_pd(idr4_SSE0, irsq_SSE0);
+ idr6_SSE1 = _mm_mul_pd(idr4_SSE1, irsq_SSE1);
+
raj_SSE = _mm_load_pd(gb_radius+j);
vaj_SSE = _mm_load_pd(vsolv+j);
- rvdw_SSE0 = _mm_add_pd(rai_SSE0,raj_SSE);
- rvdw_SSE1 = _mm_add_pd(rai_SSE1,raj_SSE);
-
- ratio_SSE0 = _mm_mul_pd(rsq_SSE0, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE0,rvdw_SSE0)));
- ratio_SSE1 = _mm_mul_pd(rsq_SSE1, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE1,rvdw_SSE1)));
-
- ratio_SSE0 = _mm_min_pd(ratio_SSE0,still_p5inv_SSE);
- ratio_SSE1 = _mm_min_pd(ratio_SSE1,still_p5inv_SSE);
- theta_SSE0 = _mm_mul_pd(ratio_SSE0,still_pip5_SSE);
- theta_SSE1 = _mm_mul_pd(ratio_SSE1,still_pip5_SSE);
- gmx_mm_sincos_pd(theta_SSE0,&sinq_SSE0,&cosq_SSE0);
- gmx_mm_sincos_pd(theta_SSE1,&sinq_SSE1,&cosq_SSE1);
- term_SSE0 = _mm_mul_pd(half_SSE,_mm_sub_pd(one_SSE,cosq_SSE0));
- term_SSE1 = _mm_mul_pd(half_SSE,_mm_sub_pd(one_SSE,cosq_SSE1));
- ccf_SSE0 = _mm_mul_pd(term_SSE0,term_SSE0);
- ccf_SSE1 = _mm_mul_pd(term_SSE1,term_SSE1);
- dccf_SSE0 = _mm_mul_pd(_mm_mul_pd(two_SSE,term_SSE0),
- _mm_mul_pd(sinq_SSE0,theta_SSE0));
- dccf_SSE1 = _mm_mul_pd(_mm_mul_pd(two_SSE,term_SSE1),
- _mm_mul_pd(sinq_SSE1,theta_SSE1));
-
- prod_SSE = _mm_mul_pd(still_p4_SSE,vaj_SSE);
- icf4_SSE0 = _mm_mul_pd(ccf_SSE0,idr4_SSE0);
- icf4_SSE1 = _mm_mul_pd(ccf_SSE1,idr4_SSE1);
- icf6_SSE0 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE,ccf_SSE0),dccf_SSE0), idr6_SSE0);
- icf6_SSE1 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE,ccf_SSE1),dccf_SSE1), idr6_SSE1);
-
- _mm_store_pd(work+j , _mm_add_pd(_mm_load_pd(work+j),
- _mm_add_pd(_mm_mul_pd(prod_ai_SSE0,icf4_SSE0),
- _mm_mul_pd(prod_ai_SSE1,icf4_SSE1))));
-
-
- gpi_SSE0 = _mm_add_pd(gpi_SSE0, _mm_mul_pd(prod_SSE,icf4_SSE0));
- gpi_SSE1 = _mm_add_pd(gpi_SSE1, _mm_mul_pd(prod_SSE,icf4_SSE1));
-
+ rvdw_SSE0 = _mm_add_pd(rai_SSE0, raj_SSE);
+ rvdw_SSE1 = _mm_add_pd(rai_SSE1, raj_SSE);
+
+ ratio_SSE0 = _mm_mul_pd(rsq_SSE0, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE0, rvdw_SSE0)));
+ ratio_SSE1 = _mm_mul_pd(rsq_SSE1, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE1, rvdw_SSE1)));
+
+ ratio_SSE0 = _mm_min_pd(ratio_SSE0, still_p5inv_SSE);
+ ratio_SSE1 = _mm_min_pd(ratio_SSE1, still_p5inv_SSE);
+ theta_SSE0 = _mm_mul_pd(ratio_SSE0, still_pip5_SSE);
+ theta_SSE1 = _mm_mul_pd(ratio_SSE1, still_pip5_SSE);
+ gmx_mm_sincos_pd(theta_SSE0, &sinq_SSE0, &cosq_SSE0);
+ gmx_mm_sincos_pd(theta_SSE1, &sinq_SSE1, &cosq_SSE1);
+ term_SSE0 = _mm_mul_pd(half_SSE, _mm_sub_pd(one_SSE, cosq_SSE0));
+ term_SSE1 = _mm_mul_pd(half_SSE, _mm_sub_pd(one_SSE, cosq_SSE1));
+ ccf_SSE0 = _mm_mul_pd(term_SSE0, term_SSE0);
+ ccf_SSE1 = _mm_mul_pd(term_SSE1, term_SSE1);
+ dccf_SSE0 = _mm_mul_pd(_mm_mul_pd(two_SSE, term_SSE0),
+ _mm_mul_pd(sinq_SSE0, theta_SSE0));
+ dccf_SSE1 = _mm_mul_pd(_mm_mul_pd(two_SSE, term_SSE1),
+ _mm_mul_pd(sinq_SSE1, theta_SSE1));
+
+ prod_SSE = _mm_mul_pd(still_p4_SSE, vaj_SSE);
+ icf4_SSE0 = _mm_mul_pd(ccf_SSE0, idr4_SSE0);
+ icf4_SSE1 = _mm_mul_pd(ccf_SSE1, idr4_SSE1);
+ icf6_SSE0 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE, ccf_SSE0), dccf_SSE0), idr6_SSE0);
+ icf6_SSE1 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE, ccf_SSE1), dccf_SSE1), idr6_SSE1);
+
+ _mm_store_pd(work+j, _mm_add_pd(_mm_load_pd(work+j),
+ _mm_add_pd(_mm_mul_pd(prod_ai_SSE0, icf4_SSE0),
+ _mm_mul_pd(prod_ai_SSE1, icf4_SSE1))));
+
+
+ gpi_SSE0 = _mm_add_pd(gpi_SSE0, _mm_mul_pd(prod_SSE, icf4_SSE0));
+ gpi_SSE1 = _mm_add_pd(gpi_SSE1, _mm_mul_pd(prod_SSE, icf4_SSE1));
+
/* Save ai->aj and aj->ai chain rule terms */
- _mm_store_pd(dadx,_mm_mul_pd(prod_SSE,icf6_SSE0));
- dadx+=2;
- _mm_store_pd(dadx,_mm_mul_pd(prod_SSE,icf6_SSE1));
- dadx+=2;
-
- _mm_store_pd(dadx,_mm_mul_pd(prod_ai_SSE0,icf6_SSE0));
- dadx+=2;
- _mm_store_pd(dadx,_mm_mul_pd(prod_ai_SSE1,icf6_SSE1));
- dadx+=2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_SSE, icf6_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_SSE, icf6_SSE1));
+ dadx += 2;
+
+ _mm_store_pd(dadx, _mm_mul_pd(prod_ai_SSE0, icf6_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_ai_SSE1, icf6_SSE1));
+ dadx += 2;
}
-
+
/* Main part, no exclusions */
- for(j=nj1; j<nj2; j+=UNROLLJ)
- {
+ for (j = nj1; j < nj2; j += UNROLLJ)
+ {
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
-
+
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
/* rsq = dx*dx+dy*dy+dz*dz */
- rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0,dy_SSE0,dz_SSE0);
- rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1,dy_SSE1,dz_SSE1);
-
+ rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0, dy_SSE0, dz_SSE0);
+ rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1, dy_SSE1, dz_SSE1);
+
/* Calculate 1/r and 1/r2 */
rinv_SSE0 = gmx_mm_invsqrt_pd(rsq_SSE0);
rinv_SSE1 = gmx_mm_invsqrt_pd(rsq_SSE1);
-
+
/* Apply mask */
- rinv_SSE0 = _mm_and_pd(rinv_SSE0,imask_SSE0);
- rinv_SSE1 = _mm_and_pd(rinv_SSE1,imask_SSE1);
-
- irsq_SSE0 = _mm_mul_pd(rinv_SSE0,rinv_SSE0);
- irsq_SSE1 = _mm_mul_pd(rinv_SSE1,rinv_SSE1);
- idr4_SSE0 = _mm_mul_pd(irsq_SSE0,irsq_SSE0);
- idr4_SSE1 = _mm_mul_pd(irsq_SSE1,irsq_SSE1);
- idr6_SSE0 = _mm_mul_pd(idr4_SSE0,irsq_SSE0);
- idr6_SSE1 = _mm_mul_pd(idr4_SSE1,irsq_SSE1);
-
+ rinv_SSE0 = _mm_and_pd(rinv_SSE0, imask_SSE0);
+ rinv_SSE1 = _mm_and_pd(rinv_SSE1, imask_SSE1);
+
+ irsq_SSE0 = _mm_mul_pd(rinv_SSE0, rinv_SSE0);
+ irsq_SSE1 = _mm_mul_pd(rinv_SSE1, rinv_SSE1);
+ idr4_SSE0 = _mm_mul_pd(irsq_SSE0, irsq_SSE0);
+ idr4_SSE1 = _mm_mul_pd(irsq_SSE1, irsq_SSE1);
+ idr6_SSE0 = _mm_mul_pd(idr4_SSE0, irsq_SSE0);
+ idr6_SSE1 = _mm_mul_pd(idr4_SSE1, irsq_SSE1);
+
raj_SSE = _mm_load_pd(gb_radius+j);
-
- rvdw_SSE0 = _mm_add_pd(rai_SSE0,raj_SSE);
- rvdw_SSE1 = _mm_add_pd(rai_SSE1,raj_SSE);
+
+ rvdw_SSE0 = _mm_add_pd(rai_SSE0, raj_SSE);
+ rvdw_SSE1 = _mm_add_pd(rai_SSE1, raj_SSE);
vaj_SSE = _mm_load_pd(vsolv+j);
-
- ratio_SSE0 = _mm_mul_pd(rsq_SSE0, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE0,rvdw_SSE0)));
- ratio_SSE1 = _mm_mul_pd(rsq_SSE1, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE1,rvdw_SSE1)));
-
- ratio_SSE0 = _mm_min_pd(ratio_SSE0,still_p5inv_SSE);
- ratio_SSE1 = _mm_min_pd(ratio_SSE1,still_p5inv_SSE);
- theta_SSE0 = _mm_mul_pd(ratio_SSE0,still_pip5_SSE);
- theta_SSE1 = _mm_mul_pd(ratio_SSE1,still_pip5_SSE);
- gmx_mm_sincos_pd(theta_SSE0,&sinq_SSE0,&cosq_SSE0);
- gmx_mm_sincos_pd(theta_SSE1,&sinq_SSE1,&cosq_SSE1);
- term_SSE0 = _mm_mul_pd(half_SSE,_mm_sub_pd(one_SSE,cosq_SSE0));
- term_SSE1 = _mm_mul_pd(half_SSE,_mm_sub_pd(one_SSE,cosq_SSE1));
- ccf_SSE0 = _mm_mul_pd(term_SSE0,term_SSE0);
- ccf_SSE1 = _mm_mul_pd(term_SSE1,term_SSE1);
- dccf_SSE0 = _mm_mul_pd(_mm_mul_pd(two_SSE,term_SSE0),
- _mm_mul_pd(sinq_SSE0,theta_SSE0));
- dccf_SSE1 = _mm_mul_pd(_mm_mul_pd(two_SSE,term_SSE1),
- _mm_mul_pd(sinq_SSE1,theta_SSE1));
-
- prod_SSE = _mm_mul_pd(still_p4_SSE,vaj_SSE );
- icf4_SSE0 = _mm_mul_pd(ccf_SSE0,idr4_SSE0);
- icf4_SSE1 = _mm_mul_pd(ccf_SSE1,idr4_SSE1);
- icf6_SSE0 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE,ccf_SSE0),dccf_SSE0), idr6_SSE0);
- icf6_SSE1 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE,ccf_SSE1),dccf_SSE1), idr6_SSE1);
-
- _mm_store_pd(work+j , _mm_add_pd(_mm_load_pd(work+j),
- _mm_add_pd(_mm_mul_pd(prod_ai_SSE0,icf4_SSE0),
- _mm_mul_pd(prod_ai_SSE1,icf4_SSE1))));
-
- gpi_SSE0 = _mm_add_pd(gpi_SSE0, _mm_mul_pd(prod_SSE,icf4_SSE0));
- gpi_SSE1 = _mm_add_pd(gpi_SSE1, _mm_mul_pd(prod_SSE,icf4_SSE1));
+
+ ratio_SSE0 = _mm_mul_pd(rsq_SSE0, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE0, rvdw_SSE0)));
+ ratio_SSE1 = _mm_mul_pd(rsq_SSE1, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE1, rvdw_SSE1)));
+
+ ratio_SSE0 = _mm_min_pd(ratio_SSE0, still_p5inv_SSE);
+ ratio_SSE1 = _mm_min_pd(ratio_SSE1, still_p5inv_SSE);
+ theta_SSE0 = _mm_mul_pd(ratio_SSE0, still_pip5_SSE);
+ theta_SSE1 = _mm_mul_pd(ratio_SSE1, still_pip5_SSE);
+ gmx_mm_sincos_pd(theta_SSE0, &sinq_SSE0, &cosq_SSE0);
+ gmx_mm_sincos_pd(theta_SSE1, &sinq_SSE1, &cosq_SSE1);
+ term_SSE0 = _mm_mul_pd(half_SSE, _mm_sub_pd(one_SSE, cosq_SSE0));
+ term_SSE1 = _mm_mul_pd(half_SSE, _mm_sub_pd(one_SSE, cosq_SSE1));
+ ccf_SSE0 = _mm_mul_pd(term_SSE0, term_SSE0);
+ ccf_SSE1 = _mm_mul_pd(term_SSE1, term_SSE1);
+ dccf_SSE0 = _mm_mul_pd(_mm_mul_pd(two_SSE, term_SSE0),
+ _mm_mul_pd(sinq_SSE0, theta_SSE0));
+ dccf_SSE1 = _mm_mul_pd(_mm_mul_pd(two_SSE, term_SSE1),
+ _mm_mul_pd(sinq_SSE1, theta_SSE1));
+
+ prod_SSE = _mm_mul_pd(still_p4_SSE, vaj_SSE );
+ icf4_SSE0 = _mm_mul_pd(ccf_SSE0, idr4_SSE0);
+ icf4_SSE1 = _mm_mul_pd(ccf_SSE1, idr4_SSE1);
+ icf6_SSE0 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE, ccf_SSE0), dccf_SSE0), idr6_SSE0);
+ icf6_SSE1 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE, ccf_SSE1), dccf_SSE1), idr6_SSE1);
+
+ _mm_store_pd(work+j, _mm_add_pd(_mm_load_pd(work+j),
+ _mm_add_pd(_mm_mul_pd(prod_ai_SSE0, icf4_SSE0),
+ _mm_mul_pd(prod_ai_SSE1, icf4_SSE1))));
+
+ gpi_SSE0 = _mm_add_pd(gpi_SSE0, _mm_mul_pd(prod_SSE, icf4_SSE0));
+ gpi_SSE1 = _mm_add_pd(gpi_SSE1, _mm_mul_pd(prod_SSE, icf4_SSE1));
/* Save ai->aj and aj->ai chain rule terms */
- _mm_store_pd(dadx,_mm_mul_pd(prod_SSE,icf6_SSE0));
- dadx+=2;
- _mm_store_pd(dadx,_mm_mul_pd(prod_SSE,icf6_SSE1));
- dadx+=2;
-
- _mm_store_pd(dadx,_mm_mul_pd(prod_ai_SSE0,icf6_SSE0));
- dadx+=2;
- _mm_store_pd(dadx,_mm_mul_pd(prod_ai_SSE1,icf6_SSE1));
- dadx+=2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_SSE, icf6_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_SSE, icf6_SSE1));
+ dadx += 2;
+
+ _mm_store_pd(dadx, _mm_mul_pd(prod_ai_SSE0, icf6_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_ai_SSE1, icf6_SSE1));
+ dadx += 2;
}
/* Epilogue part, including exclusion mask */
- for(j=nj2; j<nj3; j+=UNROLLJ)
- {
+ for (j = nj2; j < nj3; j += UNROLLJ)
+ {
jmask_SSE0 = _mm_load_pd((double *)emask0);
jmask_SSE1 = _mm_load_pd((double *)emask1);
- emask0 += 2*UNROLLJ;
- emask1 += 2*UNROLLJ;
-
+ emask0 += 2*UNROLLJ;
+ emask1 += 2*UNROLLJ;
+
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
-
+
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
/* rsq = dx*dx+dy*dy+dz*dz */
- rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0,dy_SSE0,dz_SSE0);
- rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1,dy_SSE1,dz_SSE1);
-
+ rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0, dy_SSE0, dz_SSE0);
+ rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1, dy_SSE1, dz_SSE1);
+
/* Combine masks */
- jmask_SSE0 = _mm_and_pd(jmask_SSE0,imask_SSE0);
- jmask_SSE1 = _mm_and_pd(jmask_SSE1,imask_SSE1);
-
+ jmask_SSE0 = _mm_and_pd(jmask_SSE0, imask_SSE0);
+ jmask_SSE1 = _mm_and_pd(jmask_SSE1, imask_SSE1);
+
/* Calculate 1/r and 1/r2 */
rinv_SSE0 = gmx_mm_invsqrt_pd(rsq_SSE0);
rinv_SSE1 = gmx_mm_invsqrt_pd(rsq_SSE1);
-
+
/* Apply mask */
- rinv_SSE0 = _mm_and_pd(rinv_SSE0,jmask_SSE0);
- rinv_SSE1 = _mm_and_pd(rinv_SSE1,jmask_SSE1);
-
- irsq_SSE0 = _mm_mul_pd(rinv_SSE0,rinv_SSE0);
- irsq_SSE1 = _mm_mul_pd(rinv_SSE1,rinv_SSE1);
- idr4_SSE0 = _mm_mul_pd(irsq_SSE0,irsq_SSE0);
- idr4_SSE1 = _mm_mul_pd(irsq_SSE1,irsq_SSE1);
- idr6_SSE0 = _mm_mul_pd(idr4_SSE0,irsq_SSE0);
- idr6_SSE1 = _mm_mul_pd(idr4_SSE1,irsq_SSE1);
-
+ rinv_SSE0 = _mm_and_pd(rinv_SSE0, jmask_SSE0);
+ rinv_SSE1 = _mm_and_pd(rinv_SSE1, jmask_SSE1);
+
+ irsq_SSE0 = _mm_mul_pd(rinv_SSE0, rinv_SSE0);
+ irsq_SSE1 = _mm_mul_pd(rinv_SSE1, rinv_SSE1);
+ idr4_SSE0 = _mm_mul_pd(irsq_SSE0, irsq_SSE0);
+ idr4_SSE1 = _mm_mul_pd(irsq_SSE1, irsq_SSE1);
+ idr6_SSE0 = _mm_mul_pd(idr4_SSE0, irsq_SSE0);
+ idr6_SSE1 = _mm_mul_pd(idr4_SSE1, irsq_SSE1);
+
raj_SSE = _mm_load_pd(gb_radius+j);
vaj_SSE = _mm_load_pd(vsolv+j);
-
- rvdw_SSE0 = _mm_add_pd(rai_SSE0,raj_SSE);
- rvdw_SSE1 = _mm_add_pd(rai_SSE1,raj_SSE);
-
- ratio_SSE0 = _mm_mul_pd(rsq_SSE0, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE0,rvdw_SSE0)));
- ratio_SSE1 = _mm_mul_pd(rsq_SSE1, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE1,rvdw_SSE1)));
-
- ratio_SSE0 = _mm_min_pd(ratio_SSE0,still_p5inv_SSE);
- ratio_SSE1 = _mm_min_pd(ratio_SSE1,still_p5inv_SSE);
- theta_SSE0 = _mm_mul_pd(ratio_SSE0,still_pip5_SSE);
- theta_SSE1 = _mm_mul_pd(ratio_SSE1,still_pip5_SSE);
- gmx_mm_sincos_pd(theta_SSE0,&sinq_SSE0,&cosq_SSE0);
- gmx_mm_sincos_pd(theta_SSE1,&sinq_SSE1,&cosq_SSE1);
- term_SSE0 = _mm_mul_pd(half_SSE,_mm_sub_pd(one_SSE,cosq_SSE0));
- term_SSE1 = _mm_mul_pd(half_SSE,_mm_sub_pd(one_SSE,cosq_SSE1));
- ccf_SSE0 = _mm_mul_pd(term_SSE0,term_SSE0);
- ccf_SSE1 = _mm_mul_pd(term_SSE1,term_SSE1);
- dccf_SSE0 = _mm_mul_pd(_mm_mul_pd(two_SSE,term_SSE0),
- _mm_mul_pd(sinq_SSE0,theta_SSE0));
- dccf_SSE1 = _mm_mul_pd(_mm_mul_pd(two_SSE,term_SSE1),
- _mm_mul_pd(sinq_SSE1,theta_SSE1));
-
- prod_SSE = _mm_mul_pd(still_p4_SSE,vaj_SSE);
- icf4_SSE0 = _mm_mul_pd(ccf_SSE0,idr4_SSE0);
- icf4_SSE1 = _mm_mul_pd(ccf_SSE1,idr4_SSE1);
- icf6_SSE0 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE,ccf_SSE0),dccf_SSE0), idr6_SSE0);
- icf6_SSE1 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE,ccf_SSE1),dccf_SSE1), idr6_SSE1);
-
- _mm_store_pd(work+j , _mm_add_pd(_mm_load_pd(work+j),
- _mm_add_pd(_mm_mul_pd(prod_ai_SSE0,icf4_SSE0),
- _mm_mul_pd(prod_ai_SSE1,icf4_SSE1))));
-
- gpi_SSE0 = _mm_add_pd(gpi_SSE0, _mm_mul_pd(prod_SSE,icf4_SSE0));
- gpi_SSE1 = _mm_add_pd(gpi_SSE1, _mm_mul_pd(prod_SSE,icf4_SSE1));
-
+
+ rvdw_SSE0 = _mm_add_pd(rai_SSE0, raj_SSE);
+ rvdw_SSE1 = _mm_add_pd(rai_SSE1, raj_SSE);
+
+ ratio_SSE0 = _mm_mul_pd(rsq_SSE0, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE0, rvdw_SSE0)));
+ ratio_SSE1 = _mm_mul_pd(rsq_SSE1, gmx_mm_inv_pd( _mm_mul_pd(rvdw_SSE1, rvdw_SSE1)));
+
+ ratio_SSE0 = _mm_min_pd(ratio_SSE0, still_p5inv_SSE);
+ ratio_SSE1 = _mm_min_pd(ratio_SSE1, still_p5inv_SSE);
+ theta_SSE0 = _mm_mul_pd(ratio_SSE0, still_pip5_SSE);
+ theta_SSE1 = _mm_mul_pd(ratio_SSE1, still_pip5_SSE);
+ gmx_mm_sincos_pd(theta_SSE0, &sinq_SSE0, &cosq_SSE0);
+ gmx_mm_sincos_pd(theta_SSE1, &sinq_SSE1, &cosq_SSE1);
+ term_SSE0 = _mm_mul_pd(half_SSE, _mm_sub_pd(one_SSE, cosq_SSE0));
+ term_SSE1 = _mm_mul_pd(half_SSE, _mm_sub_pd(one_SSE, cosq_SSE1));
+ ccf_SSE0 = _mm_mul_pd(term_SSE0, term_SSE0);
+ ccf_SSE1 = _mm_mul_pd(term_SSE1, term_SSE1);
+ dccf_SSE0 = _mm_mul_pd(_mm_mul_pd(two_SSE, term_SSE0),
+ _mm_mul_pd(sinq_SSE0, theta_SSE0));
+ dccf_SSE1 = _mm_mul_pd(_mm_mul_pd(two_SSE, term_SSE1),
+ _mm_mul_pd(sinq_SSE1, theta_SSE1));
+
+ prod_SSE = _mm_mul_pd(still_p4_SSE, vaj_SSE);
+ icf4_SSE0 = _mm_mul_pd(ccf_SSE0, idr4_SSE0);
+ icf4_SSE1 = _mm_mul_pd(ccf_SSE1, idr4_SSE1);
+ icf6_SSE0 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE, ccf_SSE0), dccf_SSE0), idr6_SSE0);
+ icf6_SSE1 = _mm_mul_pd( _mm_sub_pd( _mm_mul_pd(four_SSE, ccf_SSE1), dccf_SSE1), idr6_SSE1);
+
+ _mm_store_pd(work+j, _mm_add_pd(_mm_load_pd(work+j),
+ _mm_add_pd(_mm_mul_pd(prod_ai_SSE0, icf4_SSE0),
+ _mm_mul_pd(prod_ai_SSE1, icf4_SSE1))));
+
+ gpi_SSE0 = _mm_add_pd(gpi_SSE0, _mm_mul_pd(prod_SSE, icf4_SSE0));
+ gpi_SSE1 = _mm_add_pd(gpi_SSE1, _mm_mul_pd(prod_SSE, icf4_SSE1));
+
/* Save ai->aj and aj->ai chain rule terms */
- _mm_store_pd(dadx,_mm_mul_pd(prod_SSE,icf6_SSE0));
- dadx+=2;
- _mm_store_pd(dadx,_mm_mul_pd(prod_SSE,icf6_SSE1));
- dadx+=2;
-
- _mm_store_pd(dadx,_mm_mul_pd(prod_ai_SSE0,icf6_SSE0));
- dadx+=2;
- _mm_store_pd(dadx,_mm_mul_pd(prod_ai_SSE1,icf6_SSE1));
- dadx+=2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_SSE, icf6_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_SSE, icf6_SSE1));
+ dadx += 2;
+
+ _mm_store_pd(dadx, _mm_mul_pd(prod_ai_SSE0, icf6_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_mul_pd(prod_ai_SSE1, icf6_SSE1));
+ dadx += 2;
}
- GMX_MM_TRANSPOSE2_PD(gpi_SSE0,gpi_SSE1);
- gpi_SSE0 = _mm_add_pd(gpi_SSE0,gpi_SSE1);
+ GMX_MM_TRANSPOSE2_PD(gpi_SSE0, gpi_SSE1);
+ gpi_SSE0 = _mm_add_pd(gpi_SSE0, gpi_SSE1);
_mm_store_pd(work+i, _mm_add_pd(gpi_SSE0, _mm_load_pd(work+i)));
- }
-
+ }
+
/* In case we have written anything beyond natoms, move it back.
* Never mind that we leave stuff above natoms; that will not
* be accessed later in the routine.
* In principle this should be a move rather than sum, but this
* way we dont have to worry about even/odd offsets...
*/
- for(i=natoms;i<ni1+1+natoms/2;i++)
+ for (i = natoms; i < ni1+1+natoms/2; i++)
{
work[i-natoms] += work[i];
}
-
- /* Parallel summations */
- if(PARTDECOMP(cr))
- {
- gmx_sum(natoms,work,cr);
- }
-
+
+ /* Parallel summations would go here if ever implemented with DD */
+
factor = 0.5 * ONE_4PI_EPS0;
- /* Calculate the radii - should we do all atoms, or just our local ones? */
- for(i=0;i<natoms;i++)
- {
- if(born->use[i] != 0)
- {
- gpi = born->gpol[i]+work[i];
- gpi2 = gpi * gpi;
- born->bRad[i] = factor*gmx_invsqrt(gpi2);
- fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
- }
- }
-
- return 0;
+ /* Calculate the radii - should we do all atoms, or just our local ones? */
+ for (i = 0; i < natoms; i++)
+ {
+ if (born->use[i] != 0)
+ {
+ gpi = born->gpol[i]+work[i];
+ gpi2 = gpi * gpi;
+ born->bRad[i] = factor*gmx_invsqrt(gpi2);
+ fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
+ }
+ }
+
+ return 0;
}
/* Reinstate MSVC optimization */
#ifdef _MSC_VER
int
-genborn_allvsall_calc_hct_obc_radii_sse2_double(t_forcerec * fr,
- t_mdatoms * mdatoms,
- gmx_genborn_t * born,
- int gb_algorithm,
- gmx_localtop_t * top,
+genborn_allvsall_calc_hct_obc_radii_sse2_double(t_forcerec * fr,
+ t_mdatoms * mdatoms,
+ gmx_genborn_t * born,
+ int gb_algorithm,
+ gmx_localtop_t * top,
double * x,
- t_commrec * cr,
- void * paadata)
+ t_commrec * cr,
+ void * paadata)
{
- gmx_allvsallgb2_data_t *aadata;
- int natoms;
- int ni0,ni1;
- int nj0,nj1,nj2,nj3;
- int i,j,k,n;
- int * mask;
- int * pmask0;
- int * pmask1;
- int * emask0;
- int * emask1;
- double * gb_radius;
- double * vsolv;
- double * work;
- double tmpsum[2];
- double * x_align;
- double * y_align;
- double * z_align;
- int * jindex;
- double * dadx;
- double * obc_param;
- double rad,min_rad;
- double rai,rai_inv,rai_inv2,sum_ai,sum_ai2,sum_ai3,tsum,tchain;
-
- __m128d ix_SSE0,iy_SSE0,iz_SSE0;
- __m128d ix_SSE1,iy_SSE1,iz_SSE1;
- __m128d gpi_SSE0,rai_SSE0,prod_ai_SSE0;
- __m128d gpi_SSE1,rai_SSE1,prod_ai_SSE1;
- __m128d imask_SSE0,jmask_SSE0;
- __m128d imask_SSE1,jmask_SSE1;
- __m128d jx_SSE,jy_SSE,jz_SSE;
- __m128d dx_SSE0,dy_SSE0,dz_SSE0;
- __m128d dx_SSE1,dy_SSE1,dz_SSE1;
- __m128d rsq_SSE0,rinv_SSE0,irsq_SSE0,idr4_SSE0,idr6_SSE0;
- __m128d rsq_SSE1,rinv_SSE1,irsq_SSE1,idr4_SSE1,idr6_SSE1;
- __m128d raj_SSE,raj_inv_SSE,sk_aj_SSE,sk2_aj_SSE;
- __m128d ccf_SSE0,dccf_SSE0,prod_SSE0;
- __m128d ccf_SSE1,dccf_SSE1,prod_SSE1;
- __m128d icf4_SSE0,icf6_SSE0;
- __m128d icf4_SSE1,icf6_SSE1;
- __m128d oneeighth_SSE,onefourth_SSE,half_SSE,one_SSE,two_SSE,four_SSE;
- __m128d still_p4_SSE,still_p5inv_SSE,still_pip5_SSE;
- __m128d rai_inv_SSE0;
- __m128d rai_inv_SSE1;
- __m128d sk_ai_SSE0,sk2_ai_SSE0,sum_ai_SSE0;
- __m128d sk_ai_SSE1,sk2_ai_SSE1,sum_ai_SSE1;
- __m128d lij_inv_SSE0,sk2_rinv_SSE0;
- __m128d lij_inv_SSE1,sk2_rinv_SSE1;
- __m128d dr_SSE0;
- __m128d dr_SSE1;
- __m128d t1_SSE0,t2_SSE0,t3_SSE0,t4_SSE0;
- __m128d t1_SSE1,t2_SSE1,t3_SSE1,t4_SSE1;
- __m128d obc_mask1_SSE0,obc_mask2_SSE0,obc_mask3_SSE0;
- __m128d obc_mask1_SSE1,obc_mask2_SSE1,obc_mask3_SSE1;
- __m128d uij_SSE0,uij2_SSE0,uij3_SSE0;
- __m128d uij_SSE1,uij2_SSE1,uij3_SSE1;
- __m128d lij_SSE0,lij2_SSE0,lij3_SSE0;
- __m128d lij_SSE1,lij2_SSE1,lij3_SSE1;
- __m128d dlij_SSE0,diff2_SSE0,logterm_SSE0;
- __m128d dlij_SSE1,diff2_SSE1,logterm_SSE1;
- __m128d doffset_SSE,tmpSSE;
-
+ gmx_allvsallgb2_data_t *aadata;
+ int natoms;
+ int ni0, ni1;
+ int nj0, nj1, nj2, nj3;
+ int i, j, k, n;
+ int * mask;
+ int * pmask0;
+ int * pmask1;
+ int * emask0;
+ int * emask1;
+ double * gb_radius;
+ double * vsolv;
+ double * work;
+ double tmpsum[2];
+ double * x_align;
+ double * y_align;
+ double * z_align;
+ int * jindex;
+ double * dadx;
+ double * obc_param;
+ double rad, min_rad;
+ double rai, rai_inv, rai_inv2, sum_ai, sum_ai2, sum_ai3, tsum, tchain;
+
+ __m128d ix_SSE0, iy_SSE0, iz_SSE0;
+ __m128d ix_SSE1, iy_SSE1, iz_SSE1;
+ __m128d gpi_SSE0, rai_SSE0, prod_ai_SSE0;
+ __m128d gpi_SSE1, rai_SSE1, prod_ai_SSE1;
+ __m128d imask_SSE0, jmask_SSE0;
+ __m128d imask_SSE1, jmask_SSE1;
+ __m128d jx_SSE, jy_SSE, jz_SSE;
+ __m128d dx_SSE0, dy_SSE0, dz_SSE0;
+ __m128d dx_SSE1, dy_SSE1, dz_SSE1;
+ __m128d rsq_SSE0, rinv_SSE0, irsq_SSE0, idr4_SSE0, idr6_SSE0;
+ __m128d rsq_SSE1, rinv_SSE1, irsq_SSE1, idr4_SSE1, idr6_SSE1;
+ __m128d raj_SSE, raj_inv_SSE, sk_aj_SSE, sk2_aj_SSE;
+ __m128d ccf_SSE0, dccf_SSE0, prod_SSE0;
+ __m128d ccf_SSE1, dccf_SSE1, prod_SSE1;
+ __m128d icf4_SSE0, icf6_SSE0;
+ __m128d icf4_SSE1, icf6_SSE1;
+ __m128d oneeighth_SSE, onefourth_SSE, half_SSE, one_SSE, two_SSE, four_SSE;
+ __m128d still_p4_SSE, still_p5inv_SSE, still_pip5_SSE;
+ __m128d rai_inv_SSE0;
+ __m128d rai_inv_SSE1;
+ __m128d sk_ai_SSE0, sk2_ai_SSE0, sum_ai_SSE0;
+ __m128d sk_ai_SSE1, sk2_ai_SSE1, sum_ai_SSE1;
+ __m128d lij_inv_SSE0, sk2_rinv_SSE0;
+ __m128d lij_inv_SSE1, sk2_rinv_SSE1;
+ __m128d dr_SSE0;
+ __m128d dr_SSE1;
+ __m128d t1_SSE0, t2_SSE0, t3_SSE0, t4_SSE0;
+ __m128d t1_SSE1, t2_SSE1, t3_SSE1, t4_SSE1;
+ __m128d obc_mask1_SSE0, obc_mask2_SSE0, obc_mask3_SSE0;
+ __m128d obc_mask1_SSE1, obc_mask2_SSE1, obc_mask3_SSE1;
+ __m128d uij_SSE0, uij2_SSE0, uij3_SSE0;
+ __m128d uij_SSE1, uij2_SSE1, uij3_SSE1;
+ __m128d lij_SSE0, lij2_SSE0, lij3_SSE0;
+ __m128d lij_SSE1, lij2_SSE1, lij3_SSE1;
+ __m128d dlij_SSE0, diff2_SSE0, logterm_SSE0;
+ __m128d dlij_SSE1, diff2_SSE1, logterm_SSE1;
+ __m128d doffset_SSE, tmpSSE;
+
natoms = mdatoms->nr;
- ni0 = (mdatoms->start/SIMD_WIDTH)*SIMD_WIDTH;
- ni1 = mdatoms->start+mdatoms->homenr;
-
+ ni0 = 0;
+ ni1 = mdatoms->homenr;
+
n = 0;
-
+
aadata = *((gmx_allvsallgb2_data_t **)paadata);
-
-
- if(aadata==NULL)
- {
- genborn_allvsall_setup(&aadata,top,born,mdatoms,born->gb_doffset,
- egbOBC,TRUE,TRUE,TRUE);
+
+
+ if (aadata == NULL)
+ {
+ genborn_allvsall_setup(&aadata, top, born, mdatoms, born->gb_doffset,
+ egbOBC, TRUE, TRUE, TRUE);
*((gmx_allvsallgb2_data_t **)paadata) = aadata;
- }
-
+ }
+
x_align = aadata->x_align;
- y_align = aadata->y_align;
- z_align = aadata->z_align;
-
+ y_align = aadata->y_align;
+ z_align = aadata->z_align;
+
gb_radius = aadata->gb_radius;
work = aadata->work;
jindex = aadata->jindex_gb;
dadx = fr->dadx;
obc_param = aadata->workparam;
-
+
oneeighth_SSE = _mm_set1_pd(0.125);
onefourth_SSE = _mm_set1_pd(0.25);
half_SSE = _mm_set1_pd(0.5);
two_SSE = _mm_set1_pd(2.0);
four_SSE = _mm_set1_pd(4.0);
doffset_SSE = _mm_set1_pd(born->gb_doffset);
-
- for(i=0;i<natoms;i++)
- {
- x_align[i] = x[3*i];
- y_align[i] = x[3*i+1];
- z_align[i] = x[3*i+2];
- }
-
+
+ for (i = 0; i < natoms; i++)
+ {
+ x_align[i] = x[3*i];
+ y_align[i] = x[3*i+1];
+ z_align[i] = x[3*i+2];
+ }
+
/* Copy again */
- for(i=0;i<natoms/2+1;i++)
- {
- x_align[natoms+i] = x_align[i];
- y_align[natoms+i] = y_align[i];
- z_align[natoms+i] = z_align[i];
- }
-
- for(i=0;i<natoms+natoms/2+1;i++)
+ for (i = 0; i < natoms/2+1; i++)
+ {
+ x_align[natoms+i] = x_align[i];
+ y_align[natoms+i] = y_align[i];
+ z_align[natoms+i] = z_align[i];
+ }
+
+ for (i = 0; i < natoms+natoms/2+1; i++)
{
work[i] = 0;
}
-
- for(i=ni0; i<ni1; i+= UNROLLI)
- {
- /* We assume shifts are NOT used for all-vs-all interactions */
-
- /* Load i atom data */
- ix_SSE0 = _mm_load1_pd(x_align+i);
- iy_SSE0 = _mm_load1_pd(y_align+i);
- iz_SSE0 = _mm_load1_pd(z_align+i);
- ix_SSE1 = _mm_load1_pd(x_align+i+1);
- iy_SSE1 = _mm_load1_pd(y_align+i+1);
- iz_SSE1 = _mm_load1_pd(z_align+i+1);
-
+
+ for (i = ni0; i < ni1; i += UNROLLI)
+ {
+ /* We assume shifts are NOT used for all-vs-all interactions */
+
+ /* Load i atom data */
+ ix_SSE0 = _mm_load1_pd(x_align+i);
+ iy_SSE0 = _mm_load1_pd(y_align+i);
+ iz_SSE0 = _mm_load1_pd(z_align+i);
+ ix_SSE1 = _mm_load1_pd(x_align+i+1);
+ iy_SSE1 = _mm_load1_pd(y_align+i+1);
+ iz_SSE1 = _mm_load1_pd(z_align+i+1);
+
rai_SSE0 = _mm_load1_pd(gb_radius+i);
rai_SSE1 = _mm_load1_pd(gb_radius+i+1);
rai_inv_SSE0 = gmx_mm_inv_pd(rai_SSE0);
rai_inv_SSE1 = gmx_mm_inv_pd(rai_SSE1);
-
+
sk_ai_SSE0 = _mm_load1_pd(obc_param+i);
sk_ai_SSE1 = _mm_load1_pd(obc_param+i+1);
- sk2_ai_SSE0 = _mm_mul_pd(sk_ai_SSE0,sk_ai_SSE0);
- sk2_ai_SSE1 = _mm_mul_pd(sk_ai_SSE1,sk_ai_SSE1);
-
+ sk2_ai_SSE0 = _mm_mul_pd(sk_ai_SSE0, sk_ai_SSE0);
+ sk2_ai_SSE1 = _mm_mul_pd(sk_ai_SSE1, sk_ai_SSE1);
+
sum_ai_SSE0 = _mm_setzero_pd();
sum_ai_SSE1 = _mm_setzero_pd();
-
- /* Load limits for loop over neighbors */
- nj0 = jindex[4*i];
- nj1 = jindex[4*i+1];
- nj2 = jindex[4*i+2];
- nj3 = jindex[4*i+3];
-
+
+ /* Load limits for loop over neighbors */
+ nj0 = jindex[4*i];
+ nj1 = jindex[4*i+1];
+ nj2 = jindex[4*i+2];
+ nj3 = jindex[4*i+3];
+
pmask0 = aadata->prologue_mask_gb[i];
pmask1 = aadata->prologue_mask_gb[i+1];
- emask0 = aadata->epilogue_mask[i];
- emask1 = aadata->epilogue_mask[i+1];
-
+ emask0 = aadata->epilogue_mask[i];
+ emask1 = aadata->epilogue_mask[i+1];
+
imask_SSE0 = _mm_load1_pd((double *)(aadata->imask+2*i));
imask_SSE1 = _mm_load1_pd((double *)(aadata->imask+2*i+2));
-
+
/* Prologue part, including exclusion mask */
- for(j=nj0; j<nj1; j+=UNROLLJ)
- {
+ for (j = nj0; j < nj1; j += UNROLLJ)
+ {
jmask_SSE0 = _mm_load_pd((double *)pmask0);
jmask_SSE1 = _mm_load_pd((double *)pmask1);
- pmask0 += 2*UNROLLJ;
- pmask1 += 2*UNROLLJ;
-
+ pmask0 += 2*UNROLLJ;
+ pmask1 += 2*UNROLLJ;
+
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
-
+
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
/* rsq = dx*dx+dy*dy+dz*dz */
- rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0,dy_SSE0,dz_SSE0);
- rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1,dy_SSE1,dz_SSE1);
-
+ rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0, dy_SSE0, dz_SSE0);
+ rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1, dy_SSE1, dz_SSE1);
+
/* Combine masks */
- jmask_SSE0 = _mm_and_pd(jmask_SSE0,imask_SSE0);
- jmask_SSE1 = _mm_and_pd(jmask_SSE1,imask_SSE1);
-
+ jmask_SSE0 = _mm_and_pd(jmask_SSE0, imask_SSE0);
+ jmask_SSE1 = _mm_and_pd(jmask_SSE1, imask_SSE1);
+
/* Calculate 1/r and 1/r2 */
rinv_SSE0 = gmx_mm_invsqrt_pd(rsq_SSE0);
rinv_SSE1 = gmx_mm_invsqrt_pd(rsq_SSE1);
-
+
/* Apply mask */
- rinv_SSE0 = _mm_and_pd(rinv_SSE0,jmask_SSE0);
- rinv_SSE1 = _mm_and_pd(rinv_SSE1,jmask_SSE1);
-
- dr_SSE0 = _mm_mul_pd(rsq_SSE0,rinv_SSE0);
- dr_SSE1 = _mm_mul_pd(rsq_SSE1,rinv_SSE1);
+ rinv_SSE0 = _mm_and_pd(rinv_SSE0, jmask_SSE0);
+ rinv_SSE1 = _mm_and_pd(rinv_SSE1, jmask_SSE1);
+
+ dr_SSE0 = _mm_mul_pd(rsq_SSE0, rinv_SSE0);
+ dr_SSE1 = _mm_mul_pd(rsq_SSE1, rinv_SSE1);
sk_aj_SSE = _mm_load_pd(obc_param+j);
raj_SSE = _mm_load_pd(gb_radius+j);
raj_inv_SSE = gmx_mm_inv_pd(raj_SSE);
-
+
/* Evaluate influence of atom aj -> ai */
- t1_SSE0 = _mm_add_pd(dr_SSE0,sk_aj_SSE);
- t1_SSE1 = _mm_add_pd(dr_SSE1,sk_aj_SSE);
- t2_SSE0 = _mm_sub_pd(dr_SSE0,sk_aj_SSE);
- t2_SSE1 = _mm_sub_pd(dr_SSE1,sk_aj_SSE);
- t3_SSE0 = _mm_sub_pd(sk_aj_SSE,dr_SSE0);
- t3_SSE1 = _mm_sub_pd(sk_aj_SSE,dr_SSE1);
+ t1_SSE0 = _mm_add_pd(dr_SSE0, sk_aj_SSE);
+ t1_SSE1 = _mm_add_pd(dr_SSE1, sk_aj_SSE);
+ t2_SSE0 = _mm_sub_pd(dr_SSE0, sk_aj_SSE);
+ t2_SSE1 = _mm_sub_pd(dr_SSE1, sk_aj_SSE);
+ t3_SSE0 = _mm_sub_pd(sk_aj_SSE, dr_SSE0);
+ t3_SSE1 = _mm_sub_pd(sk_aj_SSE, dr_SSE1);
obc_mask1_SSE0 = _mm_cmplt_pd(rai_SSE0, t1_SSE0);
obc_mask1_SSE1 = _mm_cmplt_pd(rai_SSE1, t1_SSE1);
obc_mask2_SSE1 = _mm_cmplt_pd(rai_SSE1, t2_SSE1);
obc_mask3_SSE0 = _mm_cmplt_pd(rai_SSE0, t3_SSE0);
obc_mask3_SSE1 = _mm_cmplt_pd(rai_SSE1, t3_SSE1);
- obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0,jmask_SSE0);
- obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1,jmask_SSE1);
+ obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0, jmask_SSE0);
+ obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1, jmask_SSE1);
uij_SSE0 = gmx_mm_inv_pd(t1_SSE0);
uij_SSE1 = gmx_mm_inv_pd(t1_SSE1);
- lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0,gmx_mm_inv_pd(t2_SSE0)),
- _mm_andnot_pd(obc_mask2_SSE0,rai_inv_SSE0));
- lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1,gmx_mm_inv_pd(t2_SSE1)),
- _mm_andnot_pd(obc_mask2_SSE1,rai_inv_SSE1));
- dlij_SSE0 = _mm_and_pd(one_SSE,obc_mask2_SSE0);
- dlij_SSE1 = _mm_and_pd(one_SSE,obc_mask2_SSE1);
-
+ lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0, gmx_mm_inv_pd(t2_SSE0)),
+ _mm_andnot_pd(obc_mask2_SSE0, rai_inv_SSE0));
+ lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1, gmx_mm_inv_pd(t2_SSE1)),
+ _mm_andnot_pd(obc_mask2_SSE1, rai_inv_SSE1));
+ dlij_SSE0 = _mm_and_pd(one_SSE, obc_mask2_SSE0);
+ dlij_SSE1 = _mm_and_pd(one_SSE, obc_mask2_SSE1);
+
uij2_SSE0 = _mm_mul_pd(uij_SSE0, uij_SSE0);
uij2_SSE1 = _mm_mul_pd(uij_SSE1, uij_SSE1);
- uij3_SSE0 = _mm_mul_pd(uij2_SSE0,uij_SSE0);
- uij3_SSE1 = _mm_mul_pd(uij2_SSE1,uij_SSE1);
+ uij3_SSE0 = _mm_mul_pd(uij2_SSE0, uij_SSE0);
+ uij3_SSE1 = _mm_mul_pd(uij2_SSE1, uij_SSE1);
lij2_SSE0 = _mm_mul_pd(lij_SSE0, lij_SSE0);
lij2_SSE1 = _mm_mul_pd(lij_SSE1, lij_SSE1);
- lij3_SSE0 = _mm_mul_pd(lij2_SSE0,lij_SSE0);
- lij3_SSE1 = _mm_mul_pd(lij2_SSE1,lij_SSE1);
-
- diff2_SSE0 = _mm_sub_pd(uij2_SSE0,lij2_SSE0);
- diff2_SSE1 = _mm_sub_pd(uij2_SSE1,lij2_SSE1);
+ lij3_SSE0 = _mm_mul_pd(lij2_SSE0, lij_SSE0);
+ lij3_SSE1 = _mm_mul_pd(lij2_SSE1, lij_SSE1);
+
+ diff2_SSE0 = _mm_sub_pd(uij2_SSE0, lij2_SSE0);
+ diff2_SSE1 = _mm_sub_pd(uij2_SSE1, lij2_SSE1);
lij_inv_SSE0 = gmx_mm_invsqrt_pd(lij2_SSE0);
lij_inv_SSE1 = gmx_mm_invsqrt_pd(lij2_SSE1);
- sk2_aj_SSE = _mm_mul_pd(sk_aj_SSE,sk_aj_SSE);
- sk2_rinv_SSE0 = _mm_mul_pd(sk2_aj_SSE,rinv_SSE0);
- sk2_rinv_SSE1 = _mm_mul_pd(sk2_aj_SSE,rinv_SSE1);
- prod_SSE0 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE0);
- prod_SSE1 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE1);
-
- logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0,lij_inv_SSE0));
- logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1,lij_inv_SSE1));
-
- t1_SSE0 = _mm_sub_pd(lij_SSE0,uij_SSE0);
- t1_SSE1 = _mm_sub_pd(lij_SSE1,uij_SSE1);
+ sk2_aj_SSE = _mm_mul_pd(sk_aj_SSE, sk_aj_SSE);
+ sk2_rinv_SSE0 = _mm_mul_pd(sk2_aj_SSE, rinv_SSE0);
+ sk2_rinv_SSE1 = _mm_mul_pd(sk2_aj_SSE, rinv_SSE1);
+ prod_SSE0 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE0);
+ prod_SSE1 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE1);
+
+ logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0, lij_inv_SSE0));
+ logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1, lij_inv_SSE1));
+
+ t1_SSE0 = _mm_sub_pd(lij_SSE0, uij_SSE0);
+ t1_SSE1 = _mm_sub_pd(lij_SSE1, uij_SSE1);
t2_SSE0 = _mm_mul_pd(diff2_SSE0,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE0),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE0),
prod_SSE0));
t2_SSE1 = _mm_mul_pd(diff2_SSE1,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE1),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE1),
prod_SSE1));
-
- t3_SSE0 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE0,logterm_SSE0));
- t3_SSE1 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE1,logterm_SSE1));
- t1_SSE0 = _mm_add_pd(t1_SSE0,_mm_add_pd(t2_SSE0,t3_SSE0));
- t1_SSE1 = _mm_add_pd(t1_SSE1,_mm_add_pd(t2_SSE1,t3_SSE1));
- t4_SSE0 = _mm_mul_pd(two_SSE,_mm_sub_pd(rai_inv_SSE0,lij_SSE0));
- t4_SSE1 = _mm_mul_pd(two_SSE,_mm_sub_pd(rai_inv_SSE1,lij_SSE1));
- t4_SSE0 = _mm_and_pd(t4_SSE0,obc_mask3_SSE0);
- t4_SSE1 = _mm_and_pd(t4_SSE1,obc_mask3_SSE1);
- t1_SSE0 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE0,t4_SSE0));
- t1_SSE1 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE1,t4_SSE1));
-
- sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
- sum_ai_SSE1 = _mm_add_pd(sum_ai_SSE1,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
-
- t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE0),
- _mm_mul_pd(prod_SSE0,lij3_SSE0));
- t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE1),
- _mm_mul_pd(prod_SSE1,lij3_SSE1));
+
+ t3_SSE0 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE0, logterm_SSE0));
+ t3_SSE1 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE1, logterm_SSE1));
+ t1_SSE0 = _mm_add_pd(t1_SSE0, _mm_add_pd(t2_SSE0, t3_SSE0));
+ t1_SSE1 = _mm_add_pd(t1_SSE1, _mm_add_pd(t2_SSE1, t3_SSE1));
+ t4_SSE0 = _mm_mul_pd(two_SSE, _mm_sub_pd(rai_inv_SSE0, lij_SSE0));
+ t4_SSE1 = _mm_mul_pd(two_SSE, _mm_sub_pd(rai_inv_SSE1, lij_SSE1));
+ t4_SSE0 = _mm_and_pd(t4_SSE0, obc_mask3_SSE0);
+ t4_SSE1 = _mm_and_pd(t4_SSE1, obc_mask3_SSE1);
+ t1_SSE0 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE0, t4_SSE0));
+ t1_SSE1 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE1, t4_SSE1));
+
+ sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
+ sum_ai_SSE1 = _mm_add_pd(sum_ai_SSE1, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
+
+ t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE0),
+ _mm_mul_pd(prod_SSE0, lij3_SSE0));
+ t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE1),
+ _mm_mul_pd(prod_SSE1, lij3_SSE1));
t1_SSE0 = _mm_sub_pd(t1_SSE0,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE0,rinv_SSE0),
- _mm_mul_pd(lij3_SSE0,dr_SSE0))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE0, rinv_SSE0),
+ _mm_mul_pd(lij3_SSE0, dr_SSE0))));
t1_SSE1 = _mm_sub_pd(t1_SSE1,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE1,rinv_SSE1),
- _mm_mul_pd(lij3_SSE1,dr_SSE1))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE1, rinv_SSE1),
+ _mm_mul_pd(lij3_SSE1, dr_SSE1))));
t2_SSE0 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE0,rinv_SSE0),
- _mm_mul_pd(uij3_SSE0,dr_SSE0)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE0, rinv_SSE0),
+ _mm_mul_pd(uij3_SSE0, dr_SSE0)));
t2_SSE1 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE1,rinv_SSE1),
- _mm_mul_pd(uij3_SSE1,dr_SSE1)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE1, rinv_SSE1),
+ _mm_mul_pd(uij3_SSE1, dr_SSE1)));
t2_SSE0 = _mm_sub_pd(t2_SSE0,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE0),
- _mm_mul_pd(prod_SSE0,uij3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE0),
+ _mm_mul_pd(prod_SSE0, uij3_SSE0)));
t2_SSE1 = _mm_sub_pd(t2_SSE1,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE1),
- _mm_mul_pd(prod_SSE1,uij3_SSE1)));
- t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE0),
- _mm_mul_pd(rinv_SSE0,rinv_SSE0));
- t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE1),
- _mm_mul_pd(rinv_SSE1,rinv_SSE1));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE1),
+ _mm_mul_pd(prod_SSE1, uij3_SSE1)));
+ t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE0),
+ _mm_mul_pd(rinv_SSE0, rinv_SSE0));
+ t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE1),
+ _mm_mul_pd(rinv_SSE1, rinv_SSE1));
t3_SSE0 = _mm_sub_pd(t3_SSE0,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE0,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE0, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE0,rinv_SSE0))));
+ _mm_mul_pd(sk2_rinv_SSE0, rinv_SSE0))));
t3_SSE1 = _mm_sub_pd(t3_SSE1,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE1,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE1, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE1,rinv_SSE1))));
-
+ _mm_mul_pd(sk2_rinv_SSE1, rinv_SSE1))));
+
t1_SSE0 = _mm_mul_pd(rinv_SSE0,
- _mm_add_pd(_mm_mul_pd(dlij_SSE0,t1_SSE0),
- _mm_add_pd(t2_SSE0,t3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE0, t1_SSE0),
+ _mm_add_pd(t2_SSE0, t3_SSE0)));
t1_SSE1 = _mm_mul_pd(rinv_SSE1,
- _mm_add_pd(_mm_mul_pd(dlij_SSE1,t1_SSE1),
- _mm_add_pd(t2_SSE1,t3_SSE1)));
-
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE1, t1_SSE1),
+ _mm_add_pd(t2_SSE1, t3_SSE1)));
+
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
dadx += 2;
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
dadx += 2;
-
+
/* Evaluate influence of atom ai -> aj */
- t1_SSE0 = _mm_add_pd(dr_SSE0,sk_ai_SSE0);
- t1_SSE1 = _mm_add_pd(dr_SSE1,sk_ai_SSE1);
- t2_SSE0 = _mm_sub_pd(dr_SSE0,sk_ai_SSE0);
- t2_SSE1 = _mm_sub_pd(dr_SSE1,sk_ai_SSE1);
- t3_SSE0 = _mm_sub_pd(sk_ai_SSE0,dr_SSE0);
- t3_SSE1 = _mm_sub_pd(sk_ai_SSE1,dr_SSE1);
-
+ t1_SSE0 = _mm_add_pd(dr_SSE0, sk_ai_SSE0);
+ t1_SSE1 = _mm_add_pd(dr_SSE1, sk_ai_SSE1);
+ t2_SSE0 = _mm_sub_pd(dr_SSE0, sk_ai_SSE0);
+ t2_SSE1 = _mm_sub_pd(dr_SSE1, sk_ai_SSE1);
+ t3_SSE0 = _mm_sub_pd(sk_ai_SSE0, dr_SSE0);
+ t3_SSE1 = _mm_sub_pd(sk_ai_SSE1, dr_SSE1);
+
obc_mask1_SSE0 = _mm_cmplt_pd(raj_SSE, t1_SSE0);
obc_mask1_SSE1 = _mm_cmplt_pd(raj_SSE, t1_SSE1);
obc_mask2_SSE0 = _mm_cmplt_pd(raj_SSE, t2_SSE0);
obc_mask2_SSE1 = _mm_cmplt_pd(raj_SSE, t2_SSE1);
obc_mask3_SSE0 = _mm_cmplt_pd(raj_SSE, t3_SSE0);
obc_mask3_SSE1 = _mm_cmplt_pd(raj_SSE, t3_SSE1);
- obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0,jmask_SSE0);
- obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1,jmask_SSE1);
-
+ obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0, jmask_SSE0);
+ obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1, jmask_SSE1);
+
uij_SSE0 = gmx_mm_inv_pd(t1_SSE0);
uij_SSE1 = gmx_mm_inv_pd(t1_SSE1);
- lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0,gmx_mm_inv_pd(t2_SSE0)),
- _mm_andnot_pd(obc_mask2_SSE0,raj_inv_SSE));
- lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1,gmx_mm_inv_pd(t2_SSE1)),
- _mm_andnot_pd(obc_mask2_SSE1,raj_inv_SSE));
- dlij_SSE0 = _mm_and_pd(one_SSE,obc_mask2_SSE0);
- dlij_SSE1 = _mm_and_pd(one_SSE,obc_mask2_SSE1);
-
+ lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0, gmx_mm_inv_pd(t2_SSE0)),
+ _mm_andnot_pd(obc_mask2_SSE0, raj_inv_SSE));
+ lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1, gmx_mm_inv_pd(t2_SSE1)),
+ _mm_andnot_pd(obc_mask2_SSE1, raj_inv_SSE));
+ dlij_SSE0 = _mm_and_pd(one_SSE, obc_mask2_SSE0);
+ dlij_SSE1 = _mm_and_pd(one_SSE, obc_mask2_SSE1);
+
uij2_SSE0 = _mm_mul_pd(uij_SSE0, uij_SSE0);
uij2_SSE1 = _mm_mul_pd(uij_SSE1, uij_SSE1);
- uij3_SSE0 = _mm_mul_pd(uij2_SSE0,uij_SSE0);
- uij3_SSE1 = _mm_mul_pd(uij2_SSE1,uij_SSE1);
+ uij3_SSE0 = _mm_mul_pd(uij2_SSE0, uij_SSE0);
+ uij3_SSE1 = _mm_mul_pd(uij2_SSE1, uij_SSE1);
lij2_SSE0 = _mm_mul_pd(lij_SSE0, lij_SSE0);
lij2_SSE1 = _mm_mul_pd(lij_SSE1, lij_SSE1);
- lij3_SSE0 = _mm_mul_pd(lij2_SSE0,lij_SSE0);
- lij3_SSE1 = _mm_mul_pd(lij2_SSE1,lij_SSE1);
-
- diff2_SSE0 = _mm_sub_pd(uij2_SSE0,lij2_SSE0);
- diff2_SSE1 = _mm_sub_pd(uij2_SSE1,lij2_SSE1);
+ lij3_SSE0 = _mm_mul_pd(lij2_SSE0, lij_SSE0);
+ lij3_SSE1 = _mm_mul_pd(lij2_SSE1, lij_SSE1);
+
+ diff2_SSE0 = _mm_sub_pd(uij2_SSE0, lij2_SSE0);
+ diff2_SSE1 = _mm_sub_pd(uij2_SSE1, lij2_SSE1);
lij_inv_SSE0 = gmx_mm_invsqrt_pd(lij2_SSE0);
lij_inv_SSE1 = gmx_mm_invsqrt_pd(lij2_SSE1);
- sk2_rinv_SSE0 = _mm_mul_pd(sk2_ai_SSE0,rinv_SSE0);
- sk2_rinv_SSE1 = _mm_mul_pd(sk2_ai_SSE1,rinv_SSE1);
- prod_SSE0 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE0);
- prod_SSE1 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE1);
-
- logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0,lij_inv_SSE0));
- logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1,lij_inv_SSE1));
- t1_SSE0 = _mm_sub_pd(lij_SSE0,uij_SSE0);
- t1_SSE1 = _mm_sub_pd(lij_SSE1,uij_SSE1);
+ sk2_rinv_SSE0 = _mm_mul_pd(sk2_ai_SSE0, rinv_SSE0);
+ sk2_rinv_SSE1 = _mm_mul_pd(sk2_ai_SSE1, rinv_SSE1);
+ prod_SSE0 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE0);
+ prod_SSE1 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE1);
+
+ logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0, lij_inv_SSE0));
+ logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1, lij_inv_SSE1));
+ t1_SSE0 = _mm_sub_pd(lij_SSE0, uij_SSE0);
+ t1_SSE1 = _mm_sub_pd(lij_SSE1, uij_SSE1);
t2_SSE0 = _mm_mul_pd(diff2_SSE0,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE0),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE0),
prod_SSE0));
t2_SSE1 = _mm_mul_pd(diff2_SSE1,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE1),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE1),
prod_SSE1));
- t3_SSE0 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE0,logterm_SSE0));
- t3_SSE1 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE1,logterm_SSE1));
- t1_SSE0 = _mm_add_pd(t1_SSE0,_mm_add_pd(t2_SSE0,t3_SSE0));
- t1_SSE1 = _mm_add_pd(t1_SSE1,_mm_add_pd(t2_SSE1,t3_SSE1));
- t4_SSE0 = _mm_mul_pd(two_SSE,_mm_sub_pd(raj_inv_SSE,lij_SSE0));
- t4_SSE1 = _mm_mul_pd(two_SSE,_mm_sub_pd(raj_inv_SSE,lij_SSE1));
- t4_SSE0 = _mm_and_pd(t4_SSE0,obc_mask3_SSE0);
- t4_SSE1 = _mm_and_pd(t4_SSE1,obc_mask3_SSE1);
- t1_SSE0 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE0,t4_SSE0));
- t1_SSE1 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE1,t4_SSE1));
-
+ t3_SSE0 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE0, logterm_SSE0));
+ t3_SSE1 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE1, logterm_SSE1));
+ t1_SSE0 = _mm_add_pd(t1_SSE0, _mm_add_pd(t2_SSE0, t3_SSE0));
+ t1_SSE1 = _mm_add_pd(t1_SSE1, _mm_add_pd(t2_SSE1, t3_SSE1));
+ t4_SSE0 = _mm_mul_pd(two_SSE, _mm_sub_pd(raj_inv_SSE, lij_SSE0));
+ t4_SSE1 = _mm_mul_pd(two_SSE, _mm_sub_pd(raj_inv_SSE, lij_SSE1));
+ t4_SSE0 = _mm_and_pd(t4_SSE0, obc_mask3_SSE0);
+ t4_SSE1 = _mm_and_pd(t4_SSE1, obc_mask3_SSE1);
+ t1_SSE0 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE0, t4_SSE0));
+ t1_SSE1 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE1, t4_SSE1));
+
_mm_store_pd(work+j, _mm_add_pd(_mm_load_pd(work+j),
- _mm_add_pd(_mm_and_pd(t1_SSE0,obc_mask1_SSE0),
- _mm_and_pd(t1_SSE1,obc_mask1_SSE1))));
-
- t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE0),
- _mm_mul_pd(prod_SSE0,lij3_SSE0));
- t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE1),
- _mm_mul_pd(prod_SSE1,lij3_SSE1));
+ _mm_add_pd(_mm_and_pd(t1_SSE0, obc_mask1_SSE0),
+ _mm_and_pd(t1_SSE1, obc_mask1_SSE1))));
+
+ t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE0),
+ _mm_mul_pd(prod_SSE0, lij3_SSE0));
+ t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE1),
+ _mm_mul_pd(prod_SSE1, lij3_SSE1));
t1_SSE0 = _mm_sub_pd(t1_SSE0,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE0,rinv_SSE0),
- _mm_mul_pd(lij3_SSE0,dr_SSE0))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE0, rinv_SSE0),
+ _mm_mul_pd(lij3_SSE0, dr_SSE0))));
t1_SSE1 = _mm_sub_pd(t1_SSE1,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE1,rinv_SSE1),
- _mm_mul_pd(lij3_SSE1,dr_SSE1))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE1, rinv_SSE1),
+ _mm_mul_pd(lij3_SSE1, dr_SSE1))));
t2_SSE0 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE0,rinv_SSE0),
- _mm_mul_pd(uij3_SSE0,dr_SSE0)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE0, rinv_SSE0),
+ _mm_mul_pd(uij3_SSE0, dr_SSE0)));
t2_SSE1 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE1,rinv_SSE1),
- _mm_mul_pd(uij3_SSE1,dr_SSE1)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE1, rinv_SSE1),
+ _mm_mul_pd(uij3_SSE1, dr_SSE1)));
t2_SSE0 = _mm_sub_pd(t2_SSE0,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE0),
- _mm_mul_pd(prod_SSE0,uij3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE0),
+ _mm_mul_pd(prod_SSE0, uij3_SSE0)));
t2_SSE1 = _mm_sub_pd(t2_SSE1,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE1),
- _mm_mul_pd(prod_SSE1,uij3_SSE1)));
-
- t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE0),
- _mm_mul_pd(rinv_SSE0,rinv_SSE0));
- t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE1),
- _mm_mul_pd(rinv_SSE1,rinv_SSE1));
-
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE1),
+ _mm_mul_pd(prod_SSE1, uij3_SSE1)));
+
+ t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE0),
+ _mm_mul_pd(rinv_SSE0, rinv_SSE0));
+ t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE1),
+ _mm_mul_pd(rinv_SSE1, rinv_SSE1));
+
t3_SSE0 = _mm_sub_pd(t3_SSE0,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE0,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE0, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE0,rinv_SSE0))));
+ _mm_mul_pd(sk2_rinv_SSE0, rinv_SSE0))));
t3_SSE1 = _mm_sub_pd(t3_SSE1,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE1,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE1, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE1,rinv_SSE1))));
-
-
+ _mm_mul_pd(sk2_rinv_SSE1, rinv_SSE1))));
+
+
t1_SSE0 = _mm_mul_pd(rinv_SSE0,
- _mm_add_pd(_mm_mul_pd(dlij_SSE0,t1_SSE0),
- _mm_add_pd(t2_SSE0,t3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE0, t1_SSE0),
+ _mm_add_pd(t2_SSE0, t3_SSE0)));
t1_SSE1 = _mm_mul_pd(rinv_SSE1,
- _mm_add_pd(_mm_mul_pd(dlij_SSE1,t1_SSE1),
- _mm_add_pd(t2_SSE1,t3_SSE1)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE1, t1_SSE1),
+ _mm_add_pd(t2_SSE1, t3_SSE1)));
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
+ dadx += 2;
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
dadx += 2;
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
- dadx += 2;
}
-
+
/* Main part, no exclusions */
- for(j=nj1; j<nj2; j+=UNROLLJ)
- {
+ for (j = nj1; j < nj2; j += UNROLLJ)
+ {
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
-
+
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
/* rsq = dx*dx+dy*dy+dz*dz */
- rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0,dy_SSE0,dz_SSE0);
- rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1,dy_SSE1,dz_SSE1);
-
+ rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0, dy_SSE0, dz_SSE0);
+ rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1, dy_SSE1, dz_SSE1);
+
/* Calculate 1/r and 1/r2 */
rinv_SSE0 = gmx_mm_invsqrt_pd(rsq_SSE0);
rinv_SSE1 = gmx_mm_invsqrt_pd(rsq_SSE1);
-
+
/* Apply mask */
- rinv_SSE0 = _mm_and_pd(rinv_SSE0,imask_SSE0);
- rinv_SSE1 = _mm_and_pd(rinv_SSE1,imask_SSE1);
-
- dr_SSE0 = _mm_mul_pd(rsq_SSE0,rinv_SSE0);
- dr_SSE1 = _mm_mul_pd(rsq_SSE1,rinv_SSE1);
-
+ rinv_SSE0 = _mm_and_pd(rinv_SSE0, imask_SSE0);
+ rinv_SSE1 = _mm_and_pd(rinv_SSE1, imask_SSE1);
+
+ dr_SSE0 = _mm_mul_pd(rsq_SSE0, rinv_SSE0);
+ dr_SSE1 = _mm_mul_pd(rsq_SSE1, rinv_SSE1);
+
sk_aj_SSE = _mm_load_pd(obc_param+j);
raj_SSE = _mm_load_pd(gb_radius+j);
raj_inv_SSE = gmx_mm_inv_pd(raj_SSE);
-
+
/* Evaluate influence of atom aj -> ai */
- t1_SSE0 = _mm_add_pd(dr_SSE0,sk_aj_SSE);
- t1_SSE1 = _mm_add_pd(dr_SSE1,sk_aj_SSE);
- t2_SSE0 = _mm_sub_pd(dr_SSE0,sk_aj_SSE);
- t2_SSE1 = _mm_sub_pd(dr_SSE1,sk_aj_SSE);
- t3_SSE0 = _mm_sub_pd(sk_aj_SSE,dr_SSE0);
- t3_SSE1 = _mm_sub_pd(sk_aj_SSE,dr_SSE1);
-
+ t1_SSE0 = _mm_add_pd(dr_SSE0, sk_aj_SSE);
+ t1_SSE1 = _mm_add_pd(dr_SSE1, sk_aj_SSE);
+ t2_SSE0 = _mm_sub_pd(dr_SSE0, sk_aj_SSE);
+ t2_SSE1 = _mm_sub_pd(dr_SSE1, sk_aj_SSE);
+ t3_SSE0 = _mm_sub_pd(sk_aj_SSE, dr_SSE0);
+ t3_SSE1 = _mm_sub_pd(sk_aj_SSE, dr_SSE1);
+
obc_mask1_SSE0 = _mm_cmplt_pd(rai_SSE0, t1_SSE0);
obc_mask1_SSE1 = _mm_cmplt_pd(rai_SSE1, t1_SSE1);
obc_mask2_SSE0 = _mm_cmplt_pd(rai_SSE0, t2_SSE0);
obc_mask2_SSE1 = _mm_cmplt_pd(rai_SSE1, t2_SSE1);
obc_mask3_SSE0 = _mm_cmplt_pd(rai_SSE0, t3_SSE0);
obc_mask3_SSE1 = _mm_cmplt_pd(rai_SSE1, t3_SSE1);
- obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0,imask_SSE0);
- obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1,imask_SSE1);
-
+ obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0, imask_SSE0);
+ obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1, imask_SSE1);
+
uij_SSE0 = gmx_mm_inv_pd(t1_SSE0);
uij_SSE1 = gmx_mm_inv_pd(t1_SSE1);
- lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0,gmx_mm_inv_pd(t2_SSE0)),
- _mm_andnot_pd(obc_mask2_SSE0,rai_inv_SSE0));
- lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1,gmx_mm_inv_pd(t2_SSE1)),
- _mm_andnot_pd(obc_mask2_SSE1,rai_inv_SSE1));
- dlij_SSE0 = _mm_and_pd(one_SSE,obc_mask2_SSE0);
- dlij_SSE1 = _mm_and_pd(one_SSE,obc_mask2_SSE1);
-
+ lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0, gmx_mm_inv_pd(t2_SSE0)),
+ _mm_andnot_pd(obc_mask2_SSE0, rai_inv_SSE0));
+ lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1, gmx_mm_inv_pd(t2_SSE1)),
+ _mm_andnot_pd(obc_mask2_SSE1, rai_inv_SSE1));
+ dlij_SSE0 = _mm_and_pd(one_SSE, obc_mask2_SSE0);
+ dlij_SSE1 = _mm_and_pd(one_SSE, obc_mask2_SSE1);
+
uij2_SSE0 = _mm_mul_pd(uij_SSE0, uij_SSE0);
uij2_SSE1 = _mm_mul_pd(uij_SSE1, uij_SSE1);
- uij3_SSE0 = _mm_mul_pd(uij2_SSE0,uij_SSE0);
- uij3_SSE1 = _mm_mul_pd(uij2_SSE1,uij_SSE1);
+ uij3_SSE0 = _mm_mul_pd(uij2_SSE0, uij_SSE0);
+ uij3_SSE1 = _mm_mul_pd(uij2_SSE1, uij_SSE1);
lij2_SSE0 = _mm_mul_pd(lij_SSE0, lij_SSE0);
lij2_SSE1 = _mm_mul_pd(lij_SSE1, lij_SSE1);
- lij3_SSE0 = _mm_mul_pd(lij2_SSE0,lij_SSE0);
- lij3_SSE1 = _mm_mul_pd(lij2_SSE1,lij_SSE1);
-
- diff2_SSE0 = _mm_sub_pd(uij2_SSE0,lij2_SSE0);
- diff2_SSE1 = _mm_sub_pd(uij2_SSE1,lij2_SSE1);
+ lij3_SSE0 = _mm_mul_pd(lij2_SSE0, lij_SSE0);
+ lij3_SSE1 = _mm_mul_pd(lij2_SSE1, lij_SSE1);
+
+ diff2_SSE0 = _mm_sub_pd(uij2_SSE0, lij2_SSE0);
+ diff2_SSE1 = _mm_sub_pd(uij2_SSE1, lij2_SSE1);
lij_inv_SSE0 = gmx_mm_invsqrt_pd(lij2_SSE0);
lij_inv_SSE1 = gmx_mm_invsqrt_pd(lij2_SSE1);
- sk2_aj_SSE = _mm_mul_pd(sk_aj_SSE,sk_aj_SSE);
- sk2_rinv_SSE0 = _mm_mul_pd(sk2_aj_SSE,rinv_SSE0);
- sk2_rinv_SSE1 = _mm_mul_pd(sk2_aj_SSE,rinv_SSE1);
- prod_SSE0 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE0);
- prod_SSE1 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE1);
-
- logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0,lij_inv_SSE0));
- logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1,lij_inv_SSE1));
-
- t1_SSE0 = _mm_sub_pd(lij_SSE0,uij_SSE0);
- t1_SSE1 = _mm_sub_pd(lij_SSE1,uij_SSE1);
+ sk2_aj_SSE = _mm_mul_pd(sk_aj_SSE, sk_aj_SSE);
+ sk2_rinv_SSE0 = _mm_mul_pd(sk2_aj_SSE, rinv_SSE0);
+ sk2_rinv_SSE1 = _mm_mul_pd(sk2_aj_SSE, rinv_SSE1);
+ prod_SSE0 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE0);
+ prod_SSE1 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE1);
+
+ logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0, lij_inv_SSE0));
+ logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1, lij_inv_SSE1));
+
+ t1_SSE0 = _mm_sub_pd(lij_SSE0, uij_SSE0);
+ t1_SSE1 = _mm_sub_pd(lij_SSE1, uij_SSE1);
t2_SSE0 = _mm_mul_pd(diff2_SSE0,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE0),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE0),
prod_SSE0));
t2_SSE1 = _mm_mul_pd(diff2_SSE1,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE1),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE1),
prod_SSE1));
-
- t3_SSE0 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE0,logterm_SSE0));
- t3_SSE1 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE1,logterm_SSE1));
- t1_SSE0 = _mm_add_pd(t1_SSE0,_mm_add_pd(t2_SSE0,t3_SSE0));
- t1_SSE1 = _mm_add_pd(t1_SSE1,_mm_add_pd(t2_SSE1,t3_SSE1));
- t4_SSE0 = _mm_mul_pd(two_SSE,_mm_sub_pd(rai_inv_SSE0,lij_SSE0));
- t4_SSE1 = _mm_mul_pd(two_SSE,_mm_sub_pd(rai_inv_SSE1,lij_SSE1));
- t4_SSE0 = _mm_and_pd(t4_SSE0,obc_mask3_SSE0);
- t4_SSE1 = _mm_and_pd(t4_SSE1,obc_mask3_SSE1);
- t1_SSE0 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE0,t4_SSE0));
- t1_SSE1 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE1,t4_SSE1));
-
- sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
- sum_ai_SSE1 = _mm_add_pd(sum_ai_SSE1,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
-
- t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE0),
- _mm_mul_pd(prod_SSE0,lij3_SSE0));
- t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE1),
- _mm_mul_pd(prod_SSE1,lij3_SSE1));
-
+
+ t3_SSE0 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE0, logterm_SSE0));
+ t3_SSE1 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE1, logterm_SSE1));
+ t1_SSE0 = _mm_add_pd(t1_SSE0, _mm_add_pd(t2_SSE0, t3_SSE0));
+ t1_SSE1 = _mm_add_pd(t1_SSE1, _mm_add_pd(t2_SSE1, t3_SSE1));
+ t4_SSE0 = _mm_mul_pd(two_SSE, _mm_sub_pd(rai_inv_SSE0, lij_SSE0));
+ t4_SSE1 = _mm_mul_pd(two_SSE, _mm_sub_pd(rai_inv_SSE1, lij_SSE1));
+ t4_SSE0 = _mm_and_pd(t4_SSE0, obc_mask3_SSE0);
+ t4_SSE1 = _mm_and_pd(t4_SSE1, obc_mask3_SSE1);
+ t1_SSE0 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE0, t4_SSE0));
+ t1_SSE1 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE1, t4_SSE1));
+
+ sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
+ sum_ai_SSE1 = _mm_add_pd(sum_ai_SSE1, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
+
+ t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE0),
+ _mm_mul_pd(prod_SSE0, lij3_SSE0));
+ t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE1),
+ _mm_mul_pd(prod_SSE1, lij3_SSE1));
+
t1_SSE0 = _mm_sub_pd(t1_SSE0,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE0,rinv_SSE0),
- _mm_mul_pd(lij3_SSE0,dr_SSE0))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE0, rinv_SSE0),
+ _mm_mul_pd(lij3_SSE0, dr_SSE0))));
t1_SSE1 = _mm_sub_pd(t1_SSE1,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE1,rinv_SSE1),
- _mm_mul_pd(lij3_SSE1,dr_SSE1))));
-
+ _mm_add_pd(_mm_mul_pd(lij_SSE1, rinv_SSE1),
+ _mm_mul_pd(lij3_SSE1, dr_SSE1))));
+
t2_SSE0 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE0,rinv_SSE0),
- _mm_mul_pd(uij3_SSE0,dr_SSE0)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE0, rinv_SSE0),
+ _mm_mul_pd(uij3_SSE0, dr_SSE0)));
t2_SSE1 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE1,rinv_SSE1),
- _mm_mul_pd(uij3_SSE1,dr_SSE1)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE1, rinv_SSE1),
+ _mm_mul_pd(uij3_SSE1, dr_SSE1)));
t2_SSE0 = _mm_sub_pd(t2_SSE0,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE0),
- _mm_mul_pd(prod_SSE0,uij3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE0),
+ _mm_mul_pd(prod_SSE0, uij3_SSE0)));
t2_SSE1 = _mm_sub_pd(t2_SSE1,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE1),
- _mm_mul_pd(prod_SSE1,uij3_SSE1)));
- t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE0),
- _mm_mul_pd(rinv_SSE0,rinv_SSE0));
- t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE1),
- _mm_mul_pd(rinv_SSE1,rinv_SSE1));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE1),
+ _mm_mul_pd(prod_SSE1, uij3_SSE1)));
+ t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE0),
+ _mm_mul_pd(rinv_SSE0, rinv_SSE0));
+ t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE1),
+ _mm_mul_pd(rinv_SSE1, rinv_SSE1));
t3_SSE0 = _mm_sub_pd(t3_SSE0,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE0,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE0, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE0,rinv_SSE0))));
+ _mm_mul_pd(sk2_rinv_SSE0, rinv_SSE0))));
t3_SSE1 = _mm_sub_pd(t3_SSE1,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE1,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE1, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE1,rinv_SSE1))));
-
+ _mm_mul_pd(sk2_rinv_SSE1, rinv_SSE1))));
+
t1_SSE0 = _mm_mul_pd(rinv_SSE0,
- _mm_add_pd(_mm_mul_pd(dlij_SSE0,t1_SSE0),
- _mm_add_pd(t2_SSE0,t3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE0, t1_SSE0),
+ _mm_add_pd(t2_SSE0, t3_SSE0)));
t1_SSE1 = _mm_mul_pd(rinv_SSE1,
- _mm_add_pd(_mm_mul_pd(dlij_SSE1,t1_SSE1),
- _mm_add_pd(t2_SSE1,t3_SSE1)));
-
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE1, t1_SSE1),
+ _mm_add_pd(t2_SSE1, t3_SSE1)));
+
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
dadx += 2;
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
dadx += 2;
-
+
/* Evaluate influence of atom ai -> aj */
- t1_SSE0 = _mm_add_pd(dr_SSE0,sk_ai_SSE0);
- t1_SSE1 = _mm_add_pd(dr_SSE1,sk_ai_SSE1);
- t2_SSE0 = _mm_sub_pd(dr_SSE0,sk_ai_SSE0);
- t2_SSE1 = _mm_sub_pd(dr_SSE1,sk_ai_SSE1);
- t3_SSE0 = _mm_sub_pd(sk_ai_SSE0,dr_SSE0);
- t3_SSE1 = _mm_sub_pd(sk_ai_SSE1,dr_SSE1);
-
+ t1_SSE0 = _mm_add_pd(dr_SSE0, sk_ai_SSE0);
+ t1_SSE1 = _mm_add_pd(dr_SSE1, sk_ai_SSE1);
+ t2_SSE0 = _mm_sub_pd(dr_SSE0, sk_ai_SSE0);
+ t2_SSE1 = _mm_sub_pd(dr_SSE1, sk_ai_SSE1);
+ t3_SSE0 = _mm_sub_pd(sk_ai_SSE0, dr_SSE0);
+ t3_SSE1 = _mm_sub_pd(sk_ai_SSE1, dr_SSE1);
+
obc_mask1_SSE0 = _mm_cmplt_pd(raj_SSE, t1_SSE0);
obc_mask1_SSE1 = _mm_cmplt_pd(raj_SSE, t1_SSE1);
obc_mask2_SSE0 = _mm_cmplt_pd(raj_SSE, t2_SSE0);
obc_mask2_SSE1 = _mm_cmplt_pd(raj_SSE, t2_SSE1);
obc_mask3_SSE0 = _mm_cmplt_pd(raj_SSE, t3_SSE0);
obc_mask3_SSE1 = _mm_cmplt_pd(raj_SSE, t3_SSE1);
- obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0,imask_SSE0);
- obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1,imask_SSE1);
-
+ obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0, imask_SSE0);
+ obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1, imask_SSE1);
+
uij_SSE0 = gmx_mm_inv_pd(t1_SSE0);
uij_SSE1 = gmx_mm_inv_pd(t1_SSE1);
- lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0,gmx_mm_inv_pd(t2_SSE0)),
- _mm_andnot_pd(obc_mask2_SSE0,raj_inv_SSE));
- lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1,gmx_mm_inv_pd(t2_SSE1)),
- _mm_andnot_pd(obc_mask2_SSE1,raj_inv_SSE));
- dlij_SSE0 = _mm_and_pd(one_SSE,obc_mask2_SSE0);
- dlij_SSE1 = _mm_and_pd(one_SSE,obc_mask2_SSE1);
-
+ lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0, gmx_mm_inv_pd(t2_SSE0)),
+ _mm_andnot_pd(obc_mask2_SSE0, raj_inv_SSE));
+ lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1, gmx_mm_inv_pd(t2_SSE1)),
+ _mm_andnot_pd(obc_mask2_SSE1, raj_inv_SSE));
+ dlij_SSE0 = _mm_and_pd(one_SSE, obc_mask2_SSE0);
+ dlij_SSE1 = _mm_and_pd(one_SSE, obc_mask2_SSE1);
+
uij2_SSE0 = _mm_mul_pd(uij_SSE0, uij_SSE0);
uij2_SSE1 = _mm_mul_pd(uij_SSE1, uij_SSE1);
- uij3_SSE0 = _mm_mul_pd(uij2_SSE0,uij_SSE0);
- uij3_SSE1 = _mm_mul_pd(uij2_SSE1,uij_SSE1);
+ uij3_SSE0 = _mm_mul_pd(uij2_SSE0, uij_SSE0);
+ uij3_SSE1 = _mm_mul_pd(uij2_SSE1, uij_SSE1);
lij2_SSE0 = _mm_mul_pd(lij_SSE0, lij_SSE0);
lij2_SSE1 = _mm_mul_pd(lij_SSE1, lij_SSE1);
- lij3_SSE0 = _mm_mul_pd(lij2_SSE0,lij_SSE0);
- lij3_SSE1 = _mm_mul_pd(lij2_SSE1,lij_SSE1);
-
- diff2_SSE0 = _mm_sub_pd(uij2_SSE0,lij2_SSE0);
- diff2_SSE1 = _mm_sub_pd(uij2_SSE1,lij2_SSE1);
+ lij3_SSE0 = _mm_mul_pd(lij2_SSE0, lij_SSE0);
+ lij3_SSE1 = _mm_mul_pd(lij2_SSE1, lij_SSE1);
+
+ diff2_SSE0 = _mm_sub_pd(uij2_SSE0, lij2_SSE0);
+ diff2_SSE1 = _mm_sub_pd(uij2_SSE1, lij2_SSE1);
lij_inv_SSE0 = gmx_mm_invsqrt_pd(lij2_SSE0);
lij_inv_SSE1 = gmx_mm_invsqrt_pd(lij2_SSE1);
- sk2_rinv_SSE0 = _mm_mul_pd(sk2_ai_SSE0,rinv_SSE0);
- sk2_rinv_SSE1 = _mm_mul_pd(sk2_ai_SSE1,rinv_SSE1);
- prod_SSE0 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE0);
- prod_SSE1 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE1);
-
- logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0,lij_inv_SSE0));
- logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1,lij_inv_SSE1));
- t1_SSE0 = _mm_sub_pd(lij_SSE0,uij_SSE0);
- t1_SSE1 = _mm_sub_pd(lij_SSE1,uij_SSE1);
+ sk2_rinv_SSE0 = _mm_mul_pd(sk2_ai_SSE0, rinv_SSE0);
+ sk2_rinv_SSE1 = _mm_mul_pd(sk2_ai_SSE1, rinv_SSE1);
+ prod_SSE0 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE0);
+ prod_SSE1 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE1);
+
+ logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0, lij_inv_SSE0));
+ logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1, lij_inv_SSE1));
+ t1_SSE0 = _mm_sub_pd(lij_SSE0, uij_SSE0);
+ t1_SSE1 = _mm_sub_pd(lij_SSE1, uij_SSE1);
t2_SSE0 = _mm_mul_pd(diff2_SSE0,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE0),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE0),
prod_SSE0));
t2_SSE1 = _mm_mul_pd(diff2_SSE1,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE1),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE1),
prod_SSE1));
- t3_SSE0 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE0,logterm_SSE0));
- t3_SSE1 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE1,logterm_SSE1));
- t1_SSE0 = _mm_add_pd(t1_SSE0,_mm_add_pd(t2_SSE0,t3_SSE0));
- t1_SSE1 = _mm_add_pd(t1_SSE1,_mm_add_pd(t2_SSE1,t3_SSE1));
- t4_SSE0 = _mm_mul_pd(two_SSE,_mm_sub_pd(raj_inv_SSE,lij_SSE0));
- t4_SSE1 = _mm_mul_pd(two_SSE,_mm_sub_pd(raj_inv_SSE,lij_SSE1));
- t4_SSE0 = _mm_and_pd(t4_SSE0,obc_mask3_SSE0);
- t4_SSE1 = _mm_and_pd(t4_SSE1,obc_mask3_SSE1);
- t1_SSE0 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE0,t4_SSE0));
- t1_SSE1 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE1,t4_SSE1));
-
+ t3_SSE0 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE0, logterm_SSE0));
+ t3_SSE1 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE1, logterm_SSE1));
+ t1_SSE0 = _mm_add_pd(t1_SSE0, _mm_add_pd(t2_SSE0, t3_SSE0));
+ t1_SSE1 = _mm_add_pd(t1_SSE1, _mm_add_pd(t2_SSE1, t3_SSE1));
+ t4_SSE0 = _mm_mul_pd(two_SSE, _mm_sub_pd(raj_inv_SSE, lij_SSE0));
+ t4_SSE1 = _mm_mul_pd(two_SSE, _mm_sub_pd(raj_inv_SSE, lij_SSE1));
+ t4_SSE0 = _mm_and_pd(t4_SSE0, obc_mask3_SSE0);
+ t4_SSE1 = _mm_and_pd(t4_SSE1, obc_mask3_SSE1);
+ t1_SSE0 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE0, t4_SSE0));
+ t1_SSE1 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE1, t4_SSE1));
+
_mm_store_pd(work+j, _mm_add_pd(_mm_load_pd(work+j),
- _mm_add_pd(_mm_and_pd(t1_SSE0,obc_mask1_SSE0),
- _mm_and_pd(t1_SSE1,obc_mask1_SSE1))));
-
- t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE0),
- _mm_mul_pd(prod_SSE0,lij3_SSE0));
- t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE1),
- _mm_mul_pd(prod_SSE1,lij3_SSE1));
+ _mm_add_pd(_mm_and_pd(t1_SSE0, obc_mask1_SSE0),
+ _mm_and_pd(t1_SSE1, obc_mask1_SSE1))));
+
+ t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE0),
+ _mm_mul_pd(prod_SSE0, lij3_SSE0));
+ t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE1),
+ _mm_mul_pd(prod_SSE1, lij3_SSE1));
t1_SSE0 = _mm_sub_pd(t1_SSE0,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE0,rinv_SSE0),
- _mm_mul_pd(lij3_SSE0,dr_SSE0))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE0, rinv_SSE0),
+ _mm_mul_pd(lij3_SSE0, dr_SSE0))));
t1_SSE1 = _mm_sub_pd(t1_SSE1,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE1,rinv_SSE1),
- _mm_mul_pd(lij3_SSE1,dr_SSE1))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE1, rinv_SSE1),
+ _mm_mul_pd(lij3_SSE1, dr_SSE1))));
t2_SSE0 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE0,rinv_SSE0),
- _mm_mul_pd(uij3_SSE0,dr_SSE0)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE0, rinv_SSE0),
+ _mm_mul_pd(uij3_SSE0, dr_SSE0)));
t2_SSE1 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE1,rinv_SSE1),
- _mm_mul_pd(uij3_SSE1,dr_SSE1)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE1, rinv_SSE1),
+ _mm_mul_pd(uij3_SSE1, dr_SSE1)));
t2_SSE0 = _mm_sub_pd(t2_SSE0,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE0),
- _mm_mul_pd(prod_SSE0,uij3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE0),
+ _mm_mul_pd(prod_SSE0, uij3_SSE0)));
t2_SSE1 = _mm_sub_pd(t2_SSE1,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE1),
- _mm_mul_pd(prod_SSE1,uij3_SSE1)));
-
- t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE0),
- _mm_mul_pd(rinv_SSE0,rinv_SSE0));
- t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE1),
- _mm_mul_pd(rinv_SSE1,rinv_SSE1));
-
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE1),
+ _mm_mul_pd(prod_SSE1, uij3_SSE1)));
+
+ t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE0),
+ _mm_mul_pd(rinv_SSE0, rinv_SSE0));
+ t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE1),
+ _mm_mul_pd(rinv_SSE1, rinv_SSE1));
+
t3_SSE0 = _mm_sub_pd(t3_SSE0,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE0,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE0, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE0,rinv_SSE0))));
+ _mm_mul_pd(sk2_rinv_SSE0, rinv_SSE0))));
t3_SSE1 = _mm_sub_pd(t3_SSE1,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE1,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE1, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE1,rinv_SSE1))));
-
+ _mm_mul_pd(sk2_rinv_SSE1, rinv_SSE1))));
+
t1_SSE0 = _mm_mul_pd(rinv_SSE0,
- _mm_add_pd(_mm_mul_pd(dlij_SSE0,t1_SSE0),
- _mm_add_pd(t2_SSE0,t3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE0, t1_SSE0),
+ _mm_add_pd(t2_SSE0, t3_SSE0)));
t1_SSE1 = _mm_mul_pd(rinv_SSE1,
- _mm_add_pd(_mm_mul_pd(dlij_SSE1,t1_SSE1),
- _mm_add_pd(t2_SSE1,t3_SSE1)));
-
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE1, t1_SSE1),
+ _mm_add_pd(t2_SSE1, t3_SSE1)));
+
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
dadx += 2;
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
dadx += 2;
}
/* Epilogue part, including exclusion mask */
- for(j=nj2; j<nj3; j+=UNROLLJ)
- {
+ for (j = nj2; j < nj3; j += UNROLLJ)
+ {
jmask_SSE0 = _mm_load_pd((double *)emask0);
jmask_SSE1 = _mm_load_pd((double *)emask1);
- emask0 += 2*UNROLLJ;
- emask1 += 2*UNROLLJ;
-
+ emask0 += 2*UNROLLJ;
+ emask1 += 2*UNROLLJ;
+
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
-
+
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
/* rsq = dx*dx+dy*dy+dz*dz */
- rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0,dy_SSE0,dz_SSE0);
- rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1,dy_SSE1,dz_SSE1);
-
+ rsq_SSE0 = gmx_mm_calc_rsq_pd(dx_SSE0, dy_SSE0, dz_SSE0);
+ rsq_SSE1 = gmx_mm_calc_rsq_pd(dx_SSE1, dy_SSE1, dz_SSE1);
+
/* Combine masks */
- jmask_SSE0 = _mm_and_pd(jmask_SSE0,imask_SSE0);
- jmask_SSE1 = _mm_and_pd(jmask_SSE1,imask_SSE1);
-
+ jmask_SSE0 = _mm_and_pd(jmask_SSE0, imask_SSE0);
+ jmask_SSE1 = _mm_and_pd(jmask_SSE1, imask_SSE1);
+
/* Calculate 1/r and 1/r2 */
rinv_SSE0 = gmx_mm_invsqrt_pd(rsq_SSE0);
rinv_SSE1 = gmx_mm_invsqrt_pd(rsq_SSE1);
-
+
/* Apply mask */
- rinv_SSE0 = _mm_and_pd(rinv_SSE0,jmask_SSE0);
- rinv_SSE1 = _mm_and_pd(rinv_SSE1,jmask_SSE1);
-
- dr_SSE0 = _mm_mul_pd(rsq_SSE0,rinv_SSE0);
- dr_SSE1 = _mm_mul_pd(rsq_SSE1,rinv_SSE1);
-
+ rinv_SSE0 = _mm_and_pd(rinv_SSE0, jmask_SSE0);
+ rinv_SSE1 = _mm_and_pd(rinv_SSE1, jmask_SSE1);
+
+ dr_SSE0 = _mm_mul_pd(rsq_SSE0, rinv_SSE0);
+ dr_SSE1 = _mm_mul_pd(rsq_SSE1, rinv_SSE1);
+
sk_aj_SSE = _mm_load_pd(obc_param+j);
raj_SSE = _mm_load_pd(gb_radius+j);
raj_inv_SSE = gmx_mm_inv_pd(raj_SSE);
-
+
/* Evaluate influence of atom aj -> ai */
- t1_SSE0 = _mm_add_pd(dr_SSE0,sk_aj_SSE);
- t1_SSE1 = _mm_add_pd(dr_SSE1,sk_aj_SSE);
- t2_SSE0 = _mm_sub_pd(dr_SSE0,sk_aj_SSE);
- t2_SSE1 = _mm_sub_pd(dr_SSE1,sk_aj_SSE);
- t3_SSE0 = _mm_sub_pd(sk_aj_SSE,dr_SSE0);
- t3_SSE1 = _mm_sub_pd(sk_aj_SSE,dr_SSE1);
-
+ t1_SSE0 = _mm_add_pd(dr_SSE0, sk_aj_SSE);
+ t1_SSE1 = _mm_add_pd(dr_SSE1, sk_aj_SSE);
+ t2_SSE0 = _mm_sub_pd(dr_SSE0, sk_aj_SSE);
+ t2_SSE1 = _mm_sub_pd(dr_SSE1, sk_aj_SSE);
+ t3_SSE0 = _mm_sub_pd(sk_aj_SSE, dr_SSE0);
+ t3_SSE1 = _mm_sub_pd(sk_aj_SSE, dr_SSE1);
+
obc_mask1_SSE0 = _mm_cmplt_pd(rai_SSE0, t1_SSE0);
obc_mask1_SSE1 = _mm_cmplt_pd(rai_SSE1, t1_SSE1);
obc_mask2_SSE0 = _mm_cmplt_pd(rai_SSE0, t2_SSE0);
obc_mask2_SSE1 = _mm_cmplt_pd(rai_SSE1, t2_SSE1);
obc_mask3_SSE0 = _mm_cmplt_pd(rai_SSE0, t3_SSE0);
obc_mask3_SSE1 = _mm_cmplt_pd(rai_SSE1, t3_SSE1);
- obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0,jmask_SSE0);
- obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1,jmask_SSE1);
-
+ obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0, jmask_SSE0);
+ obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1, jmask_SSE1);
+
uij_SSE0 = gmx_mm_inv_pd(t1_SSE0);
uij_SSE1 = gmx_mm_inv_pd(t1_SSE1);
- lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0,gmx_mm_inv_pd(t2_SSE0)),
- _mm_andnot_pd(obc_mask2_SSE0,rai_inv_SSE0));
- lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1,gmx_mm_inv_pd(t2_SSE1)),
- _mm_andnot_pd(obc_mask2_SSE1,rai_inv_SSE1));
-
- dlij_SSE0 = _mm_and_pd(one_SSE,obc_mask2_SSE0);
- dlij_SSE1 = _mm_and_pd(one_SSE,obc_mask2_SSE1);
-
+ lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0, gmx_mm_inv_pd(t2_SSE0)),
+ _mm_andnot_pd(obc_mask2_SSE0, rai_inv_SSE0));
+ lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1, gmx_mm_inv_pd(t2_SSE1)),
+ _mm_andnot_pd(obc_mask2_SSE1, rai_inv_SSE1));
+
+ dlij_SSE0 = _mm_and_pd(one_SSE, obc_mask2_SSE0);
+ dlij_SSE1 = _mm_and_pd(one_SSE, obc_mask2_SSE1);
+
uij2_SSE0 = _mm_mul_pd(uij_SSE0, uij_SSE0);
uij2_SSE1 = _mm_mul_pd(uij_SSE1, uij_SSE1);
- uij3_SSE0 = _mm_mul_pd(uij2_SSE0,uij_SSE0);
- uij3_SSE1 = _mm_mul_pd(uij2_SSE1,uij_SSE1);
+ uij3_SSE0 = _mm_mul_pd(uij2_SSE0, uij_SSE0);
+ uij3_SSE1 = _mm_mul_pd(uij2_SSE1, uij_SSE1);
lij2_SSE0 = _mm_mul_pd(lij_SSE0, lij_SSE0);
lij2_SSE1 = _mm_mul_pd(lij_SSE1, lij_SSE1);
- lij3_SSE0 = _mm_mul_pd(lij2_SSE0,lij_SSE0);
- lij3_SSE1 = _mm_mul_pd(lij2_SSE1,lij_SSE1);
-
- diff2_SSE0 = _mm_sub_pd(uij2_SSE0,lij2_SSE0);
- diff2_SSE1 = _mm_sub_pd(uij2_SSE1,lij2_SSE1);
+ lij3_SSE0 = _mm_mul_pd(lij2_SSE0, lij_SSE0);
+ lij3_SSE1 = _mm_mul_pd(lij2_SSE1, lij_SSE1);
+
+ diff2_SSE0 = _mm_sub_pd(uij2_SSE0, lij2_SSE0);
+ diff2_SSE1 = _mm_sub_pd(uij2_SSE1, lij2_SSE1);
lij_inv_SSE0 = gmx_mm_invsqrt_pd(lij2_SSE0);
lij_inv_SSE1 = gmx_mm_invsqrt_pd(lij2_SSE1);
- sk2_aj_SSE = _mm_mul_pd(sk_aj_SSE,sk_aj_SSE);
- sk2_rinv_SSE0 = _mm_mul_pd(sk2_aj_SSE,rinv_SSE0);
- sk2_rinv_SSE1 = _mm_mul_pd(sk2_aj_SSE,rinv_SSE1);
- prod_SSE0 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE0);
- prod_SSE1 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE1);
-
- logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0,lij_inv_SSE0));
- logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1,lij_inv_SSE1));
-
- t1_SSE0 = _mm_sub_pd(lij_SSE0,uij_SSE0);
- t1_SSE1 = _mm_sub_pd(lij_SSE1,uij_SSE1);
+ sk2_aj_SSE = _mm_mul_pd(sk_aj_SSE, sk_aj_SSE);
+ sk2_rinv_SSE0 = _mm_mul_pd(sk2_aj_SSE, rinv_SSE0);
+ sk2_rinv_SSE1 = _mm_mul_pd(sk2_aj_SSE, rinv_SSE1);
+ prod_SSE0 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE0);
+ prod_SSE1 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE1);
+
+ logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0, lij_inv_SSE0));
+ logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1, lij_inv_SSE1));
+
+ t1_SSE0 = _mm_sub_pd(lij_SSE0, uij_SSE0);
+ t1_SSE1 = _mm_sub_pd(lij_SSE1, uij_SSE1);
t2_SSE0 = _mm_mul_pd(diff2_SSE0,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE0),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE0),
prod_SSE0));
t2_SSE1 = _mm_mul_pd(diff2_SSE1,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE1),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE1),
prod_SSE1));
-
- t3_SSE0 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE0,logterm_SSE0));
- t3_SSE1 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE1,logterm_SSE1));
- t1_SSE0 = _mm_add_pd(t1_SSE0,_mm_add_pd(t2_SSE0,t3_SSE0));
- t1_SSE1 = _mm_add_pd(t1_SSE1,_mm_add_pd(t2_SSE1,t3_SSE1));
- t4_SSE0 = _mm_mul_pd(two_SSE,_mm_sub_pd(rai_inv_SSE0,lij_SSE0));
- t4_SSE1 = _mm_mul_pd(two_SSE,_mm_sub_pd(rai_inv_SSE1,lij_SSE1));
- t4_SSE0 = _mm_and_pd(t4_SSE0,obc_mask3_SSE0);
- t4_SSE1 = _mm_and_pd(t4_SSE1,obc_mask3_SSE1);
- t1_SSE0 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE0,t4_SSE0));
- t1_SSE1 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE1,t4_SSE1));
-
- sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
- sum_ai_SSE1 = _mm_add_pd(sum_ai_SSE1,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
-
- t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE0),
- _mm_mul_pd(prod_SSE0,lij3_SSE0));
- t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE1),
- _mm_mul_pd(prod_SSE1,lij3_SSE1));
+
+ t3_SSE0 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE0, logterm_SSE0));
+ t3_SSE1 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE1, logterm_SSE1));
+ t1_SSE0 = _mm_add_pd(t1_SSE0, _mm_add_pd(t2_SSE0, t3_SSE0));
+ t1_SSE1 = _mm_add_pd(t1_SSE1, _mm_add_pd(t2_SSE1, t3_SSE1));
+ t4_SSE0 = _mm_mul_pd(two_SSE, _mm_sub_pd(rai_inv_SSE0, lij_SSE0));
+ t4_SSE1 = _mm_mul_pd(two_SSE, _mm_sub_pd(rai_inv_SSE1, lij_SSE1));
+ t4_SSE0 = _mm_and_pd(t4_SSE0, obc_mask3_SSE0);
+ t4_SSE1 = _mm_and_pd(t4_SSE1, obc_mask3_SSE1);
+ t1_SSE0 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE0, t4_SSE0));
+ t1_SSE1 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE1, t4_SSE1));
+
+ sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
+ sum_ai_SSE1 = _mm_add_pd(sum_ai_SSE1, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
+
+ t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE0),
+ _mm_mul_pd(prod_SSE0, lij3_SSE0));
+ t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE1),
+ _mm_mul_pd(prod_SSE1, lij3_SSE1));
t1_SSE0 = _mm_sub_pd(t1_SSE0,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE0,rinv_SSE0),
- _mm_mul_pd(lij3_SSE0,dr_SSE0))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE0, rinv_SSE0),
+ _mm_mul_pd(lij3_SSE0, dr_SSE0))));
t1_SSE1 = _mm_sub_pd(t1_SSE1,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE1,rinv_SSE1),
- _mm_mul_pd(lij3_SSE1,dr_SSE1))));
-
+ _mm_add_pd(_mm_mul_pd(lij_SSE1, rinv_SSE1),
+ _mm_mul_pd(lij3_SSE1, dr_SSE1))));
+
t2_SSE0 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE0,rinv_SSE0),
- _mm_mul_pd(uij3_SSE0,dr_SSE0)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE0, rinv_SSE0),
+ _mm_mul_pd(uij3_SSE0, dr_SSE0)));
t2_SSE1 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE1,rinv_SSE1),
- _mm_mul_pd(uij3_SSE1,dr_SSE1)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE1, rinv_SSE1),
+ _mm_mul_pd(uij3_SSE1, dr_SSE1)));
t2_SSE0 = _mm_sub_pd(t2_SSE0,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE0),
- _mm_mul_pd(prod_SSE0,uij3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE0),
+ _mm_mul_pd(prod_SSE0, uij3_SSE0)));
t2_SSE1 = _mm_sub_pd(t2_SSE1,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE1),
- _mm_mul_pd(prod_SSE1,uij3_SSE1)));
- t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE0),
- _mm_mul_pd(rinv_SSE0,rinv_SSE0));
- t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE1),
- _mm_mul_pd(rinv_SSE1,rinv_SSE1));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE1),
+ _mm_mul_pd(prod_SSE1, uij3_SSE1)));
+ t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE0),
+ _mm_mul_pd(rinv_SSE0, rinv_SSE0));
+ t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE1),
+ _mm_mul_pd(rinv_SSE1, rinv_SSE1));
t3_SSE0 = _mm_sub_pd(t3_SSE0,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE0,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE0, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE0,rinv_SSE0))));
+ _mm_mul_pd(sk2_rinv_SSE0, rinv_SSE0))));
t3_SSE1 = _mm_sub_pd(t3_SSE1,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE1,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE1, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE1,rinv_SSE1))));
-
+ _mm_mul_pd(sk2_rinv_SSE1, rinv_SSE1))));
+
t1_SSE0 = _mm_mul_pd(rinv_SSE0,
- _mm_add_pd(_mm_mul_pd(dlij_SSE0,t1_SSE0),
- _mm_add_pd(t2_SSE0,t3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE0, t1_SSE0),
+ _mm_add_pd(t2_SSE0, t3_SSE0)));
t1_SSE1 = _mm_mul_pd(rinv_SSE1,
- _mm_add_pd(_mm_mul_pd(dlij_SSE1,t1_SSE1),
- _mm_add_pd(t2_SSE1,t3_SSE1)));
-
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE1, t1_SSE1),
+ _mm_add_pd(t2_SSE1, t3_SSE1)));
+
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
dadx += 2;
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
dadx += 2;
-
+
/* Evaluate influence of atom ai -> aj */
- t1_SSE0 = _mm_add_pd(dr_SSE0,sk_ai_SSE0);
- t1_SSE1 = _mm_add_pd(dr_SSE1,sk_ai_SSE1);
- t2_SSE0 = _mm_sub_pd(dr_SSE0,sk_ai_SSE0);
- t2_SSE1 = _mm_sub_pd(dr_SSE1,sk_ai_SSE1);
- t3_SSE0 = _mm_sub_pd(sk_ai_SSE0,dr_SSE0);
- t3_SSE1 = _mm_sub_pd(sk_ai_SSE1,dr_SSE1);
-
+ t1_SSE0 = _mm_add_pd(dr_SSE0, sk_ai_SSE0);
+ t1_SSE1 = _mm_add_pd(dr_SSE1, sk_ai_SSE1);
+ t2_SSE0 = _mm_sub_pd(dr_SSE0, sk_ai_SSE0);
+ t2_SSE1 = _mm_sub_pd(dr_SSE1, sk_ai_SSE1);
+ t3_SSE0 = _mm_sub_pd(sk_ai_SSE0, dr_SSE0);
+ t3_SSE1 = _mm_sub_pd(sk_ai_SSE1, dr_SSE1);
+
obc_mask1_SSE0 = _mm_cmplt_pd(raj_SSE, t1_SSE0);
obc_mask1_SSE1 = _mm_cmplt_pd(raj_SSE, t1_SSE1);
obc_mask2_SSE0 = _mm_cmplt_pd(raj_SSE, t2_SSE0);
obc_mask2_SSE1 = _mm_cmplt_pd(raj_SSE, t2_SSE1);
obc_mask3_SSE0 = _mm_cmplt_pd(raj_SSE, t3_SSE0);
obc_mask3_SSE1 = _mm_cmplt_pd(raj_SSE, t3_SSE1);
- obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0,jmask_SSE0);
- obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1,jmask_SSE1);
-
+ obc_mask1_SSE0 = _mm_and_pd(obc_mask1_SSE0, jmask_SSE0);
+ obc_mask1_SSE1 = _mm_and_pd(obc_mask1_SSE1, jmask_SSE1);
+
uij_SSE0 = gmx_mm_inv_pd(t1_SSE0);
uij_SSE1 = gmx_mm_inv_pd(t1_SSE1);
- lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0,gmx_mm_inv_pd(t2_SSE0)),
- _mm_andnot_pd(obc_mask2_SSE0,raj_inv_SSE));
- lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1,gmx_mm_inv_pd(t2_SSE1)),
- _mm_andnot_pd(obc_mask2_SSE1,raj_inv_SSE));
-
- dlij_SSE0 = _mm_and_pd(one_SSE,obc_mask2_SSE0);
- dlij_SSE1 = _mm_and_pd(one_SSE,obc_mask2_SSE1);
-
+ lij_SSE0 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE0, gmx_mm_inv_pd(t2_SSE0)),
+ _mm_andnot_pd(obc_mask2_SSE0, raj_inv_SSE));
+ lij_SSE1 = _mm_or_pd( _mm_and_pd(obc_mask2_SSE1, gmx_mm_inv_pd(t2_SSE1)),
+ _mm_andnot_pd(obc_mask2_SSE1, raj_inv_SSE));
+
+ dlij_SSE0 = _mm_and_pd(one_SSE, obc_mask2_SSE0);
+ dlij_SSE1 = _mm_and_pd(one_SSE, obc_mask2_SSE1);
+
uij2_SSE0 = _mm_mul_pd(uij_SSE0, uij_SSE0);
uij2_SSE1 = _mm_mul_pd(uij_SSE1, uij_SSE1);
- uij3_SSE0 = _mm_mul_pd(uij2_SSE0,uij_SSE0);
- uij3_SSE1 = _mm_mul_pd(uij2_SSE1,uij_SSE1);
+ uij3_SSE0 = _mm_mul_pd(uij2_SSE0, uij_SSE0);
+ uij3_SSE1 = _mm_mul_pd(uij2_SSE1, uij_SSE1);
lij2_SSE0 = _mm_mul_pd(lij_SSE0, lij_SSE0);
lij2_SSE1 = _mm_mul_pd(lij_SSE1, lij_SSE1);
- lij3_SSE0 = _mm_mul_pd(lij2_SSE0,lij_SSE0);
- lij3_SSE1 = _mm_mul_pd(lij2_SSE1,lij_SSE1);
-
- diff2_SSE0 = _mm_sub_pd(uij2_SSE0,lij2_SSE0);
- diff2_SSE1 = _mm_sub_pd(uij2_SSE1,lij2_SSE1);
+ lij3_SSE0 = _mm_mul_pd(lij2_SSE0, lij_SSE0);
+ lij3_SSE1 = _mm_mul_pd(lij2_SSE1, lij_SSE1);
+
+ diff2_SSE0 = _mm_sub_pd(uij2_SSE0, lij2_SSE0);
+ diff2_SSE1 = _mm_sub_pd(uij2_SSE1, lij2_SSE1);
lij_inv_SSE0 = gmx_mm_invsqrt_pd(lij2_SSE0);
lij_inv_SSE1 = gmx_mm_invsqrt_pd(lij2_SSE1);
- sk2_rinv_SSE0 = _mm_mul_pd(sk2_ai_SSE0,rinv_SSE0);
- sk2_rinv_SSE1 = _mm_mul_pd(sk2_ai_SSE1,rinv_SSE1);
- prod_SSE0 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE0);
- prod_SSE1 = _mm_mul_pd(onefourth_SSE,sk2_rinv_SSE1);
-
- logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0,lij_inv_SSE0));
- logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1,lij_inv_SSE1));
- t1_SSE0 = _mm_sub_pd(lij_SSE0,uij_SSE0);
- t1_SSE1 = _mm_sub_pd(lij_SSE1,uij_SSE1);
+ sk2_rinv_SSE0 = _mm_mul_pd(sk2_ai_SSE0, rinv_SSE0);
+ sk2_rinv_SSE1 = _mm_mul_pd(sk2_ai_SSE1, rinv_SSE1);
+ prod_SSE0 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE0);
+ prod_SSE1 = _mm_mul_pd(onefourth_SSE, sk2_rinv_SSE1);
+
+ logterm_SSE0 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE0, lij_inv_SSE0));
+ logterm_SSE1 = gmx_mm_log_pd(_mm_mul_pd(uij_SSE1, lij_inv_SSE1));
+ t1_SSE0 = _mm_sub_pd(lij_SSE0, uij_SSE0);
+ t1_SSE1 = _mm_sub_pd(lij_SSE1, uij_SSE1);
t2_SSE0 = _mm_mul_pd(diff2_SSE0,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE0),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE0),
prod_SSE0));
t2_SSE1 = _mm_mul_pd(diff2_SSE1,
- _mm_sub_pd(_mm_mul_pd(onefourth_SSE,dr_SSE1),
+ _mm_sub_pd(_mm_mul_pd(onefourth_SSE, dr_SSE1),
prod_SSE1));
- t3_SSE0 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE0,logterm_SSE0));
- t3_SSE1 = _mm_mul_pd(half_SSE,_mm_mul_pd(rinv_SSE1,logterm_SSE1));
- t1_SSE0 = _mm_add_pd(t1_SSE0,_mm_add_pd(t2_SSE0,t3_SSE0));
- t1_SSE1 = _mm_add_pd(t1_SSE1,_mm_add_pd(t2_SSE1,t3_SSE1));
- t4_SSE0 = _mm_mul_pd(two_SSE,_mm_sub_pd(raj_inv_SSE,lij_SSE0));
- t4_SSE1 = _mm_mul_pd(two_SSE,_mm_sub_pd(raj_inv_SSE,lij_SSE1));
- t4_SSE0 = _mm_and_pd(t4_SSE0,obc_mask3_SSE0);
- t4_SSE1 = _mm_and_pd(t4_SSE1,obc_mask3_SSE1);
- t1_SSE0 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE0,t4_SSE0));
- t1_SSE1 = _mm_mul_pd(half_SSE,_mm_add_pd(t1_SSE1,t4_SSE1));
-
+ t3_SSE0 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE0, logterm_SSE0));
+ t3_SSE1 = _mm_mul_pd(half_SSE, _mm_mul_pd(rinv_SSE1, logterm_SSE1));
+ t1_SSE0 = _mm_add_pd(t1_SSE0, _mm_add_pd(t2_SSE0, t3_SSE0));
+ t1_SSE1 = _mm_add_pd(t1_SSE1, _mm_add_pd(t2_SSE1, t3_SSE1));
+ t4_SSE0 = _mm_mul_pd(two_SSE, _mm_sub_pd(raj_inv_SSE, lij_SSE0));
+ t4_SSE1 = _mm_mul_pd(two_SSE, _mm_sub_pd(raj_inv_SSE, lij_SSE1));
+ t4_SSE0 = _mm_and_pd(t4_SSE0, obc_mask3_SSE0);
+ t4_SSE1 = _mm_and_pd(t4_SSE1, obc_mask3_SSE1);
+ t1_SSE0 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE0, t4_SSE0));
+ t1_SSE1 = _mm_mul_pd(half_SSE, _mm_add_pd(t1_SSE1, t4_SSE1));
+
_mm_store_pd(work+j, _mm_add_pd(_mm_load_pd(work+j),
- _mm_add_pd(_mm_and_pd(t1_SSE0,obc_mask1_SSE0),
- _mm_and_pd(t1_SSE1,obc_mask1_SSE1))));
-
- t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE0),
- _mm_mul_pd(prod_SSE0,lij3_SSE0));
- t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE,lij2_SSE1),
- _mm_mul_pd(prod_SSE1,lij3_SSE1));
-
+ _mm_add_pd(_mm_and_pd(t1_SSE0, obc_mask1_SSE0),
+ _mm_and_pd(t1_SSE1, obc_mask1_SSE1))));
+
+ t1_SSE0 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE0),
+ _mm_mul_pd(prod_SSE0, lij3_SSE0));
+ t1_SSE1 = _mm_add_pd(_mm_mul_pd(half_SSE, lij2_SSE1),
+ _mm_mul_pd(prod_SSE1, lij3_SSE1));
+
t1_SSE0 = _mm_sub_pd(t1_SSE0,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE0,rinv_SSE0),
- _mm_mul_pd(lij3_SSE0,dr_SSE0))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE0, rinv_SSE0),
+ _mm_mul_pd(lij3_SSE0, dr_SSE0))));
t1_SSE1 = _mm_sub_pd(t1_SSE1,
_mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(lij_SSE1,rinv_SSE1),
- _mm_mul_pd(lij3_SSE1,dr_SSE1))));
+ _mm_add_pd(_mm_mul_pd(lij_SSE1, rinv_SSE1),
+ _mm_mul_pd(lij3_SSE1, dr_SSE1))));
t2_SSE0 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE0,rinv_SSE0),
- _mm_mul_pd(uij3_SSE0,dr_SSE0)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE0, rinv_SSE0),
+ _mm_mul_pd(uij3_SSE0, dr_SSE0)));
t2_SSE1 = _mm_mul_pd(onefourth_SSE,
- _mm_add_pd(_mm_mul_pd(uij_SSE1,rinv_SSE1),
- _mm_mul_pd(uij3_SSE1,dr_SSE1)));
+ _mm_add_pd(_mm_mul_pd(uij_SSE1, rinv_SSE1),
+ _mm_mul_pd(uij3_SSE1, dr_SSE1)));
t2_SSE0 = _mm_sub_pd(t2_SSE0,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE0),
- _mm_mul_pd(prod_SSE0,uij3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE0),
+ _mm_mul_pd(prod_SSE0, uij3_SSE0)));
t2_SSE1 = _mm_sub_pd(t2_SSE1,
- _mm_add_pd(_mm_mul_pd(half_SSE,uij2_SSE1),
- _mm_mul_pd(prod_SSE1,uij3_SSE1)));
-
- t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE0),
- _mm_mul_pd(rinv_SSE0,rinv_SSE0));
- t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE,logterm_SSE1),
- _mm_mul_pd(rinv_SSE1,rinv_SSE1));
-
+ _mm_add_pd(_mm_mul_pd(half_SSE, uij2_SSE1),
+ _mm_mul_pd(prod_SSE1, uij3_SSE1)));
+
+ t3_SSE0 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE0),
+ _mm_mul_pd(rinv_SSE0, rinv_SSE0));
+ t3_SSE1 = _mm_mul_pd(_mm_mul_pd(onefourth_SSE, logterm_SSE1),
+ _mm_mul_pd(rinv_SSE1, rinv_SSE1));
+
t3_SSE0 = _mm_sub_pd(t3_SSE0,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE0,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE0, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE0,rinv_SSE0))));
+ _mm_mul_pd(sk2_rinv_SSE0, rinv_SSE0))));
t3_SSE1 = _mm_sub_pd(t3_SSE1,
- _mm_mul_pd(_mm_mul_pd(diff2_SSE1,oneeighth_SSE),
+ _mm_mul_pd(_mm_mul_pd(diff2_SSE1, oneeighth_SSE),
_mm_add_pd(one_SSE,
- _mm_mul_pd(sk2_rinv_SSE1,rinv_SSE1))));
-
+ _mm_mul_pd(sk2_rinv_SSE1, rinv_SSE1))));
+
t1_SSE0 = _mm_mul_pd(rinv_SSE0,
- _mm_add_pd(_mm_mul_pd(dlij_SSE0,t1_SSE0),
- _mm_add_pd(t2_SSE0,t3_SSE0)));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE0, t1_SSE0),
+ _mm_add_pd(t2_SSE0, t3_SSE0)));
t1_SSE1 = _mm_mul_pd(rinv_SSE1,
- _mm_add_pd(_mm_mul_pd(dlij_SSE1,t1_SSE1),
- _mm_add_pd(t2_SSE1,t3_SSE1)));
-
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE0,obc_mask1_SSE0));
+ _mm_add_pd(_mm_mul_pd(dlij_SSE1, t1_SSE1),
+ _mm_add_pd(t2_SSE1, t3_SSE1)));
+
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE0, obc_mask1_SSE0));
dadx += 2;
- _mm_store_pd(dadx,_mm_and_pd(t1_SSE1,obc_mask1_SSE1));
+ _mm_store_pd(dadx, _mm_and_pd(t1_SSE1, obc_mask1_SSE1));
dadx += 2;
}
- GMX_MM_TRANSPOSE2_PD(sum_ai_SSE0,sum_ai_SSE1);
- sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0,sum_ai_SSE1);
+ GMX_MM_TRANSPOSE2_PD(sum_ai_SSE0, sum_ai_SSE1);
+ sum_ai_SSE0 = _mm_add_pd(sum_ai_SSE0, sum_ai_SSE1);
_mm_store_pd(work+i, _mm_add_pd(sum_ai_SSE0, _mm_load_pd(work+i)));
- }
-
-
- for(i=0;i<natoms/2+1;i++)
+ }
+
+
+ for (i = 0; i < natoms/2+1; i++)
{
work[i] += work[natoms+i];
}
-
- /* Parallel summations */
-
- if(PARTDECOMP(cr))
- {
- gmx_sum(natoms,work, cr);
- }
-
- if(gb_algorithm==egbHCT)
+
+ /* Parallel summations would go here if ever implemented in DD */
+
+ if (gb_algorithm == egbHCT)
{
/* HCT */
- for(i=0;i<natoms;i++)
+ for (i = 0; i < natoms; i++)
{
- if(born->use[i] != 0)
+ if (born->use[i] != 0)
{
- rai = top->atomtypes.gb_radius[mdatoms->typeA[i]]-born->gb_doffset;
+ rai = top->atomtypes.gb_radius[mdatoms->typeA[i]]-born->gb_doffset;
sum_ai = 1.0/rai - work[i];
min_rad = rai + born->gb_doffset;
- rad = 1.0/sum_ai;
-
+ rad = 1.0/sum_ai;
+
born->bRad[i] = rad > min_rad ? rad : min_rad;
fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
}
}
-
+
}
else
{
/* OBC */
-
- /* Calculate the radii */
- for(i=0;i<natoms;i++)
+
+ /* Calculate the radii */
+ for (i = 0; i < natoms; i++)
{
-
- if(born->use[i] != 0)
+
+ if (born->use[i] != 0)
{
rai = top->atomtypes.gb_radius[mdatoms->typeA[i]];
rai_inv2 = 1.0/rai;
- rai = rai-born->gb_doffset;
+ rai = rai-born->gb_doffset;
rai_inv = 1.0/rai;
sum_ai = rai * work[i];
sum_ai2 = sum_ai * sum_ai;
sum_ai3 = sum_ai2 * sum_ai;
-
- tsum = tanh(born->obc_alpha*sum_ai-born->obc_beta*sum_ai2+born->obc_gamma*sum_ai3);
+
+ tsum = tanh(born->obc_alpha*sum_ai-born->obc_beta*sum_ai2+born->obc_gamma*sum_ai3);
born->bRad[i] = rai_inv - tsum*rai_inv2;
born->bRad[i] = 1.0 / born->bRad[i];
-
- fr->invsqrta[i]=gmx_invsqrt(born->bRad[i]);
-
- tchain = rai * (born->obc_alpha-2*born->obc_beta*sum_ai+3*born->obc_gamma*sum_ai2);
+
+ fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
+
+ tchain = rai * (born->obc_alpha-2*born->obc_beta*sum_ai+3*born->obc_gamma*sum_ai2);
born->drobc[i] = (1.0-tsum*tsum)*tchain*rai_inv2;
}
}
}
-
- return 0;
+
+ return 0;
}
int
-genborn_allvsall_calc_chainrule_sse2_double(t_forcerec * fr,
- t_mdatoms * mdatoms,
- gmx_genborn_t * born,
+genborn_allvsall_calc_chainrule_sse2_double(t_forcerec * fr,
+ t_mdatoms * mdatoms,
+ gmx_genborn_t * born,
double * x,
double * f,
- int gb_algorithm,
- void * paadata)
+ int gb_algorithm,
+ void * paadata)
{
- gmx_allvsallgb2_data_t *aadata;
- int natoms;
- int ni0,ni1;
- int nj0,nj1,nj2,nj3;
- int i,j,k,n;
- int idx;
- int * mask;
- int * pmask0;
- int * emask0;
- int * jindex;
-
- double ix,iy,iz;
- double fix,fiy,fiz;
- double jx,jy,jz;
- double dx,dy,dz;
- double tx,ty,tz;
- double rbai,rbaj,fgb,fgb_ai,rbi;
- double * rb;
- double * dadx;
- double * x_align;
- double * y_align;
- double * z_align;
- double * fx_align;
- double * fy_align;
- double * fz_align;
- double tmpsum[2];
-
- __m128d jmask_SSE0,jmask_SSE1;
- __m128d ix_SSE0,iy_SSE0,iz_SSE0;
- __m128d ix_SSE1,iy_SSE1,iz_SSE1;
- __m128d fix_SSE0,fiy_SSE0,fiz_SSE0;
- __m128d fix_SSE1,fiy_SSE1,fiz_SSE1;
- __m128d rbai_SSE0,rbai_SSE1;
- __m128d imask_SSE0,imask_SSE1;
- __m128d jx_SSE,jy_SSE,jz_SSE,rbaj_SSE;
- __m128d dx_SSE0,dy_SSE0,dz_SSE0;
- __m128d dx_SSE1,dy_SSE1,dz_SSE1;
- __m128d fgb_SSE0,fgb_ai_SSE0;
- __m128d fgb_SSE1,fgb_ai_SSE1;
- __m128d tx_SSE0,ty_SSE0,tz_SSE0;
- __m128d tx_SSE1,ty_SSE1,tz_SSE1;
- __m128d t1,t2,tmpSSE;
+ gmx_allvsallgb2_data_t *aadata;
+ int natoms;
+ int ni0, ni1;
+ int nj0, nj1, nj2, nj3;
+ int i, j, k, n;
+ int idx;
+ int * mask;
+ int * pmask0;
+ int * emask0;
+ int * jindex;
+
+ double ix, iy, iz;
+ double fix, fiy, fiz;
+ double jx, jy, jz;
+ double dx, dy, dz;
+ double tx, ty, tz;
+ double rbai, rbaj, fgb, fgb_ai, rbi;
+ double * rb;
+ double * dadx;
+ double * x_align;
+ double * y_align;
+ double * z_align;
+ double * fx_align;
+ double * fy_align;
+ double * fz_align;
+ double tmpsum[2];
+
+ __m128d jmask_SSE0, jmask_SSE1;
+ __m128d ix_SSE0, iy_SSE0, iz_SSE0;
+ __m128d ix_SSE1, iy_SSE1, iz_SSE1;
+ __m128d fix_SSE0, fiy_SSE0, fiz_SSE0;
+ __m128d fix_SSE1, fiy_SSE1, fiz_SSE1;
+ __m128d rbai_SSE0, rbai_SSE1;
+ __m128d imask_SSE0, imask_SSE1;
+ __m128d jx_SSE, jy_SSE, jz_SSE, rbaj_SSE;
+ __m128d dx_SSE0, dy_SSE0, dz_SSE0;
+ __m128d dx_SSE1, dy_SSE1, dz_SSE1;
+ __m128d fgb_SSE0, fgb_ai_SSE0;
+ __m128d fgb_SSE1, fgb_ai_SSE1;
+ __m128d tx_SSE0, ty_SSE0, tz_SSE0;
+ __m128d tx_SSE1, ty_SSE1, tz_SSE1;
+ __m128d t1, t2, tmpSSE;
natoms = mdatoms->nr;
- ni0 = (mdatoms->start/SIMD_WIDTH)*SIMD_WIDTH;
- ni1 = mdatoms->start+mdatoms->homenr;
-
+ ni0 = 0;
+ ni1 = mdatoms->homenr;
+
aadata = (gmx_allvsallgb2_data_t *)paadata;
- x_align = aadata->x_align;
- y_align = aadata->y_align;
- z_align = aadata->z_align;
+ x_align = aadata->x_align;
+ y_align = aadata->y_align;
+ z_align = aadata->z_align;
fx_align = aadata->fx_align;
- fy_align = aadata->fy_align;
- fz_align = aadata->fz_align;
-
+ fy_align = aadata->fy_align;
+ fz_align = aadata->fz_align;
+
jindex = aadata->jindex_gb;
dadx = fr->dadx;
- n = 0;
+ n = 0;
rb = aadata->work;
- /* Loop to get the proper form for the Born radius term */
- if(gb_algorithm==egbSTILL)
- {
- for(i=0;i<natoms;i++)
- {
- rbi = born->bRad[i];
- rb[i] = (2 * rbi * rbi * fr->dvda[i])/ONE_4PI_EPS0;
- }
- }
- else if(gb_algorithm==egbHCT)
- {
- for(i=0;i<natoms;i++)
- {
- rbi = born->bRad[i];
- rb[i] = rbi * rbi * fr->dvda[i];
- }
- }
- else if(gb_algorithm==egbOBC)
- {
- for(idx=0;idx<natoms;idx++)
- {
- rbi = born->bRad[idx];
- rb[idx] = rbi * rbi * born->drobc[idx] * fr->dvda[idx];
- }
- }
-
- for(i=0;i<2*natoms;i++)
- {
- fx_align[i] = 0;
- fy_align[i] = 0;
- fz_align[i] = 0;
- }
-
-
- for(i=0;i<natoms;i++)
+ /* Loop to get the proper form for the Born radius term */
+ if (gb_algorithm == egbSTILL)
+ {
+ for (i = 0; i < natoms; i++)
+ {
+ rbi = born->bRad[i];
+ rb[i] = (2 * rbi * rbi * fr->dvda[i])/ONE_4PI_EPS0;
+ }
+ }
+ else if (gb_algorithm == egbHCT)
{
- rb[i+natoms]=rb[i];
+ for (i = 0; i < natoms; i++)
+ {
+ rbi = born->bRad[i];
+ rb[i] = rbi * rbi * fr->dvda[i];
+ }
+ }
+ else if (gb_algorithm == egbOBC)
+ {
+ for (idx = 0; idx < natoms; idx++)
+ {
+ rbi = born->bRad[idx];
+ rb[idx] = rbi * rbi * born->drobc[idx] * fr->dvda[idx];
+ }
+ }
+
+ for (i = 0; i < 2*natoms; i++)
+ {
+ fx_align[i] = 0;
+ fy_align[i] = 0;
+ fz_align[i] = 0;
}
- for(i=ni0; i<ni1; i+=UNROLLI)
- {
- /* We assume shifts are NOT used for all-vs-all interactions */
-
- /* Load i atom data */
- ix_SSE0 = _mm_load1_pd(x_align+i);
- iy_SSE0 = _mm_load1_pd(y_align+i);
- iz_SSE0 = _mm_load1_pd(z_align+i);
- ix_SSE1 = _mm_load1_pd(x_align+i+1);
- iy_SSE1 = _mm_load1_pd(y_align+i+1);
- iz_SSE1 = _mm_load1_pd(z_align+i+1);
-
- fix_SSE0 = _mm_setzero_pd();
- fiy_SSE0 = _mm_setzero_pd();
- fiz_SSE0 = _mm_setzero_pd();
- fix_SSE1 = _mm_setzero_pd();
- fiy_SSE1 = _mm_setzero_pd();
- fiz_SSE1 = _mm_setzero_pd();
-
+
+ for (i = 0; i < natoms; i++)
+ {
+ rb[i+natoms] = rb[i];
+ }
+
+ for (i = ni0; i < ni1; i += UNROLLI)
+ {
+ /* We assume shifts are NOT used for all-vs-all interactions */
+
+ /* Load i atom data */
+ ix_SSE0 = _mm_load1_pd(x_align+i);
+ iy_SSE0 = _mm_load1_pd(y_align+i);
+ iz_SSE0 = _mm_load1_pd(z_align+i);
+ ix_SSE1 = _mm_load1_pd(x_align+i+1);
+ iy_SSE1 = _mm_load1_pd(y_align+i+1);
+ iz_SSE1 = _mm_load1_pd(z_align+i+1);
+
+ fix_SSE0 = _mm_setzero_pd();
+ fiy_SSE0 = _mm_setzero_pd();
+ fiz_SSE0 = _mm_setzero_pd();
+ fix_SSE1 = _mm_setzero_pd();
+ fiy_SSE1 = _mm_setzero_pd();
+ fiz_SSE1 = _mm_setzero_pd();
+
rbai_SSE0 = _mm_load1_pd(rb+i);
rbai_SSE1 = _mm_load1_pd(rb+i+1);
-
- /* Load limits for loop over neighbors */
- nj0 = jindex[4*i];
- nj3 = jindex[4*i+3];
-
+
+ /* Load limits for loop over neighbors */
+ nj0 = jindex[4*i];
+ nj3 = jindex[4*i+3];
+
/* No masks necessary, since the stored chain rule derivatives will be zero in those cases! */
- for(j=nj0; j<nj3; j+=UNROLLJ)
- {
+ for (j = nj0; j < nj3; j += UNROLLJ)
+ {
/* load j atom coordinates */
jx_SSE = _mm_load_pd(x_align+j);
jy_SSE = _mm_load_pd(y_align+j);
jz_SSE = _mm_load_pd(z_align+j);
-
+
/* Calculate distance */
- dx_SSE0 = _mm_sub_pd(ix_SSE0,jx_SSE);
- dy_SSE0 = _mm_sub_pd(iy_SSE0,jy_SSE);
- dz_SSE0 = _mm_sub_pd(iz_SSE0,jz_SSE);
- dx_SSE1 = _mm_sub_pd(ix_SSE1,jx_SSE);
- dy_SSE1 = _mm_sub_pd(iy_SSE1,jy_SSE);
- dz_SSE1 = _mm_sub_pd(iz_SSE1,jz_SSE);
-
+ dx_SSE0 = _mm_sub_pd(ix_SSE0, jx_SSE);
+ dy_SSE0 = _mm_sub_pd(iy_SSE0, jy_SSE);
+ dz_SSE0 = _mm_sub_pd(iz_SSE0, jz_SSE);
+ dx_SSE1 = _mm_sub_pd(ix_SSE1, jx_SSE);
+ dy_SSE1 = _mm_sub_pd(iy_SSE1, jy_SSE);
+ dz_SSE1 = _mm_sub_pd(iz_SSE1, jz_SSE);
+
rbaj_SSE = _mm_load_pd(rb+j);
-
- fgb_SSE0 = _mm_mul_pd(rbai_SSE0,_mm_load_pd(dadx));
- dadx += 2;
- fgb_SSE1 = _mm_mul_pd(rbai_SSE1,_mm_load_pd(dadx));
- dadx += 2;
-
- fgb_ai_SSE0 = _mm_mul_pd(rbaj_SSE,_mm_load_pd(dadx));
- dadx +=2;
- fgb_ai_SSE1 = _mm_mul_pd(rbaj_SSE,_mm_load_pd(dadx));
- dadx +=2;
-
+
+ fgb_SSE0 = _mm_mul_pd(rbai_SSE0, _mm_load_pd(dadx));
+ dadx += 2;
+ fgb_SSE1 = _mm_mul_pd(rbai_SSE1, _mm_load_pd(dadx));
+ dadx += 2;
+
+ fgb_ai_SSE0 = _mm_mul_pd(rbaj_SSE, _mm_load_pd(dadx));
+ dadx += 2;
+ fgb_ai_SSE1 = _mm_mul_pd(rbaj_SSE, _mm_load_pd(dadx));
+ dadx += 2;
+
/* Total force between ai and aj is the sum of ai->aj and aj->ai */
- fgb_SSE0 = _mm_add_pd(fgb_SSE0,fgb_ai_SSE0);
- fgb_SSE1 = _mm_add_pd(fgb_SSE1,fgb_ai_SSE1);
-
+ fgb_SSE0 = _mm_add_pd(fgb_SSE0, fgb_ai_SSE0);
+ fgb_SSE1 = _mm_add_pd(fgb_SSE1, fgb_ai_SSE1);
+
/* Calculate temporary vectorial force */
- tx_SSE0 = _mm_mul_pd(fgb_SSE0,dx_SSE0);
- ty_SSE0 = _mm_mul_pd(fgb_SSE0,dy_SSE0);
- tz_SSE0 = _mm_mul_pd(fgb_SSE0,dz_SSE0);
- tx_SSE1 = _mm_mul_pd(fgb_SSE1,dx_SSE1);
- ty_SSE1 = _mm_mul_pd(fgb_SSE1,dy_SSE1);
- tz_SSE1 = _mm_mul_pd(fgb_SSE1,dz_SSE1);
-
+ tx_SSE0 = _mm_mul_pd(fgb_SSE0, dx_SSE0);
+ ty_SSE0 = _mm_mul_pd(fgb_SSE0, dy_SSE0);
+ tz_SSE0 = _mm_mul_pd(fgb_SSE0, dz_SSE0);
+ tx_SSE1 = _mm_mul_pd(fgb_SSE1, dx_SSE1);
+ ty_SSE1 = _mm_mul_pd(fgb_SSE1, dy_SSE1);
+ tz_SSE1 = _mm_mul_pd(fgb_SSE1, dz_SSE1);
+
/* Increment i atom force */
- fix_SSE0 = _mm_add_pd(fix_SSE0,tx_SSE0);
- fiy_SSE0 = _mm_add_pd(fiy_SSE0,ty_SSE0);
- fiz_SSE0 = _mm_add_pd(fiz_SSE0,tz_SSE0);
- fix_SSE1 = _mm_add_pd(fix_SSE1,tx_SSE1);
- fiy_SSE1 = _mm_add_pd(fiy_SSE1,ty_SSE1);
- fiz_SSE1 = _mm_add_pd(fiz_SSE1,tz_SSE1);
-
+ fix_SSE0 = _mm_add_pd(fix_SSE0, tx_SSE0);
+ fiy_SSE0 = _mm_add_pd(fiy_SSE0, ty_SSE0);
+ fiz_SSE0 = _mm_add_pd(fiz_SSE0, tz_SSE0);
+ fix_SSE1 = _mm_add_pd(fix_SSE1, tx_SSE1);
+ fiy_SSE1 = _mm_add_pd(fiy_SSE1, ty_SSE1);
+ fiz_SSE1 = _mm_add_pd(fiz_SSE1, tz_SSE1);
+
/* Decrement j atom force */
_mm_store_pd(fx_align+j,
- _mm_sub_pd( _mm_load_pd(fx_align+j) , _mm_add_pd(tx_SSE0,tx_SSE1) ));
+ _mm_sub_pd( _mm_load_pd(fx_align+j), _mm_add_pd(tx_SSE0, tx_SSE1) ));
_mm_store_pd(fy_align+j,
- _mm_sub_pd( _mm_load_pd(fy_align+j) , _mm_add_pd(ty_SSE0,ty_SSE1) ));
+ _mm_sub_pd( _mm_load_pd(fy_align+j), _mm_add_pd(ty_SSE0, ty_SSE1) ));
_mm_store_pd(fz_align+j,
- _mm_sub_pd( _mm_load_pd(fz_align+j) , _mm_add_pd(tz_SSE0,tz_SSE1) ));
+ _mm_sub_pd( _mm_load_pd(fz_align+j), _mm_add_pd(tz_SSE0, tz_SSE1) ));
}
-
- /* Add i forces to mem */
- GMX_MM_TRANSPOSE2_PD(fix_SSE0,fix_SSE1);
- fix_SSE0 = _mm_add_pd(fix_SSE0,fix_SSE1);
+
+ /* Add i forces to mem */
+ GMX_MM_TRANSPOSE2_PD(fix_SSE0, fix_SSE1);
+ fix_SSE0 = _mm_add_pd(fix_SSE0, fix_SSE1);
_mm_store_pd(fx_align+i, _mm_add_pd(fix_SSE0, _mm_load_pd(fx_align+i)));
-
- GMX_MM_TRANSPOSE2_PD(fiy_SSE0,fiy_SSE1);
- fiy_SSE0 = _mm_add_pd(fiy_SSE0,fiy_SSE1);
+
+ GMX_MM_TRANSPOSE2_PD(fiy_SSE0, fiy_SSE1);
+ fiy_SSE0 = _mm_add_pd(fiy_SSE0, fiy_SSE1);
_mm_store_pd(fy_align+i, _mm_add_pd(fiy_SSE0, _mm_load_pd(fy_align+i)));
-
- GMX_MM_TRANSPOSE2_PD(fiz_SSE0,fiz_SSE1);
- fiz_SSE0 = _mm_add_pd(fiz_SSE0,fiz_SSE1);
- _mm_store_pd(fz_align+i, _mm_add_pd(fiz_SSE0, _mm_load_pd(fz_align+i)));
- }
-
- for(i=0;i<natoms;i++)
- {
- f[3*i] += fx_align[i] + fx_align[natoms+i];
- f[3*i+1] += fy_align[i] + fy_align[natoms+i];
- f[3*i+2] += fz_align[i] + fz_align[natoms+i];
+
+ GMX_MM_TRANSPOSE2_PD(fiz_SSE0, fiz_SSE1);
+ fiz_SSE0 = _mm_add_pd(fiz_SSE0, fiz_SSE1);
+ _mm_store_pd(fz_align+i, _mm_add_pd(fiz_SSE0, _mm_load_pd(fz_align+i)));
}
-
- return 0;
+
+ for (i = 0; i < natoms; i++)
+ {
+ f[3*i] += fx_align[i] + fx_align[natoms+i];
+ f[3*i+1] += fy_align[i] + fy_align[natoms+i];
+ f[3*i+2] += fz_align[i] + fz_align[natoms+i];
+ }
+
+ return 0;
}
#else
#endif
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff