/*
- *
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2008, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2008, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
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- * scientific software is very special. Version control is crucial -
- * bugs must be traceable. We will be happy to consider code for
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+ *
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+ * You should have received a copy of the GNU Lesser General Public
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+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
* To help us fund GROMACS development, we humbly ask that you cite
- * the papers on the package - you can find them in the top README file.
- *
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+ * 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 <string.h>
-#include "typedefs.h"
-#include "smalloc.h"
-#include "genborn.h"
-#include "vec.h"
-#include "grompp.h"
-#include "pdbio.h"
-#include "names.h"
-#include "physics.h"
-#include "partdec.h"
-#include "domdec.h"
-#include "network.h"
-#include "gmx_fatal.h"
-#include "mtop_util.h"
-#include "genborn.h"
-
-#ifdef GMX_LIB_MPI
-#include <mpi.h>
-#endif
-#ifdef GMX_THREAD_MPI
-#include "tmpi.h"
-#endif
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/utility/smalloc.h"
+#include "gromacs/legacyheaders/genborn.h"
+#include "gromacs/math/vec.h"
+#include "gromacs/fileio/pdbio.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/math/units.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/utility/fatalerror.h"
+#include "gromacs/legacyheaders/genborn.h"
+
+#include "gromacs/utility/gmxmpi.h"
/* Only compile this file if SSE intrinsics are available */
-#if 0 && defined (GMX_X86_SSE2)
+#if 0 && defined (GMX_SIMD_X86_SSE2_OR_HIGHER)
#include <gmx_sse2_single.h>
#include <emmintrin.h>
#include "genborn_sse2_single.h"
-int
+int
calc_gb_rad_still_sse2_single(t_commrec *cr, t_forcerec *fr,
int natoms, gmx_localtop_t *top,
- const t_atomtypes *atype, float *x, t_nblist *nl,
+ float *x, t_nblist *nl,
gmx_genborn_t *born)
{
- int i,k,n,ii,is3,ii3,nj0,nj1,offset;
- int jnrA,jnrB,jnrC,jnrD,j3A,j3B,j3C,j3D;
- int jnrE,jnrF,jnrG,jnrH,j3E,j3F,j3G,j3H;
- int shift;
- int *mdtype;
- real shX,shY,shZ;
- int *jjnr;
- real *shiftvec;
-
- float gpi_ai,gpi2;
- float factor;
- float *gb_radius;
- float *vsolv;
- float *work;
- float *dadx;
-
- __m128 ix,iy,iz;
- __m128 jx,jy,jz;
- __m128 dx,dy,dz;
- __m128 tx,ty,tz;
- __m128 jxB,jyB,jzB;
- __m128 dxB,dyB,dzB;
- __m128 txB,tyB,tzB;
- __m128 rsq,rinv,rinv2,rinv4,rinv6;
- __m128 rsqB,rinvB,rinv2B,rinv4B,rinv6B;
- __m128 ratio,gpi,rai,raj,vai,vaj,rvdw;
- __m128 ratioB,rajB,vajB,rvdwB;
- __m128 ccf,dccf,theta,cosq,term,sinq,res,prod,prod_ai,tmp;
- __m128 ccfB,dccfB,thetaB,cosqB,termB,sinqB,resB,prodB;
- __m128 mask,icf4,icf6,mask_cmp;
- __m128 icf4B,icf6B,mask_cmpB;
-
- __m128 mask1 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0, 0xffffffff) );
- __m128 mask2 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0xffffffff, 0xffffffff) );
- __m128 mask3 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0xffffffff, 0xffffffff, 0xffffffff) );
-
- const __m128 half = _mm_set1_ps(0.5f);
- const __m128 three = _mm_set1_ps(3.0f);
- const __m128 one = _mm_set1_ps(1.0f);
- const __m128 two = _mm_set1_ps(2.0f);
- const __m128 zero = _mm_set1_ps(0.0f);
- const __m128 four = _mm_set1_ps(4.0f);
-
- const __m128 still_p5inv = _mm_set1_ps(STILL_P5INV);
- const __m128 still_pip5 = _mm_set1_ps(STILL_PIP5);
- const __m128 still_p4 = _mm_set1_ps(STILL_P4);
-
- factor = 0.5 * ONE_4PI_EPS0;
-
+ int i, k, n, ii, is3, ii3, nj0, nj1, offset;
+ int jnrA, jnrB, jnrC, jnrD, j3A, j3B, j3C, j3D;
+ int jnrE, jnrF, jnrG, jnrH, j3E, j3F, j3G, j3H;
+ int shift;
+ int *mdtype;
+ real shX, shY, shZ;
+ int *jjnr;
+ real *shiftvec;
+
+ float gpi_ai, gpi2;
+ float factor;
+ float *gb_radius;
+ float *vsolv;
+ float *work;
+ float *dadx;
+
+ __m128 ix, iy, iz;
+ __m128 jx, jy, jz;
+ __m128 dx, dy, dz;
+ __m128 tx, ty, tz;
+ __m128 jxB, jyB, jzB;
+ __m128 dxB, dyB, dzB;
+ __m128 txB, tyB, tzB;
+ __m128 rsq, rinv, rinv2, rinv4, rinv6;
+ __m128 rsqB, rinvB, rinv2B, rinv4B, rinv6B;
+ __m128 ratio, gpi, rai, raj, vai, vaj, rvdw;
+ __m128 ratioB, rajB, vajB, rvdwB;
+ __m128 ccf, dccf, theta, cosq, term, sinq, res, prod, prod_ai, tmp;
+ __m128 ccfB, dccfB, thetaB, cosqB, termB, sinqB, resB, prodB;
+ __m128 mask, icf4, icf6, mask_cmp;
+ __m128 icf4B, icf6B, mask_cmpB;
+
+ __m128 mask1 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0, 0xffffffff) );
+ __m128 mask2 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0xffffffff, 0xffffffff) );
+ __m128 mask3 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0xffffffff, 0xffffffff, 0xffffffff) );
+
+ const __m128 half = _mm_set1_ps(0.5f);
+ const __m128 three = _mm_set1_ps(3.0f);
+ const __m128 one = _mm_set1_ps(1.0f);
+ const __m128 two = _mm_set1_ps(2.0f);
+ const __m128 zero = _mm_set1_ps(0.0f);
+ const __m128 four = _mm_set1_ps(4.0f);
+
+ const __m128 still_p5inv = _mm_set1_ps(STILL_P5INV);
+ const __m128 still_pip5 = _mm_set1_ps(STILL_PIP5);
+ const __m128 still_p4 = _mm_set1_ps(STILL_P4);
+
+ factor = 0.5 * ONE_4PI_EPS0;
+
gb_radius = born->gb_radius;
vsolv = born->vsolv;
work = born->gpol_still_work;
- jjnr = nl->jjnr;
+ jjnr = nl->jjnr;
shiftvec = fr->shift_vec[0];
dadx = fr->dadx;
-
- jnrA = jnrB = jnrC = jnrD = 0;
- jx = _mm_setzero_ps();
- jy = _mm_setzero_ps();
- jz = _mm_setzero_ps();
-
- n = 0;
-
- for(i=0;i<natoms;i++)
- {
- work[i]=0;
- }
-
- for(i=0;i<nl->nri;i++)
- {
+
+ jnrA = jnrB = jnrC = jnrD = 0;
+ jx = _mm_setzero_ps();
+ jy = _mm_setzero_ps();
+ jz = _mm_setzero_ps();
+
+ n = 0;
+
+ for (i = 0; i < natoms; i++)
+ {
+ work[i] = 0;
+ }
+
+ for (i = 0; i < nl->nri; i++)
+ {
ii = nl->iinr[i];
- ii3 = ii*3;
- is3 = 3*nl->shift[i];
- shX = shiftvec[is3];
+ ii3 = ii*3;
+ is3 = 3*nl->shift[i];
+ shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
- nj0 = nl->jindex[i];
- nj1 = nl->jindex[i+1];
-
+ nj0 = nl->jindex[i];
+ nj1 = nl->jindex[i+1];
+
ix = _mm_set1_ps(shX+x[ii3+0]);
- iy = _mm_set1_ps(shY+x[ii3+1]);
- iz = _mm_set1_ps(shZ+x[ii3+2]);
-
- offset = (nj1-nj0)%4;
-
- /* Polarization energy for atom ai */
- gpi = _mm_setzero_ps();
-
+ iy = _mm_set1_ps(shY+x[ii3+1]);
+ iz = _mm_set1_ps(shZ+x[ii3+2]);
+
+ offset = (nj1-nj0)%4;
+
+ /* Polarization energy for atom ai */
+ gpi = _mm_setzero_ps();
+
rai = _mm_load1_ps(gb_radius+ii);
prod_ai = _mm_set1_ps(STILL_P4*vsolv[ii]);
-
- for(k=nj0;k<nj1-4-offset;k+=8)
- {
- jnrA = jjnr[k];
- jnrB = jjnr[k+1];
- jnrC = jjnr[k+2];
- jnrD = jjnr[k+3];
- jnrE = jjnr[k+4];
- jnrF = jjnr[k+5];
- jnrG = jjnr[k+6];
- jnrH = jjnr[k+7];
-
- j3A = 3*jnrA;
- j3B = 3*jnrB;
- j3C = 3*jnrC;
- j3D = 3*jnrD;
- j3E = 3*jnrE;
- j3F = 3*jnrF;
- j3G = 3*jnrG;
- j3H = 3*jnrH;
-
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A,x+j3B,x+j3C,x+j3D,jx,jy,jz);
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3E,x+j3F,x+j3G,x+j3H,jxB,jyB,jzB);
-
- GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,gb_radius+jnrC,gb_radius+jnrD,raj);
- GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrE,gb_radius+jnrF,gb_radius+jnrG,gb_radius+jnrH,rajB);
- GMX_MM_LOAD_4VALUES_PS(vsolv+jnrA,vsolv+jnrB,vsolv+jnrC,vsolv+jnrD,vaj);
- GMX_MM_LOAD_4VALUES_PS(vsolv+jnrE,vsolv+jnrF,vsolv+jnrG,vsolv+jnrH,vajB);
-
- dx = _mm_sub_ps(ix,jx);
- dy = _mm_sub_ps(iy,jy);
- dz = _mm_sub_ps(iz,jz);
- dxB = _mm_sub_ps(ix,jxB);
- dyB = _mm_sub_ps(iy,jyB);
- dzB = _mm_sub_ps(iz,jzB);
-
- rsq = gmx_mm_calc_rsq_ps(dx,dy,dz);
- rsqB = gmx_mm_calc_rsq_ps(dxB,dyB,dzB);
+
+ for (k = nj0; k < nj1-4-offset; k += 8)
+ {
+ jnrA = jjnr[k];
+ jnrB = jjnr[k+1];
+ jnrC = jjnr[k+2];
+ jnrD = jjnr[k+3];
+ jnrE = jjnr[k+4];
+ jnrF = jjnr[k+5];
+ jnrG = jjnr[k+6];
+ jnrH = jjnr[k+7];
+
+ j3A = 3*jnrA;
+ j3B = 3*jnrB;
+ j3C = 3*jnrC;
+ j3D = 3*jnrD;
+ j3E = 3*jnrE;
+ j3F = 3*jnrF;
+ j3G = 3*jnrG;
+ j3H = 3*jnrH;
+
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A, x+j3B, x+j3C, x+j3D, jx, jy, jz);
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3E, x+j3F, x+j3G, x+j3H, jxB, jyB, jzB);
+
+ GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, gb_radius+jnrC, gb_radius+jnrD, raj);
+ GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrE, gb_radius+jnrF, gb_radius+jnrG, gb_radius+jnrH, rajB);
+ GMX_MM_LOAD_4VALUES_PS(vsolv+jnrA, vsolv+jnrB, vsolv+jnrC, vsolv+jnrD, vaj);
+ GMX_MM_LOAD_4VALUES_PS(vsolv+jnrE, vsolv+jnrF, vsolv+jnrG, vsolv+jnrH, vajB);
+
+ dx = _mm_sub_ps(ix, jx);
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+ dxB = _mm_sub_ps(ix, jxB);
+ dyB = _mm_sub_ps(iy, jyB);
+ dzB = _mm_sub_ps(iz, jzB);
+
+ rsq = gmx_mm_calc_rsq_ps(dx, dy, dz);
+ rsqB = gmx_mm_calc_rsq_ps(dxB, dyB, dzB);
rinv = gmx_mm_invsqrt_ps(rsq);
rinvB = gmx_mm_invsqrt_ps(rsqB);
- rinv2 = _mm_mul_ps(rinv,rinv);
- rinv2B = _mm_mul_ps(rinvB,rinvB);
- rinv4 = _mm_mul_ps(rinv2,rinv2);
- rinv4B = _mm_mul_ps(rinv2B,rinv2B);
- rinv6 = _mm_mul_ps(rinv4,rinv2);
- rinv6B = _mm_mul_ps(rinv4B,rinv2B);
-
- rvdw = _mm_add_ps(rai,raj);
- rvdwB = _mm_add_ps(rai,rajB);
- ratio = _mm_mul_ps(rsq, gmx_mm_inv_ps( _mm_mul_ps(rvdw,rvdw)));
- ratioB = _mm_mul_ps(rsqB, gmx_mm_inv_ps( _mm_mul_ps(rvdwB,rvdwB)));
-
- mask_cmp = _mm_cmple_ps(ratio,still_p5inv);
- mask_cmpB = _mm_cmple_ps(ratioB,still_p5inv);
-
+ rinv2 = _mm_mul_ps(rinv, rinv);
+ rinv2B = _mm_mul_ps(rinvB, rinvB);
+ rinv4 = _mm_mul_ps(rinv2, rinv2);
+ rinv4B = _mm_mul_ps(rinv2B, rinv2B);
+ rinv6 = _mm_mul_ps(rinv4, rinv2);
+ rinv6B = _mm_mul_ps(rinv4B, rinv2B);
+
+ rvdw = _mm_add_ps(rai, raj);
+ rvdwB = _mm_add_ps(rai, rajB);
+ ratio = _mm_mul_ps(rsq, gmx_mm_inv_ps( _mm_mul_ps(rvdw, rvdw)));
+ ratioB = _mm_mul_ps(rsqB, gmx_mm_inv_ps( _mm_mul_ps(rvdwB, rvdwB)));
+
+ mask_cmp = _mm_cmple_ps(ratio, still_p5inv);
+ mask_cmpB = _mm_cmple_ps(ratioB, still_p5inv);
+
/* gmx_mm_sincos_ps() is quite expensive, so avoid calculating it if we can! */
- if( 0 == _mm_movemask_ps(mask_cmp) )
+ if (0 == _mm_movemask_ps(mask_cmp) )
{
/* if ratio>still_p5inv for ALL elements */
ccf = one;
dccf = _mm_setzero_ps();
}
- else
+ else
{
- ratio = _mm_min_ps(ratio,still_p5inv);
- theta = _mm_mul_ps(ratio,still_pip5);
- gmx_mm_sincos_ps(theta,&sinq,&cosq);
- term = _mm_mul_ps(half,_mm_sub_ps(one,cosq));
- ccf = _mm_mul_ps(term,term);
- dccf = _mm_mul_ps(_mm_mul_ps(two,term),
- _mm_mul_ps(sinq,theta));
+ ratio = _mm_min_ps(ratio, still_p5inv);
+ theta = _mm_mul_ps(ratio, still_pip5);
+ gmx_mm_sincos_ps(theta, &sinq, &cosq);
+ term = _mm_mul_ps(half, _mm_sub_ps(one, cosq));
+ ccf = _mm_mul_ps(term, term);
+ dccf = _mm_mul_ps(_mm_mul_ps(two, term),
+ _mm_mul_ps(sinq, theta));
}
- if( 0 == _mm_movemask_ps(mask_cmpB) )
+ if (0 == _mm_movemask_ps(mask_cmpB) )
{
/* if ratio>still_p5inv for ALL elements */
ccfB = one;
dccfB = _mm_setzero_ps();
}
- else
+ else
{
- ratioB = _mm_min_ps(ratioB,still_p5inv);
- thetaB = _mm_mul_ps(ratioB,still_pip5);
- gmx_mm_sincos_ps(thetaB,&sinqB,&cosqB);
- termB = _mm_mul_ps(half,_mm_sub_ps(one,cosqB));
- ccfB = _mm_mul_ps(termB,termB);
- dccfB = _mm_mul_ps(_mm_mul_ps(two,termB),
- _mm_mul_ps(sinqB,thetaB));
+ ratioB = _mm_min_ps(ratioB, still_p5inv);
+ thetaB = _mm_mul_ps(ratioB, still_pip5);
+ gmx_mm_sincos_ps(thetaB, &sinqB, &cosqB);
+ termB = _mm_mul_ps(half, _mm_sub_ps(one, cosqB));
+ ccfB = _mm_mul_ps(termB, termB);
+ dccfB = _mm_mul_ps(_mm_mul_ps(two, termB),
+ _mm_mul_ps(sinqB, thetaB));
}
-
- prod = _mm_mul_ps(still_p4,vaj);
- prodB = _mm_mul_ps(still_p4,vajB);
- icf4 = _mm_mul_ps(ccf,rinv4);
- icf4B = _mm_mul_ps(ccfB,rinv4B);
- icf6 = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four,ccf),dccf), rinv6);
- icf6B = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four,ccfB),dccfB), rinv6B);
-
- GMX_MM_INCREMENT_4VALUES_PS(work+jnrA,work+jnrB,work+jnrC,work+jnrD,_mm_mul_ps(prod_ai,icf4));
- GMX_MM_INCREMENT_4VALUES_PS(work+jnrE,work+jnrF,work+jnrG,work+jnrH,_mm_mul_ps(prod_ai,icf4B));
-
- gpi = _mm_add_ps(gpi, _mm_add_ps( _mm_mul_ps(prod,icf4) , _mm_mul_ps(prodB,icf4B) ) );
-
- _mm_store_ps(dadx,_mm_mul_ps(prod,icf6));
- dadx+=4;
- _mm_store_ps(dadx,_mm_mul_ps(prod_ai,icf6));
- dadx+=4;
- _mm_store_ps(dadx,_mm_mul_ps(prodB,icf6B));
- dadx+=4;
- _mm_store_ps(dadx,_mm_mul_ps(prod_ai,icf6B));
- dadx+=4;
- }
-
- for(;k<nj1-offset;k+=4)
- {
- jnrA = jjnr[k];
- jnrB = jjnr[k+1];
- jnrC = jjnr[k+2];
- jnrD = jjnr[k+3];
-
- j3A = 3*jnrA;
- j3B = 3*jnrB;
- j3C = 3*jnrC;
- j3D = 3*jnrD;
-
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A,x+j3B,x+j3C,x+j3D,jx,jy,jz);
-
- GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,gb_radius+jnrC,gb_radius+jnrD,raj);
- GMX_MM_LOAD_4VALUES_PS(vsolv+jnrA,vsolv+jnrB,vsolv+jnrC,vsolv+jnrD,vaj);
-
- dx = _mm_sub_ps(ix,jx);
- dy = _mm_sub_ps(iy,jy);
- dz = _mm_sub_ps(iz,jz);
-
- rsq = gmx_mm_calc_rsq_ps(dx,dy,dz);
+
+ prod = _mm_mul_ps(still_p4, vaj);
+ prodB = _mm_mul_ps(still_p4, vajB);
+ icf4 = _mm_mul_ps(ccf, rinv4);
+ icf4B = _mm_mul_ps(ccfB, rinv4B);
+ icf6 = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four, ccf), dccf), rinv6);
+ icf6B = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four, ccfB), dccfB), rinv6B);
+
+ GMX_MM_INCREMENT_4VALUES_PS(work+jnrA, work+jnrB, work+jnrC, work+jnrD, _mm_mul_ps(prod_ai, icf4));
+ GMX_MM_INCREMENT_4VALUES_PS(work+jnrE, work+jnrF, work+jnrG, work+jnrH, _mm_mul_ps(prod_ai, icf4B));
+
+ gpi = _mm_add_ps(gpi, _mm_add_ps( _mm_mul_ps(prod, icf4), _mm_mul_ps(prodB, icf4B) ) );
+
+ _mm_store_ps(dadx, _mm_mul_ps(prod, icf6));
+ dadx += 4;
+ _mm_store_ps(dadx, _mm_mul_ps(prod_ai, icf6));
+ dadx += 4;
+ _mm_store_ps(dadx, _mm_mul_ps(prodB, icf6B));
+ dadx += 4;
+ _mm_store_ps(dadx, _mm_mul_ps(prod_ai, icf6B));
+ dadx += 4;
+ }
+
+ for (; k < nj1-offset; k += 4)
+ {
+ jnrA = jjnr[k];
+ jnrB = jjnr[k+1];
+ jnrC = jjnr[k+2];
+ jnrD = jjnr[k+3];
+
+ j3A = 3*jnrA;
+ j3B = 3*jnrB;
+ j3C = 3*jnrC;
+ j3D = 3*jnrD;
+
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A, x+j3B, x+j3C, x+j3D, jx, jy, jz);
+
+ GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, gb_radius+jnrC, gb_radius+jnrD, raj);
+ GMX_MM_LOAD_4VALUES_PS(vsolv+jnrA, vsolv+jnrB, vsolv+jnrC, vsolv+jnrD, vaj);
+
+ dx = _mm_sub_ps(ix, jx);
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+
+ rsq = gmx_mm_calc_rsq_ps(dx, dy, dz);
rinv = gmx_mm_invsqrt_ps(rsq);
- rinv2 = _mm_mul_ps(rinv,rinv);
- rinv4 = _mm_mul_ps(rinv2,rinv2);
- rinv6 = _mm_mul_ps(rinv4,rinv2);
-
- rvdw = _mm_add_ps(rai,raj);
- ratio = _mm_mul_ps(rsq, gmx_mm_inv_ps( _mm_mul_ps(rvdw,rvdw)));
-
- mask_cmp = _mm_cmple_ps(ratio,still_p5inv);
+ rinv2 = _mm_mul_ps(rinv, rinv);
+ rinv4 = _mm_mul_ps(rinv2, rinv2);
+ rinv6 = _mm_mul_ps(rinv4, rinv2);
+
+ rvdw = _mm_add_ps(rai, raj);
+ ratio = _mm_mul_ps(rsq, gmx_mm_inv_ps( _mm_mul_ps(rvdw, rvdw)));
+
+ mask_cmp = _mm_cmple_ps(ratio, still_p5inv);
/* gmx_mm_sincos_ps() is quite expensive, so avoid calculating it if we can! */
- if(0 == _mm_movemask_ps(mask_cmp))
+ if (0 == _mm_movemask_ps(mask_cmp))
{
/* if ratio>still_p5inv for ALL elements */
ccf = one;
dccf = _mm_setzero_ps();
}
- else
+ else
{
- ratio = _mm_min_ps(ratio,still_p5inv);
- theta = _mm_mul_ps(ratio,still_pip5);
- gmx_mm_sincos_ps(theta,&sinq,&cosq);
- term = _mm_mul_ps(half,_mm_sub_ps(one,cosq));
- ccf = _mm_mul_ps(term,term);
- dccf = _mm_mul_ps(_mm_mul_ps(two,term),
- _mm_mul_ps(sinq,theta));
+ ratio = _mm_min_ps(ratio, still_p5inv);
+ theta = _mm_mul_ps(ratio, still_pip5);
+ gmx_mm_sincos_ps(theta, &sinq, &cosq);
+ term = _mm_mul_ps(half, _mm_sub_ps(one, cosq));
+ ccf = _mm_mul_ps(term, term);
+ dccf = _mm_mul_ps(_mm_mul_ps(two, term),
+ _mm_mul_ps(sinq, theta));
}
-
- prod = _mm_mul_ps(still_p4,vaj);
- icf4 = _mm_mul_ps(ccf,rinv4);
- icf6 = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four,ccf),dccf), rinv6);
-
- GMX_MM_INCREMENT_4VALUES_PS(work+jnrA,work+jnrB,work+jnrC,work+jnrD,_mm_mul_ps(prod_ai,icf4));
-
- gpi = _mm_add_ps(gpi, _mm_mul_ps(prod,icf4));
-
- _mm_store_ps(dadx,_mm_mul_ps(prod,icf6));
- dadx+=4;
- _mm_store_ps(dadx,_mm_mul_ps(prod_ai,icf6));
- dadx+=4;
- }
-
- if(offset!=0)
+
+ prod = _mm_mul_ps(still_p4, vaj);
+ icf4 = _mm_mul_ps(ccf, rinv4);
+ icf6 = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four, ccf), dccf), rinv6);
+
+ GMX_MM_INCREMENT_4VALUES_PS(work+jnrA, work+jnrB, work+jnrC, work+jnrD, _mm_mul_ps(prod_ai, icf4));
+
+ gpi = _mm_add_ps(gpi, _mm_mul_ps(prod, icf4));
+
+ _mm_store_ps(dadx, _mm_mul_ps(prod, icf6));
+ dadx += 4;
+ _mm_store_ps(dadx, _mm_mul_ps(prod_ai, icf6));
+ dadx += 4;
+ }
+
+ if (offset != 0)
{
- if(offset==1)
+ if (offset == 1)
{
- jnrA = jjnr[k];
- j3A = 3*jnrA;
- GMX_MM_LOAD_1RVEC_1POINTER_PS(x+j3A,jx,jy,jz);
- GMX_MM_LOAD_1VALUE_PS(gb_radius+jnrA,raj);
- GMX_MM_LOAD_1VALUE_PS(vsolv+jnrA,vaj);
+ jnrA = jjnr[k];
+ j3A = 3*jnrA;
+ GMX_MM_LOAD_1RVEC_1POINTER_PS(x+j3A, jx, jy, jz);
+ GMX_MM_LOAD_1VALUE_PS(gb_radius+jnrA, raj);
+ GMX_MM_LOAD_1VALUE_PS(vsolv+jnrA, vaj);
mask = mask1;
- }
- else if(offset==2)
+ }
+ else if (offset == 2)
{
- jnrA = jjnr[k];
+ jnrA = jjnr[k];
jnrB = jjnr[k+1];
- j3A = 3*jnrA;
+ j3A = 3*jnrA;
j3B = 3*jnrB;
- GMX_MM_LOAD_1RVEC_2POINTERS_PS(x+j3A,x+j3B,jx,jy,jz);
- GMX_MM_LOAD_2VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,raj);
- GMX_MM_LOAD_2VALUES_PS(vsolv+jnrA,vsolv+jnrB,vaj);
+ GMX_MM_LOAD_1RVEC_2POINTERS_PS(x+j3A, x+j3B, jx, jy, jz);
+ GMX_MM_LOAD_2VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, raj);
+ GMX_MM_LOAD_2VALUES_PS(vsolv+jnrA, vsolv+jnrB, vaj);
mask = mask2;
}
else
{
- /* offset must be 3 */
- jnrA = jjnr[k];
+ /* offset must be 3 */
+ jnrA = jjnr[k];
jnrB = jjnr[k+1];
jnrC = jjnr[k+2];
- j3A = 3*jnrA;
+ j3A = 3*jnrA;
j3B = 3*jnrB;
j3C = 3*jnrC;
- GMX_MM_LOAD_1RVEC_3POINTERS_PS(x+j3A,x+j3B,x+j3C,jx,jy,jz);
- GMX_MM_LOAD_3VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,gb_radius+jnrC,raj);
- GMX_MM_LOAD_3VALUES_PS(vsolv+jnrA,vsolv+jnrB,vsolv+jnrC,vaj);
+ GMX_MM_LOAD_1RVEC_3POINTERS_PS(x+j3A, x+j3B, x+j3C, jx, jy, jz);
+ GMX_MM_LOAD_3VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, gb_radius+jnrC, raj);
+ GMX_MM_LOAD_3VALUES_PS(vsolv+jnrA, vsolv+jnrB, vsolv+jnrC, vaj);
mask = mask3;
}
- dx = _mm_sub_ps(ix,jx);
- dy = _mm_sub_ps(iy,jy);
- dz = _mm_sub_ps(iz,jz);
-
- rsq = gmx_mm_calc_rsq_ps(dx,dy,dz);
+ dx = _mm_sub_ps(ix, jx);
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+
+ rsq = gmx_mm_calc_rsq_ps(dx, dy, dz);
rinv = gmx_mm_invsqrt_ps(rsq);
- rinv2 = _mm_mul_ps(rinv,rinv);
- rinv4 = _mm_mul_ps(rinv2,rinv2);
- rinv6 = _mm_mul_ps(rinv4,rinv2);
-
- rvdw = _mm_add_ps(rai,raj);
- ratio = _mm_mul_ps(rsq, gmx_mm_inv_ps( _mm_mul_ps(rvdw,rvdw)));
-
- mask_cmp = _mm_cmple_ps(ratio,still_p5inv);
-
- if(0 == _mm_movemask_ps(mask_cmp))
+ rinv2 = _mm_mul_ps(rinv, rinv);
+ rinv4 = _mm_mul_ps(rinv2, rinv2);
+ rinv6 = _mm_mul_ps(rinv4, rinv2);
+
+ rvdw = _mm_add_ps(rai, raj);
+ ratio = _mm_mul_ps(rsq, gmx_mm_inv_ps( _mm_mul_ps(rvdw, rvdw)));
+
+ mask_cmp = _mm_cmple_ps(ratio, still_p5inv);
+
+ if (0 == _mm_movemask_ps(mask_cmp))
{
/* if ratio>still_p5inv for ALL elements */
ccf = one;
dccf = _mm_setzero_ps();
}
- else
+ else
{
- ratio = _mm_min_ps(ratio,still_p5inv);
- theta = _mm_mul_ps(ratio,still_pip5);
- gmx_mm_sincos_ps(theta,&sinq,&cosq);
- term = _mm_mul_ps(half,_mm_sub_ps(one,cosq));
- ccf = _mm_mul_ps(term,term);
- dccf = _mm_mul_ps(_mm_mul_ps(two,term),
- _mm_mul_ps(sinq,theta));
+ ratio = _mm_min_ps(ratio, still_p5inv);
+ theta = _mm_mul_ps(ratio, still_pip5);
+ gmx_mm_sincos_ps(theta, &sinq, &cosq);
+ term = _mm_mul_ps(half, _mm_sub_ps(one, cosq));
+ ccf = _mm_mul_ps(term, term);
+ dccf = _mm_mul_ps(_mm_mul_ps(two, term),
+ _mm_mul_ps(sinq, theta));
}
- prod = _mm_mul_ps(still_p4,vaj);
- icf4 = _mm_mul_ps(ccf,rinv4);
- icf6 = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four,ccf),dccf), rinv6);
-
- gpi = _mm_add_ps(gpi, _mm_mul_ps(prod,icf4));
-
- _mm_store_ps(dadx,_mm_mul_ps(prod,icf6));
- dadx+=4;
- _mm_store_ps(dadx,_mm_mul_ps(prod_ai,icf6));
- dadx+=4;
-
- tmp = _mm_mul_ps(prod_ai,icf4);
-
- if(offset==1)
+ prod = _mm_mul_ps(still_p4, vaj);
+ icf4 = _mm_mul_ps(ccf, rinv4);
+ icf6 = _mm_mul_ps( _mm_sub_ps( _mm_mul_ps(four, ccf), dccf), rinv6);
+
+ gpi = _mm_add_ps(gpi, _mm_mul_ps(prod, icf4));
+
+ _mm_store_ps(dadx, _mm_mul_ps(prod, icf6));
+ dadx += 4;
+ _mm_store_ps(dadx, _mm_mul_ps(prod_ai, icf6));
+ dadx += 4;
+
+ tmp = _mm_mul_ps(prod_ai, icf4);
+
+ if (offset == 1)
{
- GMX_MM_INCREMENT_1VALUE_PS(work+jnrA,tmp);
- }
- else if(offset==2)
+ GMX_MM_INCREMENT_1VALUE_PS(work+jnrA, tmp);
+ }
+ else if (offset == 2)
{
- GMX_MM_INCREMENT_2VALUES_PS(work+jnrA,work+jnrB,tmp);
+ GMX_MM_INCREMENT_2VALUES_PS(work+jnrA, work+jnrB, tmp);
}
else
{
/* offset must be 3 */
- GMX_MM_INCREMENT_3VALUES_PS(work+jnrA,work+jnrB,work+jnrC,tmp);
+ GMX_MM_INCREMENT_3VALUES_PS(work+jnrA, work+jnrB, work+jnrC, tmp);
}
}
- GMX_MM_UPDATE_1POT_PS(gpi,work+ii);
- }
-
- /* Sum up the polarization energy from other nodes */
- if(PARTDECOMP(cr))
- {
- gmx_sum(natoms, work, cr);
- }
- else if(DOMAINDECOMP(cr))
- {
- dd_atom_sum_real(cr->dd, work);
- }
-
- /* Compute the radii */
- for(i=0;i<fr->natoms_force;i++) /* PELA born->nr */
- {
- if(born->use[i] != 0)
- {
- gpi_ai = born->gpol[i] + work[i]; /* add gpi to the initial pol energy gpi_ai*/
- gpi2 = gpi_ai * gpi_ai;
- born->bRad[i] = factor*gmx_invsqrt(gpi2);
- fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
- }
- }
-
- /* Extra (local) communication required for DD */
- if(DOMAINDECOMP(cr))
- {
- dd_atom_spread_real(cr->dd, born->bRad);
- dd_atom_spread_real(cr->dd, fr->invsqrta);
- }
-
- return 0;
+ GMX_MM_UPDATE_1POT_PS(gpi, work+ii);
+ }
+
+ /* Sum up the polarization energy from other nodes */
+ if (DOMAINDECOMP(cr))
+ {
+ dd_atom_sum_real(cr->dd, work);
+ }
+
+ /* Compute the radii */
+ for (i = 0; i < fr->natoms_force; i++) /* PELA born->nr */
+ {
+ if (born->use[i] != 0)
+ {
+ gpi_ai = born->gpol[i] + work[i]; /* add gpi to the initial pol energy gpi_ai*/
+ gpi2 = gpi_ai * gpi_ai;
+ born->bRad[i] = factor*gmx_invsqrt(gpi2);
+ fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
+ }
+ }
+
+ /* Extra (local) communication required for DD */
+ if (DOMAINDECOMP(cr))
+ {
+ dd_atom_spread_real(cr->dd, born->bRad);
+ dd_atom_spread_real(cr->dd, fr->invsqrta);
+ }
+
+ return 0;
}
-int
+int
calc_gb_rad_hct_obc_sse2_single(t_commrec *cr, t_forcerec * fr, int natoms, gmx_localtop_t *top,
- const t_atomtypes *atype, float *x, t_nblist *nl, gmx_genborn_t *born,t_mdatoms *md,int gb_algorithm)
+ float *x, t_nblist *nl, gmx_genborn_t *born, t_mdatoms *md, int gb_algorithm)
{
- int i,ai,k,n,ii,ii3,is3,nj0,nj1,at0,at1,offset;
- int jnrA,jnrB,jnrC,jnrD;
- int j3A,j3B,j3C,j3D;
- int jnrE,jnrF,jnrG,jnrH;
- int j3E,j3F,j3G,j3H;
- float shX,shY,shZ;
- float rr,rr_inv,rr_inv2,sum_tmp,sum,sum2,sum3,gbr;
- float sum_ai2, sum_ai3,tsum,tchain,doffset;
- float *obc_param;
- float *gb_radius;
- float *work;
- int * jjnr;
- float *dadx;
- float *shiftvec;
- float min_rad,rad;
-
- __m128 ix,iy,iz,jx,jy,jz;
- __m128 dx,dy,dz,t1,t2,t3,t4;
- __m128 rsq,rinv,r;
- __m128 rai,rai_inv,raj, raj_inv,rai_inv2,sk,sk2,lij,dlij,duij;
- __m128 uij,lij2,uij2,lij3,uij3,diff2;
- __m128 lij_inv,sk2_inv,prod,log_term,tmp,tmp_sum;
- __m128 sum_ai, tmp_ai,sk_ai,sk_aj,sk2_ai,sk2_aj,sk2_rinv;
- __m128 dadx1,dadx2;
- __m128 logterm;
- __m128 mask;
- __m128 obc_mask1,obc_mask2,obc_mask3;
- __m128 jxB,jyB,jzB,t1B,t2B,t3B,t4B;
- __m128 dxB,dyB,dzB,rsqB,rinvB,rB;
- __m128 rajB, raj_invB,rai_inv2B,sk2B,lijB,dlijB,duijB;
- __m128 uijB,lij2B,uij2B,lij3B,uij3B,diff2B;
- __m128 lij_invB,sk2_invB,prodB;
- __m128 sk_ajB,sk2_ajB,sk2_rinvB;
- __m128 dadx1B,dadx2B;
- __m128 logtermB;
- __m128 obc_mask1B,obc_mask2B,obc_mask3B;
-
- __m128 mask1 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0, 0xffffffff) );
- __m128 mask2 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0xffffffff, 0xffffffff) );
- __m128 mask3 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0xffffffff, 0xffffffff, 0xffffffff) );
-
- __m128 oneeighth = _mm_set1_ps(0.125);
- __m128 onefourth = _mm_set1_ps(0.25);
-
- const __m128 half = _mm_set1_ps(0.5f);
- const __m128 three = _mm_set1_ps(3.0f);
- const __m128 one = _mm_set1_ps(1.0f);
- const __m128 two = _mm_set1_ps(2.0f);
- const __m128 zero = _mm_set1_ps(0.0f);
- const __m128 neg = _mm_set1_ps(-1.0f);
-
- /* Set the dielectric offset */
- doffset = born->gb_doffset;
- gb_radius = born->gb_radius;
+ int i, ai, k, n, ii, ii3, is3, nj0, nj1, at0, at1, offset;
+ int jnrA, jnrB, jnrC, jnrD;
+ int j3A, j3B, j3C, j3D;
+ int jnrE, jnrF, jnrG, jnrH;
+ int j3E, j3F, j3G, j3H;
+ float shX, shY, shZ;
+ float rr, rr_inv, rr_inv2, sum_tmp, sum, sum2, sum3, gbr;
+ float sum_ai2, sum_ai3, tsum, tchain, doffset;
+ float *obc_param;
+ float *gb_radius;
+ float *work;
+ int * jjnr;
+ float *dadx;
+ float *shiftvec;
+ float min_rad, rad;
+
+ __m128 ix, iy, iz, jx, jy, jz;
+ __m128 dx, dy, dz, t1, t2, t3, t4;
+ __m128 rsq, rinv, r;
+ __m128 rai, rai_inv, raj, raj_inv, rai_inv2, sk, sk2, lij, dlij, duij;
+ __m128 uij, lij2, uij2, lij3, uij3, diff2;
+ __m128 lij_inv, sk2_inv, prod, log_term, tmp, tmp_sum;
+ __m128 sum_ai, tmp_ai, sk_ai, sk_aj, sk2_ai, sk2_aj, sk2_rinv;
+ __m128 dadx1, dadx2;
+ __m128 logterm;
+ __m128 mask;
+ __m128 obc_mask1, obc_mask2, obc_mask3;
+ __m128 jxB, jyB, jzB, t1B, t2B, t3B, t4B;
+ __m128 dxB, dyB, dzB, rsqB, rinvB, rB;
+ __m128 rajB, raj_invB, rai_inv2B, sk2B, lijB, dlijB, duijB;
+ __m128 uijB, lij2B, uij2B, lij3B, uij3B, diff2B;
+ __m128 lij_invB, sk2_invB, prodB;
+ __m128 sk_ajB, sk2_ajB, sk2_rinvB;
+ __m128 dadx1B, dadx2B;
+ __m128 logtermB;
+ __m128 obc_mask1B, obc_mask2B, obc_mask3B;
+
+ __m128 mask1 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0, 0xffffffff) );
+ __m128 mask2 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0, 0xffffffff, 0xffffffff) );
+ __m128 mask3 = gmx_mm_castsi128_ps( _mm_set_epi32(0, 0xffffffff, 0xffffffff, 0xffffffff) );
+
+ __m128 oneeighth = _mm_set1_ps(0.125);
+ __m128 onefourth = _mm_set1_ps(0.25);
+
+ const __m128 half = _mm_set1_ps(0.5f);
+ const __m128 three = _mm_set1_ps(3.0f);
+ const __m128 one = _mm_set1_ps(1.0f);
+ const __m128 two = _mm_set1_ps(2.0f);
+ const __m128 zero = _mm_set1_ps(0.0f);
+ const __m128 neg = _mm_set1_ps(-1.0f);
+
+ /* Set the dielectric offset */
+ doffset = born->gb_doffset;
+ gb_radius = born->gb_radius;
obc_param = born->param;
work = born->gpol_hct_work;
jjnr = nl->jjnr;
dadx = fr->dadx;
shiftvec = fr->shift_vec[0];
-
+
jx = _mm_setzero_ps();
jy = _mm_setzero_ps();
jz = _mm_setzero_ps();
-
+
jnrA = jnrB = jnrC = jnrD = 0;
-
- for(i=0;i<born->nr;i++)
- {
- work[i] = 0;
- }
-
- for(i=0;i<nl->nri;i++)
- {
+
+ for (i = 0; i < born->nr; i++)
+ {
+ work[i] = 0;
+ }
+
+ for (i = 0; i < nl->nri; i++)
+ {
ii = nl->iinr[i];
- ii3 = ii*3;
- is3 = 3*nl->shift[i];
- shX = shiftvec[is3];
+ ii3 = ii*3;
+ is3 = 3*nl->shift[i];
+ shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
- nj0 = nl->jindex[i];
- nj1 = nl->jindex[i+1];
-
+ nj0 = nl->jindex[i];
+ nj1 = nl->jindex[i+1];
+
ix = _mm_set1_ps(shX+x[ii3+0]);
- iy = _mm_set1_ps(shY+x[ii3+1]);
- iz = _mm_set1_ps(shZ+x[ii3+2]);
-
- offset = (nj1-nj0)%4;
-
- rai = _mm_load1_ps(gb_radius+ii);
- rai_inv= gmx_mm_inv_ps(rai);
-
- sum_ai = _mm_setzero_ps();
-
- sk_ai = _mm_load1_ps(born->param+ii);
- sk2_ai = _mm_mul_ps(sk_ai,sk_ai);
-
- for(k=nj0;k<nj1-4-offset;k+=8)
- {
- jnrA = jjnr[k];
- jnrB = jjnr[k+1];
- jnrC = jjnr[k+2];
- jnrD = jjnr[k+3];
- jnrE = jjnr[k+4];
- jnrF = jjnr[k+5];
- jnrG = jjnr[k+6];
- jnrH = jjnr[k+7];
-
- j3A = 3*jnrA;
- j3B = 3*jnrB;
- j3C = 3*jnrC;
- j3D = 3*jnrD;
- j3E = 3*jnrE;
- j3F = 3*jnrF;
- j3G = 3*jnrG;
- j3H = 3*jnrH;
-
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A,x+j3B,x+j3C,x+j3D,jx,jy,jz);
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3E,x+j3F,x+j3G,x+j3H,jxB,jyB,jzB);
- GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,gb_radius+jnrC,gb_radius+jnrD,raj);
- GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrE,gb_radius+jnrF,gb_radius+jnrG,gb_radius+jnrH,rajB);
- GMX_MM_LOAD_4VALUES_PS(obc_param+jnrA,obc_param+jnrB,obc_param+jnrC,obc_param+jnrD,sk_aj);
- GMX_MM_LOAD_4VALUES_PS(obc_param+jnrE,obc_param+jnrF,obc_param+jnrG,obc_param+jnrH,sk_ajB);
-
+ iy = _mm_set1_ps(shY+x[ii3+1]);
+ iz = _mm_set1_ps(shZ+x[ii3+2]);
+
+ offset = (nj1-nj0)%4;
+
+ rai = _mm_load1_ps(gb_radius+ii);
+ rai_inv = gmx_mm_inv_ps(rai);
+
+ sum_ai = _mm_setzero_ps();
+
+ sk_ai = _mm_load1_ps(born->param+ii);
+ sk2_ai = _mm_mul_ps(sk_ai, sk_ai);
+
+ for (k = nj0; k < nj1-4-offset; k += 8)
+ {
+ jnrA = jjnr[k];
+ jnrB = jjnr[k+1];
+ jnrC = jjnr[k+2];
+ jnrD = jjnr[k+3];
+ jnrE = jjnr[k+4];
+ jnrF = jjnr[k+5];
+ jnrG = jjnr[k+6];
+ jnrH = jjnr[k+7];
+
+ j3A = 3*jnrA;
+ j3B = 3*jnrB;
+ j3C = 3*jnrC;
+ j3D = 3*jnrD;
+ j3E = 3*jnrE;
+ j3F = 3*jnrF;
+ j3G = 3*jnrG;
+ j3H = 3*jnrH;
+
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A, x+j3B, x+j3C, x+j3D, jx, jy, jz);
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3E, x+j3F, x+j3G, x+j3H, jxB, jyB, jzB);
+ GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, gb_radius+jnrC, gb_radius+jnrD, raj);
+ GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrE, gb_radius+jnrF, gb_radius+jnrG, gb_radius+jnrH, rajB);
+ GMX_MM_LOAD_4VALUES_PS(obc_param+jnrA, obc_param+jnrB, obc_param+jnrC, obc_param+jnrD, sk_aj);
+ GMX_MM_LOAD_4VALUES_PS(obc_param+jnrE, obc_param+jnrF, obc_param+jnrG, obc_param+jnrH, sk_ajB);
+
dx = _mm_sub_ps(ix, jx);
- dy = _mm_sub_ps(iy, jy);
- dz = _mm_sub_ps(iz, jz);
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
dxB = _mm_sub_ps(ix, jxB);
- dyB = _mm_sub_ps(iy, jyB);
- dzB = _mm_sub_ps(iz, jzB);
-
- rsq = gmx_mm_calc_rsq_ps(dx,dy,dz);
- rsqB = gmx_mm_calc_rsq_ps(dxB,dyB,dzB);
-
+ dyB = _mm_sub_ps(iy, jyB);
+ dzB = _mm_sub_ps(iz, jzB);
+
+ rsq = gmx_mm_calc_rsq_ps(dx, dy, dz);
+ rsqB = gmx_mm_calc_rsq_ps(dxB, dyB, dzB);
+
rinv = gmx_mm_invsqrt_ps(rsq);
- r = _mm_mul_ps(rsq,rinv);
+ r = _mm_mul_ps(rsq, rinv);
rinvB = gmx_mm_invsqrt_ps(rsqB);
- rB = _mm_mul_ps(rsqB,rinvB);
+ rB = _mm_mul_ps(rsqB, rinvB);
- /* Compute raj_inv aj1-4 */
+ /* Compute raj_inv aj1-4 */
raj_inv = gmx_mm_inv_ps(raj);
raj_invB = gmx_mm_inv_ps(rajB);
/* Evaluate influence of atom aj -> ai */
- t1 = _mm_add_ps(r,sk_aj);
- t2 = _mm_sub_ps(r,sk_aj);
- t3 = _mm_sub_ps(sk_aj,r);
- t1B = _mm_add_ps(rB,sk_ajB);
- t2B = _mm_sub_ps(rB,sk_ajB);
- t3B = _mm_sub_ps(sk_ajB,rB);
+ t1 = _mm_add_ps(r, sk_aj);
+ t2 = _mm_sub_ps(r, sk_aj);
+ t3 = _mm_sub_ps(sk_aj, r);
+ t1B = _mm_add_ps(rB, sk_ajB);
+ t2B = _mm_sub_ps(rB, sk_ajB);
+ t3B = _mm_sub_ps(sk_ajB, rB);
obc_mask1 = _mm_cmplt_ps(rai, t1);
obc_mask2 = _mm_cmplt_ps(rai, t2);
obc_mask3 = _mm_cmplt_ps(rai, t3);
obc_mask3B = _mm_cmplt_ps(rai, t3B);
uij = gmx_mm_inv_ps(t1);
- lij = _mm_or_ps( _mm_and_ps(obc_mask2,gmx_mm_inv_ps(t2)),
- _mm_andnot_ps(obc_mask2,rai_inv));
- dlij = _mm_and_ps(one,obc_mask2);
+ lij = _mm_or_ps( _mm_and_ps(obc_mask2, gmx_mm_inv_ps(t2)),
+ _mm_andnot_ps(obc_mask2, rai_inv));
+ dlij = _mm_and_ps(one, obc_mask2);
uij2 = _mm_mul_ps(uij, uij);
- uij3 = _mm_mul_ps(uij2,uij);
+ uij3 = _mm_mul_ps(uij2, uij);
lij2 = _mm_mul_ps(lij, lij);
- lij3 = _mm_mul_ps(lij2,lij);
+ lij3 = _mm_mul_ps(lij2, lij);
uijB = gmx_mm_inv_ps(t1B);
- lijB = _mm_or_ps( _mm_and_ps(obc_mask2B,gmx_mm_inv_ps(t2B)),
- _mm_andnot_ps(obc_mask2B,rai_inv));
- dlijB = _mm_and_ps(one,obc_mask2B);
+ lijB = _mm_or_ps( _mm_and_ps(obc_mask2B, gmx_mm_inv_ps(t2B)),
+ _mm_andnot_ps(obc_mask2B, rai_inv));
+ dlijB = _mm_and_ps(one, obc_mask2B);
uij2B = _mm_mul_ps(uijB, uijB);
- uij3B = _mm_mul_ps(uij2B,uijB);
+ uij3B = _mm_mul_ps(uij2B, uijB);
lij2B = _mm_mul_ps(lijB, lijB);
- lij3B = _mm_mul_ps(lij2B,lijB);
+ lij3B = _mm_mul_ps(lij2B, lijB);
- diff2 = _mm_sub_ps(uij2,lij2);
+ diff2 = _mm_sub_ps(uij2, lij2);
lij_inv = gmx_mm_invsqrt_ps(lij2);
- sk2_aj = _mm_mul_ps(sk_aj,sk_aj);
- sk2_rinv = _mm_mul_ps(sk2_aj,rinv);
- prod = _mm_mul_ps(onefourth,sk2_rinv);
+ sk2_aj = _mm_mul_ps(sk_aj, sk_aj);
+ sk2_rinv = _mm_mul_ps(sk2_aj, rinv);
+ prod = _mm_mul_ps(onefourth, sk2_rinv);
- diff2B = _mm_sub_ps(uij2B,lij2B);
+ diff2B = _mm_sub_ps(uij2B, lij2B);
lij_invB = gmx_mm_invsqrt_ps(lij2B);
- sk2_ajB = _mm_mul_ps(sk_ajB,sk_ajB);
- sk2_rinvB = _mm_mul_ps(sk2_ajB,rinvB);
- prodB = _mm_mul_ps(onefourth,sk2_rinvB);
-
- logterm = gmx_mm_log_ps(_mm_mul_ps(uij,lij_inv));
- logtermB = gmx_mm_log_ps(_mm_mul_ps(uijB,lij_invB));
-
- t1 = _mm_sub_ps(lij,uij);
+ sk2_ajB = _mm_mul_ps(sk_ajB, sk_ajB);
+ sk2_rinvB = _mm_mul_ps(sk2_ajB, rinvB);
+ prodB = _mm_mul_ps(onefourth, sk2_rinvB);
+
+ logterm = gmx_mm_log_ps(_mm_mul_ps(uij, lij_inv));
+ logtermB = gmx_mm_log_ps(_mm_mul_ps(uijB, lij_invB));
+
+ t1 = _mm_sub_ps(lij, uij);
t2 = _mm_mul_ps(diff2,
- _mm_sub_ps(_mm_mul_ps(onefourth,r),
+ _mm_sub_ps(_mm_mul_ps(onefourth, r),
prod));
- t3 = _mm_mul_ps(half,_mm_mul_ps(rinv,logterm));
- t1 = _mm_add_ps(t1,_mm_add_ps(t2,t3));
- t4 = _mm_mul_ps(two,_mm_sub_ps(rai_inv,lij));
- t4 = _mm_and_ps(t4,obc_mask3);
- t1 = _mm_mul_ps(half,_mm_add_ps(t1,t4));
-
- t1B = _mm_sub_ps(lijB,uijB);
+ t3 = _mm_mul_ps(half, _mm_mul_ps(rinv, logterm));
+ t1 = _mm_add_ps(t1, _mm_add_ps(t2, t3));
+ t4 = _mm_mul_ps(two, _mm_sub_ps(rai_inv, lij));
+ t4 = _mm_and_ps(t4, obc_mask3);
+ t1 = _mm_mul_ps(half, _mm_add_ps(t1, t4));
+
+ t1B = _mm_sub_ps(lijB, uijB);
t2B = _mm_mul_ps(diff2B,
- _mm_sub_ps(_mm_mul_ps(onefourth,rB),
+ _mm_sub_ps(_mm_mul_ps(onefourth, rB),
prodB));
- t3B = _mm_mul_ps(half,_mm_mul_ps(rinvB,logtermB));
- t1B = _mm_add_ps(t1B,_mm_add_ps(t2B,t3B));
- t4B = _mm_mul_ps(two,_mm_sub_ps(rai_inv,lijB));
- t4B = _mm_and_ps(t4B,obc_mask3B);
- t1B = _mm_mul_ps(half,_mm_add_ps(t1B,t4B));
-
- sum_ai = _mm_add_ps(sum_ai, _mm_add_ps( _mm_and_ps(t1,obc_mask1), _mm_and_ps(t1B,obc_mask1B) ));
-
- t1 = _mm_add_ps(_mm_mul_ps(half,lij2),
- _mm_mul_ps(prod,lij3));
+ t3B = _mm_mul_ps(half, _mm_mul_ps(rinvB, logtermB));
+ t1B = _mm_add_ps(t1B, _mm_add_ps(t2B, t3B));
+ t4B = _mm_mul_ps(two, _mm_sub_ps(rai_inv, lijB));
+ t4B = _mm_and_ps(t4B, obc_mask3B);
+ t1B = _mm_mul_ps(half, _mm_add_ps(t1B, t4B));
+
+ sum_ai = _mm_add_ps(sum_ai, _mm_add_ps( _mm_and_ps(t1, obc_mask1), _mm_and_ps(t1B, obc_mask1B) ));
+
+ t1 = _mm_add_ps(_mm_mul_ps(half, lij2),
+ _mm_mul_ps(prod, lij3));
t1 = _mm_sub_ps(t1,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lij,rinv),
- _mm_mul_ps(lij3,r))));
+ _mm_add_ps(_mm_mul_ps(lij, rinv),
+ _mm_mul_ps(lij3, r))));
t2 = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uij,rinv),
- _mm_mul_ps(uij3,r)));
+ _mm_add_ps(_mm_mul_ps(uij, rinv),
+ _mm_mul_ps(uij3, r)));
t2 = _mm_sub_ps(t2,
- _mm_add_ps(_mm_mul_ps(half,uij2),
- _mm_mul_ps(prod,uij3)));
- t3 = _mm_mul_ps(_mm_mul_ps(onefourth,logterm),
- _mm_mul_ps(rinv,rinv));
+ _mm_add_ps(_mm_mul_ps(half, uij2),
+ _mm_mul_ps(prod, uij3)));
+ t3 = _mm_mul_ps(_mm_mul_ps(onefourth, logterm),
+ _mm_mul_ps(rinv, rinv));
t3 = _mm_sub_ps(t3,
- _mm_mul_ps(_mm_mul_ps(diff2,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinv,rinv))));
+ _mm_mul_ps(sk2_rinv, rinv))));
t1 = _mm_mul_ps(rinv,
- _mm_add_ps(_mm_mul_ps(dlij,t1),
- _mm_add_ps(t2,t3)));
-
+ _mm_add_ps(_mm_mul_ps(dlij, t1),
+ _mm_add_ps(t2, t3)));
+
-
- t1B = _mm_add_ps(_mm_mul_ps(half,lij2B),
- _mm_mul_ps(prodB,lij3B));
+
+ t1B = _mm_add_ps(_mm_mul_ps(half, lij2B),
+ _mm_mul_ps(prodB, lij3B));
t1B = _mm_sub_ps(t1B,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lijB,rinvB),
- _mm_mul_ps(lij3B,rB))));
+ _mm_add_ps(_mm_mul_ps(lijB, rinvB),
+ _mm_mul_ps(lij3B, rB))));
t2B = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uijB,rinvB),
- _mm_mul_ps(uij3B,rB)));
+ _mm_add_ps(_mm_mul_ps(uijB, rinvB),
+ _mm_mul_ps(uij3B, rB)));
t2B = _mm_sub_ps(t2B,
- _mm_add_ps(_mm_mul_ps(half,uij2B),
- _mm_mul_ps(prodB,uij3B)));
- t3B = _mm_mul_ps(_mm_mul_ps(onefourth,logtermB),
- _mm_mul_ps(rinvB,rinvB));
+ _mm_add_ps(_mm_mul_ps(half, uij2B),
+ _mm_mul_ps(prodB, uij3B)));
+ t3B = _mm_mul_ps(_mm_mul_ps(onefourth, logtermB),
+ _mm_mul_ps(rinvB, rinvB));
t3B = _mm_sub_ps(t3B,
- _mm_mul_ps(_mm_mul_ps(diff2B,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2B, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinvB,rinvB))));
+ _mm_mul_ps(sk2_rinvB, rinvB))));
t1B = _mm_mul_ps(rinvB,
- _mm_add_ps(_mm_mul_ps(dlijB,t1B),
- _mm_add_ps(t2B,t3B)));
-
- dadx1 = _mm_and_ps(t1,obc_mask1);
- dadx1B = _mm_and_ps(t1B,obc_mask1B);
+ _mm_add_ps(_mm_mul_ps(dlijB, t1B),
+ _mm_add_ps(t2B, t3B)));
+
+ dadx1 = _mm_and_ps(t1, obc_mask1);
+ dadx1B = _mm_and_ps(t1B, obc_mask1B);
/* Evaluate influence of atom ai -> aj */
- t1 = _mm_add_ps(r,sk_ai);
- t2 = _mm_sub_ps(r,sk_ai);
- t3 = _mm_sub_ps(sk_ai,r);
- t1B = _mm_add_ps(rB,sk_ai);
- t2B = _mm_sub_ps(rB,sk_ai);
- t3B = _mm_sub_ps(sk_ai,rB);
+ t1 = _mm_add_ps(r, sk_ai);
+ t2 = _mm_sub_ps(r, sk_ai);
+ t3 = _mm_sub_ps(sk_ai, r);
+ t1B = _mm_add_ps(rB, sk_ai);
+ t2B = _mm_sub_ps(rB, sk_ai);
+ t3B = _mm_sub_ps(sk_ai, rB);
obc_mask1 = _mm_cmplt_ps(raj, t1);
obc_mask2 = _mm_cmplt_ps(raj, t2);
obc_mask3 = _mm_cmplt_ps(raj, t3);
obc_mask1B = _mm_cmplt_ps(rajB, t1B);
obc_mask2B = _mm_cmplt_ps(rajB, t2B);
obc_mask3B = _mm_cmplt_ps(rajB, t3B);
-
+
uij = gmx_mm_inv_ps(t1);
- lij = _mm_or_ps( _mm_and_ps(obc_mask2,gmx_mm_inv_ps(t2)),
- _mm_andnot_ps(obc_mask2,raj_inv));
- dlij = _mm_and_ps(one,obc_mask2);
+ lij = _mm_or_ps( _mm_and_ps(obc_mask2, gmx_mm_inv_ps(t2)),
+ _mm_andnot_ps(obc_mask2, raj_inv));
+ dlij = _mm_and_ps(one, obc_mask2);
uij2 = _mm_mul_ps(uij, uij);
- uij3 = _mm_mul_ps(uij2,uij);
+ uij3 = _mm_mul_ps(uij2, uij);
lij2 = _mm_mul_ps(lij, lij);
- lij3 = _mm_mul_ps(lij2,lij);
+ lij3 = _mm_mul_ps(lij2, lij);
uijB = gmx_mm_inv_ps(t1B);
- lijB = _mm_or_ps( _mm_and_ps(obc_mask2B,gmx_mm_inv_ps(t2B)),
- _mm_andnot_ps(obc_mask2B,raj_invB));
- dlijB = _mm_and_ps(one,obc_mask2B);
+ lijB = _mm_or_ps( _mm_and_ps(obc_mask2B, gmx_mm_inv_ps(t2B)),
+ _mm_andnot_ps(obc_mask2B, raj_invB));
+ dlijB = _mm_and_ps(one, obc_mask2B);
uij2B = _mm_mul_ps(uijB, uijB);
- uij3B = _mm_mul_ps(uij2B,uijB);
+ uij3B = _mm_mul_ps(uij2B, uijB);
lij2B = _mm_mul_ps(lijB, lijB);
- lij3B = _mm_mul_ps(lij2B,lijB);
+ lij3B = _mm_mul_ps(lij2B, lijB);
- diff2 = _mm_sub_ps(uij2,lij2);
+ diff2 = _mm_sub_ps(uij2, lij2);
lij_inv = gmx_mm_invsqrt_ps(lij2);
- sk2_rinv = _mm_mul_ps(sk2_ai,rinv);
- prod = _mm_mul_ps(onefourth,sk2_rinv);
+ sk2_rinv = _mm_mul_ps(sk2_ai, rinv);
+ prod = _mm_mul_ps(onefourth, sk2_rinv);
- diff2B = _mm_sub_ps(uij2B,lij2B);
+ diff2B = _mm_sub_ps(uij2B, lij2B);
lij_invB = gmx_mm_invsqrt_ps(lij2B);
- sk2_rinvB = _mm_mul_ps(sk2_ai,rinvB);
- prodB = _mm_mul_ps(onefourth,sk2_rinvB);
+ sk2_rinvB = _mm_mul_ps(sk2_ai, rinvB);
+ prodB = _mm_mul_ps(onefourth, sk2_rinvB);
- logterm = gmx_mm_log_ps(_mm_mul_ps(uij,lij_inv));
- logtermB = gmx_mm_log_ps(_mm_mul_ps(uijB,lij_invB));
+ logterm = gmx_mm_log_ps(_mm_mul_ps(uij, lij_inv));
+ logtermB = gmx_mm_log_ps(_mm_mul_ps(uijB, lij_invB));
- t1 = _mm_sub_ps(lij,uij);
+ t1 = _mm_sub_ps(lij, uij);
t2 = _mm_mul_ps(diff2,
- _mm_sub_ps(_mm_mul_ps(onefourth,r),
+ _mm_sub_ps(_mm_mul_ps(onefourth, r),
prod));
- t3 = _mm_mul_ps(half,_mm_mul_ps(rinv,logterm));
- t1 = _mm_add_ps(t1,_mm_add_ps(t2,t3));
- t4 = _mm_mul_ps(two,_mm_sub_ps(raj_inv,lij));
- t4 = _mm_and_ps(t4,obc_mask3);
- t1 = _mm_mul_ps(half,_mm_add_ps(t1,t4));
+ t3 = _mm_mul_ps(half, _mm_mul_ps(rinv, logterm));
+ t1 = _mm_add_ps(t1, _mm_add_ps(t2, t3));
+ t4 = _mm_mul_ps(two, _mm_sub_ps(raj_inv, lij));
+ t4 = _mm_and_ps(t4, obc_mask3);
+ t1 = _mm_mul_ps(half, _mm_add_ps(t1, t4));
- t1B = _mm_sub_ps(lijB,uijB);
+ t1B = _mm_sub_ps(lijB, uijB);
t2B = _mm_mul_ps(diff2B,
- _mm_sub_ps(_mm_mul_ps(onefourth,rB),
+ _mm_sub_ps(_mm_mul_ps(onefourth, rB),
prodB));
- t3B = _mm_mul_ps(half,_mm_mul_ps(rinvB,logtermB));
- t1B = _mm_add_ps(t1B,_mm_add_ps(t2B,t3B));
- t4B = _mm_mul_ps(two,_mm_sub_ps(raj_invB,lijB));
- t4B = _mm_and_ps(t4B,obc_mask3B);
- t1B = _mm_mul_ps(half,_mm_add_ps(t1B,t4B));
-
- GMX_MM_INCREMENT_4VALUES_PS(work+jnrA,work+jnrB,work+jnrC,work+jnrD,_mm_and_ps(t1,obc_mask1));
- GMX_MM_INCREMENT_4VALUES_PS(work+jnrE,work+jnrF,work+jnrG,work+jnrH,_mm_and_ps(t1B,obc_mask1B));
-
- t1 = _mm_add_ps(_mm_mul_ps(half,lij2),
- _mm_mul_ps(prod,lij3));
+ t3B = _mm_mul_ps(half, _mm_mul_ps(rinvB, logtermB));
+ t1B = _mm_add_ps(t1B, _mm_add_ps(t2B, t3B));
+ t4B = _mm_mul_ps(two, _mm_sub_ps(raj_invB, lijB));
+ t4B = _mm_and_ps(t4B, obc_mask3B);
+ t1B = _mm_mul_ps(half, _mm_add_ps(t1B, t4B));
+
+ GMX_MM_INCREMENT_4VALUES_PS(work+jnrA, work+jnrB, work+jnrC, work+jnrD, _mm_and_ps(t1, obc_mask1));
+ GMX_MM_INCREMENT_4VALUES_PS(work+jnrE, work+jnrF, work+jnrG, work+jnrH, _mm_and_ps(t1B, obc_mask1B));
+
+ t1 = _mm_add_ps(_mm_mul_ps(half, lij2),
+ _mm_mul_ps(prod, lij3));
t1 = _mm_sub_ps(t1,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lij,rinv),
- _mm_mul_ps(lij3,r))));
+ _mm_add_ps(_mm_mul_ps(lij, rinv),
+ _mm_mul_ps(lij3, r))));
t2 = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uij,rinv),
- _mm_mul_ps(uij3,r)));
+ _mm_add_ps(_mm_mul_ps(uij, rinv),
+ _mm_mul_ps(uij3, r)));
t2 = _mm_sub_ps(t2,
- _mm_add_ps(_mm_mul_ps(half,uij2),
- _mm_mul_ps(prod,uij3)));
- t3 = _mm_mul_ps(_mm_mul_ps(onefourth,logterm),
- _mm_mul_ps(rinv,rinv));
+ _mm_add_ps(_mm_mul_ps(half, uij2),
+ _mm_mul_ps(prod, uij3)));
+ t3 = _mm_mul_ps(_mm_mul_ps(onefourth, logterm),
+ _mm_mul_ps(rinv, rinv));
t3 = _mm_sub_ps(t3,
- _mm_mul_ps(_mm_mul_ps(diff2,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinv,rinv))));
+ _mm_mul_ps(sk2_rinv, rinv))));
t1 = _mm_mul_ps(rinv,
- _mm_add_ps(_mm_mul_ps(dlij,t1),
- _mm_add_ps(t2,t3)));
+ _mm_add_ps(_mm_mul_ps(dlij, t1),
+ _mm_add_ps(t2, t3)));
-
- t1B = _mm_add_ps(_mm_mul_ps(half,lij2B),
- _mm_mul_ps(prodB,lij3B));
+
+ t1B = _mm_add_ps(_mm_mul_ps(half, lij2B),
+ _mm_mul_ps(prodB, lij3B));
t1B = _mm_sub_ps(t1B,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lijB,rinvB),
- _mm_mul_ps(lij3B,rB))));
+ _mm_add_ps(_mm_mul_ps(lijB, rinvB),
+ _mm_mul_ps(lij3B, rB))));
t2B = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uijB,rinvB),
- _mm_mul_ps(uij3B,rB)));
+ _mm_add_ps(_mm_mul_ps(uijB, rinvB),
+ _mm_mul_ps(uij3B, rB)));
t2B = _mm_sub_ps(t2B,
- _mm_add_ps(_mm_mul_ps(half,uij2B),
- _mm_mul_ps(prodB,uij3B)));
- t3B = _mm_mul_ps(_mm_mul_ps(onefourth,logtermB),
- _mm_mul_ps(rinvB,rinvB));
+ _mm_add_ps(_mm_mul_ps(half, uij2B),
+ _mm_mul_ps(prodB, uij3B)));
+ t3B = _mm_mul_ps(_mm_mul_ps(onefourth, logtermB),
+ _mm_mul_ps(rinvB, rinvB));
t3B = _mm_sub_ps(t3B,
- _mm_mul_ps(_mm_mul_ps(diff2B,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2B, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinvB,rinvB))));
+ _mm_mul_ps(sk2_rinvB, rinvB))));
t1B = _mm_mul_ps(rinvB,
- _mm_add_ps(_mm_mul_ps(dlijB,t1B),
- _mm_add_ps(t2B,t3B)));
-
-
- dadx2 = _mm_and_ps(t1,obc_mask1);
- dadx2B = _mm_and_ps(t1B,obc_mask1B);
-
- _mm_store_ps(dadx,dadx1);
+ _mm_add_ps(_mm_mul_ps(dlijB, t1B),
+ _mm_add_ps(t2B, t3B)));
+
+
+ dadx2 = _mm_and_ps(t1, obc_mask1);
+ dadx2B = _mm_and_ps(t1B, obc_mask1B);
+
+ _mm_store_ps(dadx, dadx1);
dadx += 4;
- _mm_store_ps(dadx,dadx2);
+ _mm_store_ps(dadx, dadx2);
dadx += 4;
- _mm_store_ps(dadx,dadx1B);
+ _mm_store_ps(dadx, dadx1B);
dadx += 4;
- _mm_store_ps(dadx,dadx2B);
+ _mm_store_ps(dadx, dadx2B);
dadx += 4;
-
+
} /* end normal inner loop */
-
- for(;k<nj1-offset;k+=4)
- {
- jnrA = jjnr[k];
- jnrB = jjnr[k+1];
- jnrC = jjnr[k+2];
- jnrD = jjnr[k+3];
-
- j3A = 3*jnrA;
- j3B = 3*jnrB;
- j3C = 3*jnrC;
- j3D = 3*jnrD;
-
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A,x+j3B,x+j3C,x+j3D,jx,jy,jz);
- GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,gb_radius+jnrC,gb_radius+jnrD,raj);
- GMX_MM_LOAD_4VALUES_PS(obc_param+jnrA,obc_param+jnrB,obc_param+jnrC,obc_param+jnrD,sk_aj);
-
+
+ for (; k < nj1-offset; k += 4)
+ {
+ jnrA = jjnr[k];
+ jnrB = jjnr[k+1];
+ jnrC = jjnr[k+2];
+ jnrD = jjnr[k+3];
+
+ j3A = 3*jnrA;
+ j3B = 3*jnrB;
+ j3C = 3*jnrC;
+ j3D = 3*jnrD;
+
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A, x+j3B, x+j3C, x+j3D, jx, jy, jz);
+ GMX_MM_LOAD_4VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, gb_radius+jnrC, gb_radius+jnrD, raj);
+ GMX_MM_LOAD_4VALUES_PS(obc_param+jnrA, obc_param+jnrB, obc_param+jnrC, obc_param+jnrD, sk_aj);
+
dx = _mm_sub_ps(ix, jx);
- dy = _mm_sub_ps(iy, jy);
- dz = _mm_sub_ps(iz, jz);
-
- rsq = gmx_mm_calc_rsq_ps(dx,dy,dz);
-
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+
+ rsq = gmx_mm_calc_rsq_ps(dx, dy, dz);
+
rinv = gmx_mm_invsqrt_ps(rsq);
- r = _mm_mul_ps(rsq,rinv);
-
- /* Compute raj_inv aj1-4 */
+ r = _mm_mul_ps(rsq, rinv);
+
+ /* Compute raj_inv aj1-4 */
raj_inv = gmx_mm_inv_ps(raj);
-
+
/* Evaluate influence of atom aj -> ai */
- t1 = _mm_add_ps(r,sk_aj);
+ t1 = _mm_add_ps(r, sk_aj);
obc_mask1 = _mm_cmplt_ps(rai, t1);
-
- if(_mm_movemask_ps(obc_mask1))
+
+ if (_mm_movemask_ps(obc_mask1))
{
/* If any of the elements has rai<dr+sk, this is executed */
- t2 = _mm_sub_ps(r,sk_aj);
- t3 = _mm_sub_ps(sk_aj,r);
-
+ t2 = _mm_sub_ps(r, sk_aj);
+ t3 = _mm_sub_ps(sk_aj, r);
+
obc_mask2 = _mm_cmplt_ps(rai, t2);
obc_mask3 = _mm_cmplt_ps(rai, t3);
-
+
uij = gmx_mm_inv_ps(t1);
- lij = _mm_or_ps( _mm_and_ps(obc_mask2,gmx_mm_inv_ps(t2)),
- _mm_andnot_ps(obc_mask2,rai_inv));
- dlij = _mm_and_ps(one,obc_mask2);
+ lij = _mm_or_ps( _mm_and_ps(obc_mask2, gmx_mm_inv_ps(t2)),
+ _mm_andnot_ps(obc_mask2, rai_inv));
+ dlij = _mm_and_ps(one, obc_mask2);
uij2 = _mm_mul_ps(uij, uij);
- uij3 = _mm_mul_ps(uij2,uij);
+ uij3 = _mm_mul_ps(uij2, uij);
lij2 = _mm_mul_ps(lij, lij);
- lij3 = _mm_mul_ps(lij2,lij);
- diff2 = _mm_sub_ps(uij2,lij2);
+ lij3 = _mm_mul_ps(lij2, lij);
+ diff2 = _mm_sub_ps(uij2, lij2);
lij_inv = gmx_mm_invsqrt_ps(lij2);
- sk2_aj = _mm_mul_ps(sk_aj,sk_aj);
- sk2_rinv = _mm_mul_ps(sk2_aj,rinv);
- prod = _mm_mul_ps(onefourth,sk2_rinv);
- logterm = gmx_mm_log_ps(_mm_mul_ps(uij,lij_inv));
- t1 = _mm_sub_ps(lij,uij);
+ sk2_aj = _mm_mul_ps(sk_aj, sk_aj);
+ sk2_rinv = _mm_mul_ps(sk2_aj, rinv);
+ prod = _mm_mul_ps(onefourth, sk2_rinv);
+ logterm = gmx_mm_log_ps(_mm_mul_ps(uij, lij_inv));
+ t1 = _mm_sub_ps(lij, uij);
t2 = _mm_mul_ps(diff2,
- _mm_sub_ps(_mm_mul_ps(onefourth,r),
+ _mm_sub_ps(_mm_mul_ps(onefourth, r),
prod));
- t3 = _mm_mul_ps(half,_mm_mul_ps(rinv,logterm));
- t1 = _mm_add_ps(t1,_mm_add_ps(t2,t3));
- t4 = _mm_mul_ps(two,_mm_sub_ps(rai_inv,lij));
- t4 = _mm_and_ps(t4,obc_mask3);
- t1 = _mm_mul_ps(half,_mm_add_ps(t1,t4));
- sum_ai = _mm_add_ps(sum_ai,_mm_and_ps(t1,obc_mask1));
- t1 = _mm_add_ps(_mm_mul_ps(half,lij2),
- _mm_mul_ps(prod,lij3));
+ t3 = _mm_mul_ps(half, _mm_mul_ps(rinv, logterm));
+ t1 = _mm_add_ps(t1, _mm_add_ps(t2, t3));
+ t4 = _mm_mul_ps(two, _mm_sub_ps(rai_inv, lij));
+ t4 = _mm_and_ps(t4, obc_mask3);
+ t1 = _mm_mul_ps(half, _mm_add_ps(t1, t4));
+ sum_ai = _mm_add_ps(sum_ai, _mm_and_ps(t1, obc_mask1));
+ t1 = _mm_add_ps(_mm_mul_ps(half, lij2),
+ _mm_mul_ps(prod, lij3));
t1 = _mm_sub_ps(t1,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lij,rinv),
- _mm_mul_ps(lij3,r))));
+ _mm_add_ps(_mm_mul_ps(lij, rinv),
+ _mm_mul_ps(lij3, r))));
t2 = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uij,rinv),
- _mm_mul_ps(uij3,r)));
+ _mm_add_ps(_mm_mul_ps(uij, rinv),
+ _mm_mul_ps(uij3, r)));
t2 = _mm_sub_ps(t2,
- _mm_add_ps(_mm_mul_ps(half,uij2),
- _mm_mul_ps(prod,uij3)));
- t3 = _mm_mul_ps(_mm_mul_ps(onefourth,logterm),
- _mm_mul_ps(rinv,rinv));
+ _mm_add_ps(_mm_mul_ps(half, uij2),
+ _mm_mul_ps(prod, uij3)));
+ t3 = _mm_mul_ps(_mm_mul_ps(onefourth, logterm),
+ _mm_mul_ps(rinv, rinv));
t3 = _mm_sub_ps(t3,
- _mm_mul_ps(_mm_mul_ps(diff2,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinv,rinv))));
+ _mm_mul_ps(sk2_rinv, rinv))));
t1 = _mm_mul_ps(rinv,
- _mm_add_ps(_mm_mul_ps(dlij,t1),
- _mm_add_ps(t2,t3)));
-
- dadx1 = _mm_and_ps(t1,obc_mask1);
+ _mm_add_ps(_mm_mul_ps(dlij, t1),
+ _mm_add_ps(t2, t3)));
+
+ dadx1 = _mm_and_ps(t1, obc_mask1);
}
- else
+ else
{
dadx1 = _mm_setzero_ps();
}
-
+
/* Evaluate influence of atom ai -> aj */
- t1 = _mm_add_ps(r,sk_ai);
+ t1 = _mm_add_ps(r, sk_ai);
obc_mask1 = _mm_cmplt_ps(raj, t1);
-
- if(_mm_movemask_ps(obc_mask1))
+
+ if (_mm_movemask_ps(obc_mask1))
{
- t2 = _mm_sub_ps(r,sk_ai);
- t3 = _mm_sub_ps(sk_ai,r);
+ t2 = _mm_sub_ps(r, sk_ai);
+ t3 = _mm_sub_ps(sk_ai, r);
obc_mask2 = _mm_cmplt_ps(raj, t2);
obc_mask3 = _mm_cmplt_ps(raj, t3);
-
+
uij = gmx_mm_inv_ps(t1);
- lij = _mm_or_ps( _mm_and_ps(obc_mask2,gmx_mm_inv_ps(t2)),
- _mm_andnot_ps(obc_mask2,raj_inv));
- dlij = _mm_and_ps(one,obc_mask2);
+ lij = _mm_or_ps( _mm_and_ps(obc_mask2, gmx_mm_inv_ps(t2)),
+ _mm_andnot_ps(obc_mask2, raj_inv));
+ dlij = _mm_and_ps(one, obc_mask2);
uij2 = _mm_mul_ps(uij, uij);
- uij3 = _mm_mul_ps(uij2,uij);
+ uij3 = _mm_mul_ps(uij2, uij);
lij2 = _mm_mul_ps(lij, lij);
- lij3 = _mm_mul_ps(lij2,lij);
- diff2 = _mm_sub_ps(uij2,lij2);
+ lij3 = _mm_mul_ps(lij2, lij);
+ diff2 = _mm_sub_ps(uij2, lij2);
lij_inv = gmx_mm_invsqrt_ps(lij2);
- sk2_rinv = _mm_mul_ps(sk2_ai,rinv);
- prod = _mm_mul_ps(onefourth,sk2_rinv);
- logterm = gmx_mm_log_ps(_mm_mul_ps(uij,lij_inv));
- t1 = _mm_sub_ps(lij,uij);
+ sk2_rinv = _mm_mul_ps(sk2_ai, rinv);
+ prod = _mm_mul_ps(onefourth, sk2_rinv);
+ logterm = gmx_mm_log_ps(_mm_mul_ps(uij, lij_inv));
+ t1 = _mm_sub_ps(lij, uij);
t2 = _mm_mul_ps(diff2,
- _mm_sub_ps(_mm_mul_ps(onefourth,r),
+ _mm_sub_ps(_mm_mul_ps(onefourth, r),
prod));
- t3 = _mm_mul_ps(half,_mm_mul_ps(rinv,logterm));
- t1 = _mm_add_ps(t1,_mm_add_ps(t2,t3));
- t4 = _mm_mul_ps(two,_mm_sub_ps(raj_inv,lij));
- t4 = _mm_and_ps(t4,obc_mask3);
- t1 = _mm_mul_ps(half,_mm_add_ps(t1,t4));
-
- GMX_MM_INCREMENT_4VALUES_PS(work+jnrA,work+jnrB,work+jnrC,work+jnrD,_mm_and_ps(t1,obc_mask1));
-
- t1 = _mm_add_ps(_mm_mul_ps(half,lij2),
- _mm_mul_ps(prod,lij3));
+ t3 = _mm_mul_ps(half, _mm_mul_ps(rinv, logterm));
+ t1 = _mm_add_ps(t1, _mm_add_ps(t2, t3));
+ t4 = _mm_mul_ps(two, _mm_sub_ps(raj_inv, lij));
+ t4 = _mm_and_ps(t4, obc_mask3);
+ t1 = _mm_mul_ps(half, _mm_add_ps(t1, t4));
+
+ GMX_MM_INCREMENT_4VALUES_PS(work+jnrA, work+jnrB, work+jnrC, work+jnrD, _mm_and_ps(t1, obc_mask1));
+
+ t1 = _mm_add_ps(_mm_mul_ps(half, lij2),
+ _mm_mul_ps(prod, lij3));
t1 = _mm_sub_ps(t1,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lij,rinv),
- _mm_mul_ps(lij3,r))));
+ _mm_add_ps(_mm_mul_ps(lij, rinv),
+ _mm_mul_ps(lij3, r))));
t2 = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uij,rinv),
- _mm_mul_ps(uij3,r)));
+ _mm_add_ps(_mm_mul_ps(uij, rinv),
+ _mm_mul_ps(uij3, r)));
t2 = _mm_sub_ps(t2,
- _mm_add_ps(_mm_mul_ps(half,uij2),
- _mm_mul_ps(prod,uij3)));
- t3 = _mm_mul_ps(_mm_mul_ps(onefourth,logterm),
- _mm_mul_ps(rinv,rinv));
+ _mm_add_ps(_mm_mul_ps(half, uij2),
+ _mm_mul_ps(prod, uij3)));
+ t3 = _mm_mul_ps(_mm_mul_ps(onefourth, logterm),
+ _mm_mul_ps(rinv, rinv));
t3 = _mm_sub_ps(t3,
- _mm_mul_ps(_mm_mul_ps(diff2,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinv,rinv))));
+ _mm_mul_ps(sk2_rinv, rinv))));
t1 = _mm_mul_ps(rinv,
- _mm_add_ps(_mm_mul_ps(dlij,t1),
- _mm_add_ps(t2,t3)));
- dadx2 = _mm_and_ps(t1,obc_mask1);
+ _mm_add_ps(_mm_mul_ps(dlij, t1),
+ _mm_add_ps(t2, t3)));
+ dadx2 = _mm_and_ps(t1, obc_mask1);
}
else
{
dadx2 = _mm_setzero_ps();
}
-
- _mm_store_ps(dadx,dadx1);
+
+ _mm_store_ps(dadx, dadx1);
+ dadx += 4;
+ _mm_store_ps(dadx, dadx2);
dadx += 4;
- _mm_store_ps(dadx,dadx2);
- dadx += 4;
} /* end normal inner loop */
-
- if(offset!=0)
+
+ if (offset != 0)
{
- if(offset==1)
+ if (offset == 1)
{
- jnrA = jjnr[k];
- j3A = 3*jnrA;
- GMX_MM_LOAD_1RVEC_1POINTER_PS(x+j3A,jx,jy,jz);
- GMX_MM_LOAD_1VALUE_PS(gb_radius+jnrA,raj);
- GMX_MM_LOAD_1VALUE_PS(obc_param+jnrA,sk_aj);
+ jnrA = jjnr[k];
+ j3A = 3*jnrA;
+ GMX_MM_LOAD_1RVEC_1POINTER_PS(x+j3A, jx, jy, jz);
+ GMX_MM_LOAD_1VALUE_PS(gb_radius+jnrA, raj);
+ GMX_MM_LOAD_1VALUE_PS(obc_param+jnrA, sk_aj);
mask = mask1;
- }
- else if(offset==2)
+ }
+ else if (offset == 2)
{
- jnrA = jjnr[k];
+ jnrA = jjnr[k];
jnrB = jjnr[k+1];
- j3A = 3*jnrA;
+ j3A = 3*jnrA;
j3B = 3*jnrB;
- GMX_MM_LOAD_1RVEC_2POINTERS_PS(x+j3A,x+j3B,jx,jy,jz);
- GMX_MM_LOAD_2VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,raj);
- GMX_MM_LOAD_2VALUES_PS(obc_param+jnrA,obc_param+jnrB,sk_aj);
+ GMX_MM_LOAD_1RVEC_2POINTERS_PS(x+j3A, x+j3B, jx, jy, jz);
+ GMX_MM_LOAD_2VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, raj);
+ GMX_MM_LOAD_2VALUES_PS(obc_param+jnrA, obc_param+jnrB, sk_aj);
mask = mask2;
}
else
{
- /* offset must be 3 */
- jnrA = jjnr[k];
+ /* offset must be 3 */
+ jnrA = jjnr[k];
jnrB = jjnr[k+1];
jnrC = jjnr[k+2];
- j3A = 3*jnrA;
+ j3A = 3*jnrA;
j3B = 3*jnrB;
j3C = 3*jnrC;
- GMX_MM_LOAD_1RVEC_3POINTERS_PS(x+j3A,x+j3B,x+j3C,jx,jy,jz);
- GMX_MM_LOAD_3VALUES_PS(gb_radius+jnrA,gb_radius+jnrB,gb_radius+jnrC,raj);
- GMX_MM_LOAD_3VALUES_PS(obc_param+jnrA,obc_param+jnrB,obc_param+jnrC,sk_aj);
+ GMX_MM_LOAD_1RVEC_3POINTERS_PS(x+j3A, x+j3B, x+j3C, jx, jy, jz);
+ GMX_MM_LOAD_3VALUES_PS(gb_radius+jnrA, gb_radius+jnrB, gb_radius+jnrC, raj);
+ GMX_MM_LOAD_3VALUES_PS(obc_param+jnrA, obc_param+jnrB, obc_param+jnrC, sk_aj);
mask = mask3;
}
dx = _mm_sub_ps(ix, jx);
- dy = _mm_sub_ps(iy, jy);
- dz = _mm_sub_ps(iz, jz);
-
- rsq = gmx_mm_calc_rsq_ps(dx,dy,dz);
-
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+
+ rsq = gmx_mm_calc_rsq_ps(dx, dy, dz);
+
rinv = gmx_mm_invsqrt_ps(rsq);
- r = _mm_mul_ps(rsq,rinv);
-
- /* Compute raj_inv aj1-4 */
+ r = _mm_mul_ps(rsq, rinv);
+
+ /* Compute raj_inv aj1-4 */
raj_inv = gmx_mm_inv_ps(raj);
-
+
/* Evaluate influence of atom aj -> ai */
- t1 = _mm_add_ps(r,sk_aj);
+ t1 = _mm_add_ps(r, sk_aj);
obc_mask1 = _mm_cmplt_ps(rai, t1);
- obc_mask1 = _mm_and_ps(obc_mask1,mask);
+ obc_mask1 = _mm_and_ps(obc_mask1, mask);
- if(_mm_movemask_ps(obc_mask1))
+ if (_mm_movemask_ps(obc_mask1))
{
- t2 = _mm_sub_ps(r,sk_aj);
- t3 = _mm_sub_ps(sk_aj,r);
+ t2 = _mm_sub_ps(r, sk_aj);
+ t3 = _mm_sub_ps(sk_aj, r);
obc_mask2 = _mm_cmplt_ps(rai, t2);
obc_mask3 = _mm_cmplt_ps(rai, t3);
-
+
uij = gmx_mm_inv_ps(t1);
- lij = _mm_or_ps( _mm_and_ps(obc_mask2,gmx_mm_inv_ps(t2)),
- _mm_andnot_ps(obc_mask2,rai_inv));
- dlij = _mm_and_ps(one,obc_mask2);
- uij2 = _mm_mul_ps(uij, uij);
- uij3 = _mm_mul_ps(uij2,uij);
- lij2 = _mm_mul_ps(lij, lij);
- lij3 = _mm_mul_ps(lij2,lij);
- diff2 = _mm_sub_ps(uij2,lij2);
- lij_inv = gmx_mm_invsqrt_ps(lij2);
- sk2_aj = _mm_mul_ps(sk_aj,sk_aj);
- sk2_rinv = _mm_mul_ps(sk2_aj,rinv);
- prod = _mm_mul_ps(onefourth,sk2_rinv);
- logterm = gmx_mm_log_ps(_mm_mul_ps(uij,lij_inv));
- t1 = _mm_sub_ps(lij,uij);
- t2 = _mm_mul_ps(diff2,
- _mm_sub_ps(_mm_mul_ps(onefourth,r),
- prod));
- t3 = _mm_mul_ps(half,_mm_mul_ps(rinv,logterm));
- t1 = _mm_add_ps(t1,_mm_add_ps(t2,t3));
- t4 = _mm_mul_ps(two,_mm_sub_ps(rai_inv,lij));
- t4 = _mm_and_ps(t4,obc_mask3);
- t1 = _mm_mul_ps(half,_mm_add_ps(t1,t4));
- sum_ai = _mm_add_ps(sum_ai,_mm_and_ps(t1,obc_mask1));
- t1 = _mm_add_ps(_mm_mul_ps(half,lij2),
- _mm_mul_ps(prod,lij3));
+ lij = _mm_or_ps( _mm_and_ps(obc_mask2, gmx_mm_inv_ps(t2)),
+ _mm_andnot_ps(obc_mask2, rai_inv));
+ dlij = _mm_and_ps(one, obc_mask2);
+ uij2 = _mm_mul_ps(uij, uij);
+ uij3 = _mm_mul_ps(uij2, uij);
+ lij2 = _mm_mul_ps(lij, lij);
+ lij3 = _mm_mul_ps(lij2, lij);
+ diff2 = _mm_sub_ps(uij2, lij2);
+ lij_inv = gmx_mm_invsqrt_ps(lij2);
+ sk2_aj = _mm_mul_ps(sk_aj, sk_aj);
+ sk2_rinv = _mm_mul_ps(sk2_aj, rinv);
+ prod = _mm_mul_ps(onefourth, sk2_rinv);
+ logterm = gmx_mm_log_ps(_mm_mul_ps(uij, lij_inv));
+ t1 = _mm_sub_ps(lij, uij);
+ t2 = _mm_mul_ps(diff2,
+ _mm_sub_ps(_mm_mul_ps(onefourth, r),
+ prod));
+ t3 = _mm_mul_ps(half, _mm_mul_ps(rinv, logterm));
+ t1 = _mm_add_ps(t1, _mm_add_ps(t2, t3));
+ t4 = _mm_mul_ps(two, _mm_sub_ps(rai_inv, lij));
+ t4 = _mm_and_ps(t4, obc_mask3);
+ t1 = _mm_mul_ps(half, _mm_add_ps(t1, t4));
+ sum_ai = _mm_add_ps(sum_ai, _mm_and_ps(t1, obc_mask1));
+ t1 = _mm_add_ps(_mm_mul_ps(half, lij2),
+ _mm_mul_ps(prod, lij3));
t1 = _mm_sub_ps(t1,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lij,rinv),
- _mm_mul_ps(lij3,r))));
+ _mm_add_ps(_mm_mul_ps(lij, rinv),
+ _mm_mul_ps(lij3, r))));
t2 = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uij,rinv),
- _mm_mul_ps(uij3,r)));
+ _mm_add_ps(_mm_mul_ps(uij, rinv),
+ _mm_mul_ps(uij3, r)));
t2 = _mm_sub_ps(t2,
- _mm_add_ps(_mm_mul_ps(half,uij2),
- _mm_mul_ps(prod,uij3)));
- t3 = _mm_mul_ps(_mm_mul_ps(onefourth,logterm),
- _mm_mul_ps(rinv,rinv));
+ _mm_add_ps(_mm_mul_ps(half, uij2),
+ _mm_mul_ps(prod, uij3)));
+ t3 = _mm_mul_ps(_mm_mul_ps(onefourth, logterm),
+ _mm_mul_ps(rinv, rinv));
t3 = _mm_sub_ps(t3,
- _mm_mul_ps(_mm_mul_ps(diff2,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinv,rinv))));
+ _mm_mul_ps(sk2_rinv, rinv))));
t1 = _mm_mul_ps(rinv,
- _mm_add_ps(_mm_mul_ps(dlij,t1),
- _mm_add_ps(t2,t3)));
- dadx1 = _mm_and_ps(t1,obc_mask1);
+ _mm_add_ps(_mm_mul_ps(dlij, t1),
+ _mm_add_ps(t2, t3)));
+ dadx1 = _mm_and_ps(t1, obc_mask1);
}
else
{
dadx1 = _mm_setzero_ps();
}
- /* Evaluate influence of atom ai -> aj */
- t1 = _mm_add_ps(r,sk_ai);
+ /* Evaluate influence of atom ai -> aj */
+ t1 = _mm_add_ps(r, sk_ai);
obc_mask1 = _mm_cmplt_ps(raj, t1);
- obc_mask1 = _mm_and_ps(obc_mask1,mask);
-
- if(_mm_movemask_ps(obc_mask1))
+ obc_mask1 = _mm_and_ps(obc_mask1, mask);
+
+ if (_mm_movemask_ps(obc_mask1))
{
- t2 = _mm_sub_ps(r,sk_ai);
- t3 = _mm_sub_ps(sk_ai,r);
+ t2 = _mm_sub_ps(r, sk_ai);
+ t3 = _mm_sub_ps(sk_ai, r);
obc_mask2 = _mm_cmplt_ps(raj, t2);
obc_mask3 = _mm_cmplt_ps(raj, t3);
-
+
uij = gmx_mm_inv_ps(t1);
- lij = _mm_or_ps(_mm_and_ps(obc_mask2,gmx_mm_inv_ps(t2)),
- _mm_andnot_ps(obc_mask2,raj_inv));
- dlij = _mm_and_ps(one,obc_mask2);
+ lij = _mm_or_ps(_mm_and_ps(obc_mask2, gmx_mm_inv_ps(t2)),
+ _mm_andnot_ps(obc_mask2, raj_inv));
+ dlij = _mm_and_ps(one, obc_mask2);
uij2 = _mm_mul_ps(uij, uij);
- uij3 = _mm_mul_ps(uij2,uij);
+ uij3 = _mm_mul_ps(uij2, uij);
lij2 = _mm_mul_ps(lij, lij);
- lij3 = _mm_mul_ps(lij2,lij);
- diff2 = _mm_sub_ps(uij2,lij2);
+ lij3 = _mm_mul_ps(lij2, lij);
+ diff2 = _mm_sub_ps(uij2, lij2);
lij_inv = gmx_mm_invsqrt_ps(lij2);
- sk2_rinv = _mm_mul_ps(sk2_ai,rinv);
- prod = _mm_mul_ps(onefourth,sk2_rinv);
- logterm = gmx_mm_log_ps(_mm_mul_ps(uij,lij_inv));
- t1 = _mm_sub_ps(lij,uij);
+ sk2_rinv = _mm_mul_ps(sk2_ai, rinv);
+ prod = _mm_mul_ps(onefourth, sk2_rinv);
+ logterm = gmx_mm_log_ps(_mm_mul_ps(uij, lij_inv));
+ t1 = _mm_sub_ps(lij, uij);
t2 = _mm_mul_ps(diff2,
- _mm_sub_ps(_mm_mul_ps(onefourth,r),
+ _mm_sub_ps(_mm_mul_ps(onefourth, r),
prod));
- t3 = _mm_mul_ps(half,_mm_mul_ps(rinv,logterm));
- t1 = _mm_add_ps(t1,_mm_add_ps(t2,t3));
- t4 = _mm_mul_ps(two,_mm_sub_ps(raj_inv,lij));
- t4 = _mm_and_ps(t4,obc_mask3);
- t1 = _mm_mul_ps(half,_mm_add_ps(t1,t4));
-
- tmp = _mm_and_ps(t1,obc_mask1);
-
- t1 = _mm_add_ps(_mm_mul_ps(half,lij2),
- _mm_mul_ps(prod,lij3));
+ t3 = _mm_mul_ps(half, _mm_mul_ps(rinv, logterm));
+ t1 = _mm_add_ps(t1, _mm_add_ps(t2, t3));
+ t4 = _mm_mul_ps(two, _mm_sub_ps(raj_inv, lij));
+ t4 = _mm_and_ps(t4, obc_mask3);
+ t1 = _mm_mul_ps(half, _mm_add_ps(t1, t4));
+
+ tmp = _mm_and_ps(t1, obc_mask1);
+
+ t1 = _mm_add_ps(_mm_mul_ps(half, lij2),
+ _mm_mul_ps(prod, lij3));
t1 = _mm_sub_ps(t1,
_mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(lij,rinv),
- _mm_mul_ps(lij3,r))));
+ _mm_add_ps(_mm_mul_ps(lij, rinv),
+ _mm_mul_ps(lij3, r))));
t2 = _mm_mul_ps(onefourth,
- _mm_add_ps(_mm_mul_ps(uij,rinv),
- _mm_mul_ps(uij3,r)));
+ _mm_add_ps(_mm_mul_ps(uij, rinv),
+ _mm_mul_ps(uij3, r)));
t2 = _mm_sub_ps(t2,
- _mm_add_ps(_mm_mul_ps(half,uij2),
- _mm_mul_ps(prod,uij3)));
- t3 = _mm_mul_ps(_mm_mul_ps(onefourth,logterm),
- _mm_mul_ps(rinv,rinv));
+ _mm_add_ps(_mm_mul_ps(half, uij2),
+ _mm_mul_ps(prod, uij3)));
+ t3 = _mm_mul_ps(_mm_mul_ps(onefourth, logterm),
+ _mm_mul_ps(rinv, rinv));
t3 = _mm_sub_ps(t3,
- _mm_mul_ps(_mm_mul_ps(diff2,oneeighth),
+ _mm_mul_ps(_mm_mul_ps(diff2, oneeighth),
_mm_add_ps(one,
- _mm_mul_ps(sk2_rinv,rinv))));
+ _mm_mul_ps(sk2_rinv, rinv))));
t1 = _mm_mul_ps(rinv,
- _mm_add_ps(_mm_mul_ps(dlij,t1),
- _mm_add_ps(t2,t3)));
- dadx2 = _mm_and_ps(t1,obc_mask1);
+ _mm_add_ps(_mm_mul_ps(dlij, t1),
+ _mm_add_ps(t2, t3)));
+ dadx2 = _mm_and_ps(t1, obc_mask1);
}
else
{
dadx2 = _mm_setzero_ps();
tmp = _mm_setzero_ps();
}
-
- _mm_store_ps(dadx,dadx1);
+
+ _mm_store_ps(dadx, dadx1);
dadx += 4;
- _mm_store_ps(dadx,dadx2);
+ _mm_store_ps(dadx, dadx2);
dadx += 4;
-
- if(offset==1)
+
+ if (offset == 1)
{
- GMX_MM_INCREMENT_1VALUE_PS(work+jnrA,tmp);
- }
- else if(offset==2)
+ GMX_MM_INCREMENT_1VALUE_PS(work+jnrA, tmp);
+ }
+ else if (offset == 2)
{
- GMX_MM_INCREMENT_2VALUES_PS(work+jnrA,work+jnrB,tmp);
+ GMX_MM_INCREMENT_2VALUES_PS(work+jnrA, work+jnrB, tmp);
}
else
{
/* offset must be 3 */
- GMX_MM_INCREMENT_3VALUES_PS(work+jnrA,work+jnrB,work+jnrC,tmp);
+ GMX_MM_INCREMENT_3VALUES_PS(work+jnrA, work+jnrB, work+jnrC, tmp);
}
-
+
}
- GMX_MM_UPDATE_1POT_PS(sum_ai,work+ii);
-
- }
-
- /* Parallel summations */
- if(PARTDECOMP(cr))
- {
- gmx_sum(natoms, work, cr);
- }
- else if(DOMAINDECOMP(cr))
- {
- dd_atom_sum_real(cr->dd, work);
- }
-
- if(gb_algorithm==egbHCT)
+ GMX_MM_UPDATE_1POT_PS(sum_ai, work+ii);
+
+ }
+
+ /* Parallel summations */
+ if (DOMAINDECOMP(cr))
+ {
+ dd_atom_sum_real(cr->dd, work);
+ }
+
+ if (gb_algorithm == egbHCT)
{
/* HCT */
- for(i=0;i<fr->natoms_force;i++) /* PELA born->nr */
+ for (i = 0; i < fr->natoms_force; i++) /* PELA born->nr */
{
- if(born->use[i] != 0)
+ if (born->use[i] != 0)
{
- rr = top->atomtypes.gb_radius[md->typeA[i]]-doffset;
+ rr = top->atomtypes.gb_radius[md->typeA[i]]-doffset;
sum = 1.0/rr - work[i];
min_rad = rr + doffset;
- rad = 1.0/sum;
-
+ rad = 1.0/sum;
+
born->bRad[i] = rad > min_rad ? rad : min_rad;
fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
}
}
-
+
/* Extra communication required for DD */
- if(DOMAINDECOMP(cr))
+ if (DOMAINDECOMP(cr))
{
dd_atom_spread_real(cr->dd, born->bRad);
dd_atom_spread_real(cr->dd, fr->invsqrta);
else
{
/* OBC */
- for(i=0;i<fr->natoms_force;i++) /* PELA born->nr */
+ for (i = 0; i < fr->natoms_force; i++) /* PELA born->nr */
{
- if(born->use[i] != 0)
+ if (born->use[i] != 0)
{
rr = top->atomtypes.gb_radius[md->typeA[i]];
rr_inv2 = 1.0/rr;
- rr = rr-doffset;
+ rr = rr-doffset;
rr_inv = 1.0/rr;
sum = rr * work[i];
sum2 = sum * sum;
sum3 = sum2 * sum;
-
- tsum = tanh(born->obc_alpha*sum-born->obc_beta*sum2+born->obc_gamma*sum3);
+
+ tsum = tanh(born->obc_alpha*sum-born->obc_beta*sum2+born->obc_gamma*sum3);
born->bRad[i] = rr_inv - tsum*rr_inv2;
born->bRad[i] = 1.0 / born->bRad[i];
-
- fr->invsqrta[i]=gmx_invsqrt(born->bRad[i]);
-
- tchain = rr * (born->obc_alpha-2*born->obc_beta*sum+3*born->obc_gamma*sum2);
+
+ fr->invsqrta[i] = gmx_invsqrt(born->bRad[i]);
+
+ tchain = rr * (born->obc_alpha-2*born->obc_beta*sum+3*born->obc_gamma*sum2);
born->drobc[i] = (1.0-tsum*tsum)*tchain*rr_inv2;
}
}
/* Extra (local) communication required for DD */
- if(DOMAINDECOMP(cr))
+ if (DOMAINDECOMP(cr))
{
dd_atom_spread_real(cr->dd, born->bRad);
dd_atom_spread_real(cr->dd, fr->invsqrta);
}
}
-
-
- return 0;
+
+
+ return 0;
}
-float calc_gb_chainrule_sse2_single(int natoms, t_nblist *nl, float *dadx, float *dvda,
+float calc_gb_chainrule_sse2_single(int natoms, t_nblist *nl, float *dadx, float *dvda,
float *x, float *f, float *fshift, float *shiftvec,
- int gb_algorithm, gmx_genborn_t *born, t_mdatoms *md)
+ int gb_algorithm, gmx_genborn_t *born, t_mdatoms *md)
{
- int i,k,n,ii,jnr,ii3,is3,nj0,nj1,offset,n0,n1;
- int jnrA,jnrB,jnrC,jnrD;
- int j3A,j3B,j3C,j3D;
- int jnrE,jnrF,jnrG,jnrH;
- int j3E,j3F,j3G,j3H;
- int * jjnr;
-
- float rbi,shX,shY,shZ;
- float *rb;
-
- __m128 ix,iy,iz;
- __m128 jx,jy,jz;
- __m128 jxB,jyB,jzB;
- __m128 fix,fiy,fiz;
- __m128 dx,dy,dz;
- __m128 tx,ty,tz;
- __m128 dxB,dyB,dzB;
- __m128 txB,tyB,tzB;
-
- __m128 rbai,rbaj,rbajB, f_gb, f_gb_ai,f_gbB,f_gb_aiB;
- __m128 xmm1,xmm2,xmm3;
-
- const __m128 two = _mm_set1_ps(2.0f);
-
- rb = born->work;
-
+ int i, k, n, ii, jnr, ii3, is3, nj0, nj1, offset, n0, n1;
+ int jnrA, jnrB, jnrC, jnrD;
+ int j3A, j3B, j3C, j3D;
+ int jnrE, jnrF, jnrG, jnrH;
+ int j3E, j3F, j3G, j3H;
+ int * jjnr;
+
+ float rbi, shX, shY, shZ;
+ float *rb;
+
+ __m128 ix, iy, iz;
+ __m128 jx, jy, jz;
+ __m128 jxB, jyB, jzB;
+ __m128 fix, fiy, fiz;
+ __m128 dx, dy, dz;
+ __m128 tx, ty, tz;
+ __m128 dxB, dyB, dzB;
+ __m128 txB, tyB, tzB;
+
+ __m128 rbai, rbaj, rbajB, f_gb, f_gb_ai, f_gbB, f_gb_aiB;
+ __m128 xmm1, xmm2, xmm3;
+
+ const __m128 two = _mm_set1_ps(2.0f);
+
+ rb = born->work;
+
jjnr = nl->jjnr;
-
- /* Loop to get the proper form for the Born radius term, sse style */
- offset=natoms%4;
-
- n0 = 0;
- n1 = natoms;
-
- if(gb_algorithm==egbSTILL)
- {
- for(i=n0;i<n1;i++)
- {
- rbi = born->bRad[i];
- rb[i] = (2 * rbi * rbi * dvda[i])/ONE_4PI_EPS0;
- }
- }
- else if(gb_algorithm==egbHCT)
- {
- for(i=n0;i<n1;i++)
- {
- rbi = born->bRad[i];
- rb[i] = rbi * rbi * dvda[i];
- }
- }
- else if(gb_algorithm==egbOBC)
- {
- for(i=n0;i<n1;i++)
- {
- rbi = born->bRad[i];
- rb[i] = rbi * rbi * born->drobc[i] * dvda[i];
- }
- }
-
+
+ /* Loop to get the proper form for the Born radius term, sse style */
+ offset = natoms%4;
+
+ n0 = 0;
+ n1 = natoms;
+
+ if (gb_algorithm == egbSTILL)
+ {
+ for (i = n0; i < n1; i++)
+ {
+ rbi = born->bRad[i];
+ rb[i] = (2 * rbi * rbi * dvda[i])/ONE_4PI_EPS0;
+ }
+ }
+ else if (gb_algorithm == egbHCT)
+ {
+ for (i = n0; i < n1; i++)
+ {
+ rbi = born->bRad[i];
+ rb[i] = rbi * rbi * dvda[i];
+ }
+ }
+ else if (gb_algorithm == egbOBC)
+ {
+ for (i = n0; i < n1; i++)
+ {
+ rbi = born->bRad[i];
+ rb[i] = rbi * rbi * born->drobc[i] * dvda[i];
+ }
+ }
+
jz = _mm_setzero_ps();
-
+
n = j3A = j3B = j3C = j3D = 0;
-
- for(i=0;i<nl->nri;i++)
- {
+
+ for (i = 0; i < nl->nri; i++)
+ {
ii = nl->iinr[i];
- ii3 = ii*3;
- is3 = 3*nl->shift[i];
- shX = shiftvec[is3];
+ ii3 = ii*3;
+ is3 = 3*nl->shift[i];
+ shX = shiftvec[is3];
shY = shiftvec[is3+1];
shZ = shiftvec[is3+2];
- nj0 = nl->jindex[i];
- nj1 = nl->jindex[i+1];
+ nj0 = nl->jindex[i];
+ nj1 = nl->jindex[i+1];
ix = _mm_set1_ps(shX+x[ii3+0]);
- iy = _mm_set1_ps(shY+x[ii3+1]);
- iz = _mm_set1_ps(shZ+x[ii3+2]);
-
- offset = (nj1-nj0)%4;
-
- rbai = _mm_load1_ps(rb+ii);
- fix = _mm_setzero_ps();
- fiy = _mm_setzero_ps();
- fiz = _mm_setzero_ps();
-
-
- for(k=nj0;k<nj1-offset;k+=4)
- {
- jnrA = jjnr[k];
- jnrB = jjnr[k+1];
- jnrC = jjnr[k+2];
- jnrD = jjnr[k+3];
-
- j3A = 3*jnrA;
- j3B = 3*jnrB;
- j3C = 3*jnrC;
- j3D = 3*jnrD;
-
- GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A,x+j3B,x+j3C,x+j3D,jx,jy,jz);
-
- dx = _mm_sub_ps(ix,jx);
- dy = _mm_sub_ps(iy,jy);
- dz = _mm_sub_ps(iz,jz);
-
- GMX_MM_LOAD_4VALUES_PS(rb+jnrA,rb+jnrB,rb+jnrC,rb+jnrD,rbaj);
-
- /* load chain rule terms for j1-4 */
- f_gb = _mm_load_ps(dadx);
- dadx += 4;
- f_gb_ai = _mm_load_ps(dadx);
- dadx += 4;
-
+ iy = _mm_set1_ps(shY+x[ii3+1]);
+ iz = _mm_set1_ps(shZ+x[ii3+2]);
+
+ offset = (nj1-nj0)%4;
+
+ rbai = _mm_load1_ps(rb+ii);
+ fix = _mm_setzero_ps();
+ fiy = _mm_setzero_ps();
+ fiz = _mm_setzero_ps();
+
+
+ for (k = nj0; k < nj1-offset; k += 4)
+ {
+ jnrA = jjnr[k];
+ jnrB = jjnr[k+1];
+ jnrC = jjnr[k+2];
+ jnrD = jjnr[k+3];
+
+ j3A = 3*jnrA;
+ j3B = 3*jnrB;
+ j3C = 3*jnrC;
+ j3D = 3*jnrD;
+
+ GMX_MM_LOAD_1RVEC_4POINTERS_PS(x+j3A, x+j3B, x+j3C, x+j3D, jx, jy, jz);
+
+ dx = _mm_sub_ps(ix, jx);
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+
+ GMX_MM_LOAD_4VALUES_PS(rb+jnrA, rb+jnrB, rb+jnrC, rb+jnrD, rbaj);
+
+ /* load chain rule terms for j1-4 */
+ f_gb = _mm_load_ps(dadx);
+ dadx += 4;
+ f_gb_ai = _mm_load_ps(dadx);
+ dadx += 4;
+
/* calculate scalar force */
- f_gb = _mm_mul_ps(f_gb,rbai);
- f_gb_ai = _mm_mul_ps(f_gb_ai,rbaj);
- f_gb = _mm_add_ps(f_gb,f_gb_ai);
-
- tx = _mm_mul_ps(f_gb,dx);
- ty = _mm_mul_ps(f_gb,dy);
- tz = _mm_mul_ps(f_gb,dz);
-
- fix = _mm_add_ps(fix,tx);
- fiy = _mm_add_ps(fiy,ty);
- fiz = _mm_add_ps(fiz,tz);
-
- GMX_MM_DECREMENT_1RVEC_4POINTERS_PS(f+j3A,f+j3B,f+j3C,f+j3D,tx,ty,tz);
- }
-
- /*deal with odd elements */
- if(offset!=0)
+ f_gb = _mm_mul_ps(f_gb, rbai);
+ f_gb_ai = _mm_mul_ps(f_gb_ai, rbaj);
+ f_gb = _mm_add_ps(f_gb, f_gb_ai);
+
+ tx = _mm_mul_ps(f_gb, dx);
+ ty = _mm_mul_ps(f_gb, dy);
+ tz = _mm_mul_ps(f_gb, dz);
+
+ fix = _mm_add_ps(fix, tx);
+ fiy = _mm_add_ps(fiy, ty);
+ fiz = _mm_add_ps(fiz, tz);
+
+ GMX_MM_DECREMENT_1RVEC_4POINTERS_PS(f+j3A, f+j3B, f+j3C, f+j3D, tx, ty, tz);
+ }
+
+ /*deal with odd elements */
+ if (offset != 0)
{
- if(offset==1)
+ if (offset == 1)
{
- jnrA = jjnr[k];
- j3A = 3*jnrA;
- GMX_MM_LOAD_1RVEC_1POINTER_PS(x+j3A,jx,jy,jz);
- GMX_MM_LOAD_1VALUE_PS(rb+jnrA,rbaj);
- }
- else if(offset==2)
+ jnrA = jjnr[k];
+ j3A = 3*jnrA;
+ GMX_MM_LOAD_1RVEC_1POINTER_PS(x+j3A, jx, jy, jz);
+ GMX_MM_LOAD_1VALUE_PS(rb+jnrA, rbaj);
+ }
+ else if (offset == 2)
{
- jnrA = jjnr[k];
+ jnrA = jjnr[k];
jnrB = jjnr[k+1];
- j3A = 3*jnrA;
+ j3A = 3*jnrA;
j3B = 3*jnrB;
- GMX_MM_LOAD_1RVEC_2POINTERS_PS(x+j3A,x+j3B,jx,jy,jz);
- GMX_MM_LOAD_2VALUES_PS(rb+jnrA,rb+jnrB,rbaj);
+ GMX_MM_LOAD_1RVEC_2POINTERS_PS(x+j3A, x+j3B, jx, jy, jz);
+ GMX_MM_LOAD_2VALUES_PS(rb+jnrA, rb+jnrB, rbaj);
}
else
{
- /* offset must be 3 */
- jnrA = jjnr[k];
+ /* offset must be 3 */
+ jnrA = jjnr[k];
jnrB = jjnr[k+1];
jnrC = jjnr[k+2];
- j3A = 3*jnrA;
+ j3A = 3*jnrA;
j3B = 3*jnrB;
j3C = 3*jnrC;
- GMX_MM_LOAD_1RVEC_3POINTERS_PS(x+j3A,x+j3B,x+j3C,jx,jy,jz);
- GMX_MM_LOAD_3VALUES_PS(rb+jnrA,rb+jnrB,rb+jnrC,rbaj);
+ GMX_MM_LOAD_1RVEC_3POINTERS_PS(x+j3A, x+j3B, x+j3C, jx, jy, jz);
+ GMX_MM_LOAD_3VALUES_PS(rb+jnrA, rb+jnrB, rb+jnrC, rbaj);
}
-
- dx = _mm_sub_ps(ix,jx);
- dy = _mm_sub_ps(iy,jy);
- dz = _mm_sub_ps(iz,jz);
-
+
+ dx = _mm_sub_ps(ix, jx);
+ dy = _mm_sub_ps(iy, jy);
+ dz = _mm_sub_ps(iz, jz);
+
/* load chain rule terms for j1-4 */
f_gb = _mm_load_ps(dadx);
- dadx += 4;
+ dadx += 4;
f_gb_ai = _mm_load_ps(dadx);
- dadx += 4;
-
+ dadx += 4;
+
/* calculate scalar force */
- f_gb = _mm_mul_ps(f_gb,rbai);
- f_gb_ai = _mm_mul_ps(f_gb_ai,rbaj);
- f_gb = _mm_add_ps(f_gb,f_gb_ai);
-
- tx = _mm_mul_ps(f_gb,dx);
- ty = _mm_mul_ps(f_gb,dy);
- tz = _mm_mul_ps(f_gb,dz);
-
- fix = _mm_add_ps(fix,tx);
- fiy = _mm_add_ps(fiy,ty);
- fiz = _mm_add_ps(fiz,tz);
-
- if(offset==1)
+ f_gb = _mm_mul_ps(f_gb, rbai);
+ f_gb_ai = _mm_mul_ps(f_gb_ai, rbaj);
+ f_gb = _mm_add_ps(f_gb, f_gb_ai);
+
+ tx = _mm_mul_ps(f_gb, dx);
+ ty = _mm_mul_ps(f_gb, dy);
+ tz = _mm_mul_ps(f_gb, dz);
+
+ fix = _mm_add_ps(fix, tx);
+ fiy = _mm_add_ps(fiy, ty);
+ fiz = _mm_add_ps(fiz, tz);
+
+ if (offset == 1)
{
- GMX_MM_DECREMENT_1RVEC_1POINTER_PS(f+j3A,tx,ty,tz);
- }
- else if(offset==2)
+ GMX_MM_DECREMENT_1RVEC_1POINTER_PS(f+j3A, tx, ty, tz);
+ }
+ else if (offset == 2)
{
- GMX_MM_DECREMENT_1RVEC_2POINTERS_PS(f+j3A,f+j3B,tx,ty,tz);
+ GMX_MM_DECREMENT_1RVEC_2POINTERS_PS(f+j3A, f+j3B, tx, ty, tz);
}
else
{
/* offset must be 3 */
- GMX_MM_DECREMENT_1RVEC_3POINTERS_PS(f+j3A,f+j3B,f+j3C,tx,ty,tz);
+ GMX_MM_DECREMENT_1RVEC_3POINTERS_PS(f+j3A, f+j3B, f+j3C, tx, ty, tz);
}
- }
-
- /* fix/fiy/fiz now contain four partial force terms, that all should be
- * added to the i particle forces and shift forces.
+ }
+
+ /* fix/fiy/fiz now contain four partial force terms, that all should be
+ * added to the i particle forces and shift forces.
*/
- gmx_mm_update_iforce_1atom_ps(&fix,&fiy,&fiz,f+ii3,fshift+is3);
- }
-
- return 0;
+ gmx_mm_update_iforce_1atom_ps(&fix, &fiy, &fiz, f+ii3, fshift+is3);
+ }
+
+ return 0;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff