src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_avx_128_fma_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     int              vdwjidx1A,vdwjidx1B;
  75     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  76     int              vdwjidx2A,vdwjidx2B;
  77     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  78     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  80     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  81     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  83     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  84     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  85     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  86     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128i          vfitab;
  96     __m128i          ifour       = _mm_set1_epi32(4);
  97     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
  98     real             *vftab;
  99     __m128d          dummy_mask,cutoff_mask;
 100     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 101     __m128d          one     = _mm_set1_pd(1.0);
 102     __m128d          two     = _mm_set1_pd(2.0);
 103     x                = xx[0];
 104     f                = ff[0];
 105
 106     nri              = nlist->nri;
 107     iinr             = nlist->iinr;
 108     jindex           = nlist->jindex;
 109     jjnr             = nlist->jjnr;
 110     shiftidx         = nlist->shift;
 111     gid              = nlist->gid;
 112     shiftvec         = fr->shift_vec[0];
 113     fshift           = fr->fshift[0];
 114     facel            = _mm_set1_pd(fr->epsfac);
 115     charge           = mdatoms->chargeA;
 116     krf              = _mm_set1_pd(fr->ic->k_rf);
 117     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 118     crf              = _mm_set1_pd(fr->ic->c_rf);
 119     nvdwtype         = fr->ntype;
 120     vdwparam         = fr->nbfp;
 121     vdwtype          = mdatoms->typeA;
 122
 123     vftab            = kernel_data->table_vdw->data;
 124     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 129     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 130     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 131     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 132
 133     jq0              = _mm_set1_pd(charge[inr+0]);
 134     jq1              = _mm_set1_pd(charge[inr+1]);
 135     jq2              = _mm_set1_pd(charge[inr+2]);
 136     vdwjidx0A        = 2*vdwtype[inr+0];
 137     qq00             = _mm_mul_pd(iq0,jq0);
 138     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 139     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 140     qq01             = _mm_mul_pd(iq0,jq1);
 141     qq02             = _mm_mul_pd(iq0,jq2);
 142     qq10             = _mm_mul_pd(iq1,jq0);
 143     qq11             = _mm_mul_pd(iq1,jq1);
 144     qq12             = _mm_mul_pd(iq1,jq2);
 145     qq20             = _mm_mul_pd(iq2,jq0);
 146     qq21             = _mm_mul_pd(iq2,jq1);
 147     qq22             = _mm_mul_pd(iq2,jq2);
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff_scalar   = fr->rcoulomb;
 151     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 152     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 153
 154     /* Avoid stupid compiler warnings */
 155     jnrA = jnrB = 0;
 156     j_coord_offsetA = 0;
 157     j_coord_offsetB = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     /* Start outer loop over neighborlists */
 163     for(iidx=0; iidx<nri; iidx++)
 164     {
 165         /* Load shift vector for this list */
 166         i_shift_offset   = DIM*shiftidx[iidx];
 167
 168         /* Load limits for loop over neighbors */
 169         j_index_start    = jindex[iidx];
 170         j_index_end      = jindex[iidx+1];
 171
 172         /* Get outer coordinate index */
 173         inr              = iinr[iidx];
 174         i_coord_offset   = DIM*inr;
 175
 176         /* Load i particle coords and add shift vector */
 177         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 178                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 179
 180         fix0             = _mm_setzero_pd();
 181         fiy0             = _mm_setzero_pd();
 182         fiz0             = _mm_setzero_pd();
 183         fix1             = _mm_setzero_pd();
 184         fiy1             = _mm_setzero_pd();
 185         fiz1             = _mm_setzero_pd();
 186         fix2             = _mm_setzero_pd();
 187         fiy2             = _mm_setzero_pd();
 188         fiz2             = _mm_setzero_pd();
 189
 190         /* Reset potential sums */
 191         velecsum         = _mm_setzero_pd();
 192         vvdwsum          = _mm_setzero_pd();
 193
 194         /* Start inner kernel loop */
 195         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 196         {
 197
 198             /* Get j neighbor index, and coordinate index */
 199             jnrA             = jjnr[jidx];
 200             jnrB             = jjnr[jidx+1];
 201             j_coord_offsetA  = DIM*jnrA;
 202             j_coord_offsetB  = DIM*jnrB;
 203
 204             /* load j atom coordinates */
 205             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 206                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 207
 208             /* Calculate displacement vector */
 209             dx00             = _mm_sub_pd(ix0,jx0);
 210             dy00             = _mm_sub_pd(iy0,jy0);
 211             dz00             = _mm_sub_pd(iz0,jz0);
 212             dx01             = _mm_sub_pd(ix0,jx1);
 213             dy01             = _mm_sub_pd(iy0,jy1);
 214             dz01             = _mm_sub_pd(iz0,jz1);
 215             dx02             = _mm_sub_pd(ix0,jx2);
 216             dy02             = _mm_sub_pd(iy0,jy2);
 217             dz02             = _mm_sub_pd(iz0,jz2);
 218             dx10             = _mm_sub_pd(ix1,jx0);
 219             dy10             = _mm_sub_pd(iy1,jy0);
 220             dz10             = _mm_sub_pd(iz1,jz0);
 221             dx11             = _mm_sub_pd(ix1,jx1);
 222             dy11             = _mm_sub_pd(iy1,jy1);
 223             dz11             = _mm_sub_pd(iz1,jz1);
 224             dx12             = _mm_sub_pd(ix1,jx2);
 225             dy12             = _mm_sub_pd(iy1,jy2);
 226             dz12             = _mm_sub_pd(iz1,jz2);
 227             dx20             = _mm_sub_pd(ix2,jx0);
 228             dy20             = _mm_sub_pd(iy2,jy0);
 229             dz20             = _mm_sub_pd(iz2,jz0);
 230             dx21             = _mm_sub_pd(ix2,jx1);
 231             dy21             = _mm_sub_pd(iy2,jy1);
 232             dz21             = _mm_sub_pd(iz2,jz1);
 233             dx22             = _mm_sub_pd(ix2,jx2);
 234             dy22             = _mm_sub_pd(iy2,jy2);
 235             dz22             = _mm_sub_pd(iz2,jz2);
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 239             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 240             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 241             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 242             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 243             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 244             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 245             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 246             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 247
 248             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 249             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 250             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 251             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 252             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 253             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 254             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 255             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 256             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 257
 258             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 259             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 260             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 261             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 262             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 263             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 264             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 265             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 266             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 267
 268             fjx0             = _mm_setzero_pd();
 269             fjy0             = _mm_setzero_pd();
 270             fjz0             = _mm_setzero_pd();
 271             fjx1             = _mm_setzero_pd();
 272             fjy1             = _mm_setzero_pd();
 273             fjz1             = _mm_setzero_pd();
 274             fjx2             = _mm_setzero_pd();
 275             fjy2             = _mm_setzero_pd();
 276             fjz2             = _mm_setzero_pd();
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             if (gmx_mm_any_lt(rsq00,rcutoff2))
 283             {
 284
 285             r00              = _mm_mul_pd(rsq00,rinv00);
 286
 287             /* Calculate table index by multiplying r with table scale and truncate to integer */
 288             rt               = _mm_mul_pd(r00,vftabscale);
 289             vfitab           = _mm_cvttpd_epi32(rt);
 290 #ifdef __XOP__
 291             vfeps            = _mm_frcz_pd(rt);
 292 #else
 293             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 294 #endif
 295             twovfeps         = _mm_add_pd(vfeps,vfeps);
 296             vfitab           = _mm_slli_epi32(vfitab,3);
 297
 298             /* REACTION-FIELD ELECTROSTATICS */
 299             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 300             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 301
 302             /* CUBIC SPLINE TABLE DISPERSION */
 303             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 304             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 305             GMX_MM_TRANSPOSE2_PD(Y,F);
 306             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 307             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 308             GMX_MM_TRANSPOSE2_PD(G,H);
 309             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 310             VV               = _mm_macc_pd(vfeps,Fp,Y);
 311             vvdw6            = _mm_mul_pd(c6_00,VV);
 312             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 313             fvdw6            = _mm_mul_pd(c6_00,FF);
 314
 315             /* CUBIC SPLINE TABLE REPULSION */
 316             vfitab           = _mm_add_epi32(vfitab,ifour);
 317             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 318             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 319             GMX_MM_TRANSPOSE2_PD(Y,F);
 320             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 321             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
 322             GMX_MM_TRANSPOSE2_PD(G,H);
 323             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 324             VV               = _mm_macc_pd(vfeps,Fp,Y);
 325             vvdw12           = _mm_mul_pd(c12_00,VV);
 326             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 327             fvdw12           = _mm_mul_pd(c12_00,FF);
 328             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 329             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 330
 331             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 332
 333             /* Update potential sum for this i atom from the interaction with this j atom. */
 334             velec            = _mm_and_pd(velec,cutoff_mask);
 335             velecsum         = _mm_add_pd(velecsum,velec);
 336             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 337             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 338
 339             fscal            = _mm_add_pd(felec,fvdw);
 340
 341             fscal            = _mm_and_pd(fscal,cutoff_mask);
 342
 343             /* Update vectorial force */
 344             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 345             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 346             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 347
 348             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 349             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 350             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 351
 352             }
 353
 354             /**************************
 355              * CALCULATE INTERACTIONS *
 356              **************************/
 357
 358             if (gmx_mm_any_lt(rsq01,rcutoff2))
 359             {
 360
 361             /* REACTION-FIELD ELECTROSTATICS */
 362             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 363             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
 364
 365             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 366
 367             /* Update potential sum for this i atom from the interaction with this j atom. */
 368             velec            = _mm_and_pd(velec,cutoff_mask);
 369             velecsum         = _mm_add_pd(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             fscal            = _mm_and_pd(fscal,cutoff_mask);
 374
 375             /* Update vectorial force */
 376             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 377             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 378             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 379
 380             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 381             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 382             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 383
 384             }
 385
 386             /**************************
 387              * CALCULATE INTERACTIONS *
 388              **************************/
 389
 390             if (gmx_mm_any_lt(rsq02,rcutoff2))
 391             {
 392
 393             /* REACTION-FIELD ELECTROSTATICS */
 394             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 395             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
 396
 397             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 398
 399             /* Update potential sum for this i atom from the interaction with this j atom. */
 400             velec            = _mm_and_pd(velec,cutoff_mask);
 401             velecsum         = _mm_add_pd(velecsum,velec);
 402
 403             fscal            = felec;
 404
 405             fscal            = _mm_and_pd(fscal,cutoff_mask);
 406
 407             /* Update vectorial force */
 408             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 409             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 410             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 411
 412             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 413             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 414             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 415
 416             }
 417
 418             /**************************
 419              * CALCULATE INTERACTIONS *
 420              **************************/
 421
 422             if (gmx_mm_any_lt(rsq10,rcutoff2))
 423             {
 424
 425             /* REACTION-FIELD ELECTROSTATICS */
 426             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 427             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 428
 429             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 430
 431             /* Update potential sum for this i atom from the interaction with this j atom. */
 432             velec            = _mm_and_pd(velec,cutoff_mask);
 433             velecsum         = _mm_add_pd(velecsum,velec);
 434
 435             fscal            = felec;
 436
 437             fscal            = _mm_and_pd(fscal,cutoff_mask);
 438
 439             /* Update vectorial force */
 440             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 441             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 442             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 443
 444             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 445             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 446             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 447
 448             }
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             if (gmx_mm_any_lt(rsq11,rcutoff2))
 455             {
 456
 457             /* REACTION-FIELD ELECTROSTATICS */
 458             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 459             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 460
 461             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 462
 463             /* Update potential sum for this i atom from the interaction with this j atom. */
 464             velec            = _mm_and_pd(velec,cutoff_mask);
 465             velecsum         = _mm_add_pd(velecsum,velec);
 466
 467             fscal            = felec;
 468
 469             fscal            = _mm_and_pd(fscal,cutoff_mask);
 470
 471             /* Update vectorial force */
 472             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 473             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 474             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 475
 476             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 477             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 478             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 479
 480             }
 481
 482             /**************************
 483              * CALCULATE INTERACTIONS *
 484              **************************/
 485
 486             if (gmx_mm_any_lt(rsq12,rcutoff2))
 487             {
 488
 489             /* REACTION-FIELD ELECTROSTATICS */
 490             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 491             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 492
 493             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 494
 495             /* Update potential sum for this i atom from the interaction with this j atom. */
 496             velec            = _mm_and_pd(velec,cutoff_mask);
 497             velecsum         = _mm_add_pd(velecsum,velec);
 498
 499             fscal            = felec;
 500
 501             fscal            = _mm_and_pd(fscal,cutoff_mask);
 502
 503             /* Update vectorial force */
 504             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 505             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 506             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 507
 508             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 509             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 510             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 511
 512             }
 513
 514             /**************************
 515              * CALCULATE INTERACTIONS *
 516              **************************/
 517
 518             if (gmx_mm_any_lt(rsq20,rcutoff2))
 519             {
 520
 521             /* REACTION-FIELD ELECTROSTATICS */
 522             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 523             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 524
 525             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 526
 527             /* Update potential sum for this i atom from the interaction with this j atom. */
 528             velec            = _mm_and_pd(velec,cutoff_mask);
 529             velecsum         = _mm_add_pd(velecsum,velec);
 530
 531             fscal            = felec;
 532
 533             fscal            = _mm_and_pd(fscal,cutoff_mask);
 534
 535             /* Update vectorial force */
 536             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 537             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 538             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 539
 540             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 541             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 542             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 543
 544             }
 545
 546             /**************************
 547              * CALCULATE INTERACTIONS *
 548              **************************/
 549
 550             if (gmx_mm_any_lt(rsq21,rcutoff2))
 551             {
 552
 553             /* REACTION-FIELD ELECTROSTATICS */
 554             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 555             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 556
 557             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 558
 559             /* Update potential sum for this i atom from the interaction with this j atom. */
 560             velec            = _mm_and_pd(velec,cutoff_mask);
 561             velecsum         = _mm_add_pd(velecsum,velec);
 562
 563             fscal            = felec;
 564
 565             fscal            = _mm_and_pd(fscal,cutoff_mask);
 566
 567             /* Update vectorial force */
 568             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 569             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 570             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 571
 572             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 573             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 574             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 575
 576             }
 577
 578             /**************************
 579              * CALCULATE INTERACTIONS *
 580              **************************/
 581
 582             if (gmx_mm_any_lt(rsq22,rcutoff2))
 583             {
 584
 585             /* REACTION-FIELD ELECTROSTATICS */
 586             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 587             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 588
 589             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 590
 591             /* Update potential sum for this i atom from the interaction with this j atom. */
 592             velec            = _mm_and_pd(velec,cutoff_mask);
 593             velecsum         = _mm_add_pd(velecsum,velec);
 594
 595             fscal            = felec;
 596
 597             fscal            = _mm_and_pd(fscal,cutoff_mask);
 598
 599             /* Update vectorial force */
 600             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 601             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 602             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 603
 604             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 605             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 606             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 607
 608             }
 609
 610             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 611
 612             /* Inner loop uses 387 flops */
 613         }
 614
 615         if(jidx<j_index_end)
 616         {
 617
 618             jnrA             = jjnr[jidx];
 619             j_coord_offsetA  = DIM*jnrA;
 620
 621             /* load j atom coordinates */
 622             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 623                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 624
 625             /* Calculate displacement vector */
 626             dx00             = _mm_sub_pd(ix0,jx0);
 627             dy00             = _mm_sub_pd(iy0,jy0);
 628             dz00             = _mm_sub_pd(iz0,jz0);
 629             dx01             = _mm_sub_pd(ix0,jx1);
 630             dy01             = _mm_sub_pd(iy0,jy1);
 631             dz01             = _mm_sub_pd(iz0,jz1);
 632             dx02             = _mm_sub_pd(ix0,jx2);
 633             dy02             = _mm_sub_pd(iy0,jy2);
 634             dz02             = _mm_sub_pd(iz0,jz2);
 635             dx10             = _mm_sub_pd(ix1,jx0);
 636             dy10             = _mm_sub_pd(iy1,jy0);
 637             dz10             = _mm_sub_pd(iz1,jz0);
 638             dx11             = _mm_sub_pd(ix1,jx1);
 639             dy11             = _mm_sub_pd(iy1,jy1);
 640             dz11             = _mm_sub_pd(iz1,jz1);
 641             dx12             = _mm_sub_pd(ix1,jx2);
 642             dy12             = _mm_sub_pd(iy1,jy2);
 643             dz12             = _mm_sub_pd(iz1,jz2);
 644             dx20             = _mm_sub_pd(ix2,jx0);
 645             dy20             = _mm_sub_pd(iy2,jy0);
 646             dz20             = _mm_sub_pd(iz2,jz0);
 647             dx21             = _mm_sub_pd(ix2,jx1);
 648             dy21             = _mm_sub_pd(iy2,jy1);
 649             dz21             = _mm_sub_pd(iz2,jz1);
 650             dx22             = _mm_sub_pd(ix2,jx2);
 651             dy22             = _mm_sub_pd(iy2,jy2);
 652             dz22             = _mm_sub_pd(iz2,jz2);
 653
 654             /* Calculate squared distance and things based on it */
 655             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 656             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 657             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 658             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 659             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 660             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 661             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 662             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 663             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 664
 665             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 666             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 667             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 668             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 669             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 670             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 671             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 672             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 673             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 674
 675             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 676             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 677             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 678             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 679             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 680             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 681             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 682             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 683             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 684
 685             fjx0             = _mm_setzero_pd();
 686             fjy0             = _mm_setzero_pd();
 687             fjz0             = _mm_setzero_pd();
 688             fjx1             = _mm_setzero_pd();
 689             fjy1             = _mm_setzero_pd();
 690             fjz1             = _mm_setzero_pd();
 691             fjx2             = _mm_setzero_pd();
 692             fjy2             = _mm_setzero_pd();
 693             fjz2             = _mm_setzero_pd();
 694
 695             /**************************
 696              * CALCULATE INTERACTIONS *
 697              **************************/
 698
 699             if (gmx_mm_any_lt(rsq00,rcutoff2))
 700             {
 701
 702             r00              = _mm_mul_pd(rsq00,rinv00);
 703
 704             /* Calculate table index by multiplying r with table scale and truncate to integer */
 705             rt               = _mm_mul_pd(r00,vftabscale);
 706             vfitab           = _mm_cvttpd_epi32(rt);
 707 #ifdef __XOP__
 708             vfeps            = _mm_frcz_pd(rt);
 709 #else
 710             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
 711 #endif
 712             twovfeps         = _mm_add_pd(vfeps,vfeps);
 713             vfitab           = _mm_slli_epi32(vfitab,3);
 714
 715             /* REACTION-FIELD ELECTROSTATICS */
 716             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 717             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 718
 719             /* CUBIC SPLINE TABLE DISPERSION */
 720             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 721             F                = _mm_setzero_pd();
 722             GMX_MM_TRANSPOSE2_PD(Y,F);
 723             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 724             H                = _mm_setzero_pd();
 725             GMX_MM_TRANSPOSE2_PD(G,H);
 726             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 727             VV               = _mm_macc_pd(vfeps,Fp,Y);
 728             vvdw6            = _mm_mul_pd(c6_00,VV);
 729             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 730             fvdw6            = _mm_mul_pd(c6_00,FF);
 731
 732             /* CUBIC SPLINE TABLE REPULSION */
 733             vfitab           = _mm_add_epi32(vfitab,ifour);
 734             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 735             F                = _mm_setzero_pd();
 736             GMX_MM_TRANSPOSE2_PD(Y,F);
 737             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
 738             H                = _mm_setzero_pd();
 739             GMX_MM_TRANSPOSE2_PD(G,H);
 740             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
 741             VV               = _mm_macc_pd(vfeps,Fp,Y);
 742             vvdw12           = _mm_mul_pd(c12_00,VV);
 743             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
 744             fvdw12           = _mm_mul_pd(c12_00,FF);
 745             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 746             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 747
 748             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 749
 750             /* Update potential sum for this i atom from the interaction with this j atom. */
 751             velec            = _mm_and_pd(velec,cutoff_mask);
 752             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 753             velecsum         = _mm_add_pd(velecsum,velec);
 754             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 755             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 756             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 757
 758             fscal            = _mm_add_pd(felec,fvdw);
 759
 760             fscal            = _mm_and_pd(fscal,cutoff_mask);
 761
 762             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 763
 764             /* Update vectorial force */
 765             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 766             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 767             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 768
 769             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 770             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 771             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 772
 773             }
 774
 775             /**************************
 776              * CALCULATE INTERACTIONS *
 777              **************************/
 778
 779             if (gmx_mm_any_lt(rsq01,rcutoff2))
 780             {
 781
 782             /* REACTION-FIELD ELECTROSTATICS */
 783             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 784             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
 785
 786             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 787
 788             /* Update potential sum for this i atom from the interaction with this j atom. */
 789             velec            = _mm_and_pd(velec,cutoff_mask);
 790             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 791             velecsum         = _mm_add_pd(velecsum,velec);
 792
 793             fscal            = felec;
 794
 795             fscal            = _mm_and_pd(fscal,cutoff_mask);
 796
 797             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 798
 799             /* Update vectorial force */
 800             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 801             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 802             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 803
 804             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 805             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 806             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 807
 808             }
 809
 810             /**************************
 811              * CALCULATE INTERACTIONS *
 812              **************************/
 813
 814             if (gmx_mm_any_lt(rsq02,rcutoff2))
 815             {
 816
 817             /* REACTION-FIELD ELECTROSTATICS */
 818             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 819             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
 820
 821             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 822
 823             /* Update potential sum for this i atom from the interaction with this j atom. */
 824             velec            = _mm_and_pd(velec,cutoff_mask);
 825             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 826             velecsum         = _mm_add_pd(velecsum,velec);
 827
 828             fscal            = felec;
 829
 830             fscal            = _mm_and_pd(fscal,cutoff_mask);
 831
 832             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 833
 834             /* Update vectorial force */
 835             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 836             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 837             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 838
 839             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 840             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 841             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 842
 843             }
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             if (gmx_mm_any_lt(rsq10,rcutoff2))
 850             {
 851
 852             /* REACTION-FIELD ELECTROSTATICS */
 853             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 854             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 855
 856             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm_and_pd(velec,cutoff_mask);
 860             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 861             velecsum         = _mm_add_pd(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_and_pd(fscal,cutoff_mask);
 866
 867             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 868
 869             /* Update vectorial force */
 870             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 871             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 872             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 873
 874             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 875             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 876             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 877
 878             }
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             if (gmx_mm_any_lt(rsq11,rcutoff2))
 885             {
 886
 887             /* REACTION-FIELD ELECTROSTATICS */
 888             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 889             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 890
 891             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _mm_and_pd(velec,cutoff_mask);
 895             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 896             velecsum         = _mm_add_pd(velecsum,velec);
 897
 898             fscal            = felec;
 899
 900             fscal            = _mm_and_pd(fscal,cutoff_mask);
 901
 902             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 903
 904             /* Update vectorial force */
 905             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 906             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 907             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 908
 909             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 910             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 911             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 912
 913             }
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             if (gmx_mm_any_lt(rsq12,rcutoff2))
 920             {
 921
 922             /* REACTION-FIELD ELECTROSTATICS */
 923             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 924             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 925
 926             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 927
 928             /* Update potential sum for this i atom from the interaction with this j atom. */
 929             velec            = _mm_and_pd(velec,cutoff_mask);
 930             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 931             velecsum         = _mm_add_pd(velecsum,velec);
 932
 933             fscal            = felec;
 934
 935             fscal            = _mm_and_pd(fscal,cutoff_mask);
 936
 937             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 938
 939             /* Update vectorial force */
 940             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 941             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 942             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 943
 944             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 945             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 946             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 947
 948             }
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             if (gmx_mm_any_lt(rsq20,rcutoff2))
 955             {
 956
 957             /* REACTION-FIELD ELECTROSTATICS */
 958             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 959             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 960
 961             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 962
 963             /* Update potential sum for this i atom from the interaction with this j atom. */
 964             velec            = _mm_and_pd(velec,cutoff_mask);
 965             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 966             velecsum         = _mm_add_pd(velecsum,velec);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_and_pd(fscal,cutoff_mask);
 971
 972             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 973
 974             /* Update vectorial force */
 975             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 976             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 977             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 978
 979             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 980             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 981             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 982
 983             }
 984
 985             /**************************
 986              * CALCULATE INTERACTIONS *
 987              **************************/
 988
 989             if (gmx_mm_any_lt(rsq21,rcutoff2))
 990             {
 991
 992             /* REACTION-FIELD ELECTROSTATICS */
 993             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 994             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 995
 996             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 997
 998             /* Update potential sum for this i atom from the interaction with this j atom. */
 999             velec            = _mm_and_pd(velec,cutoff_mask);
1000             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1001             velecsum         = _mm_add_pd(velecsum,velec);
1002
1003             fscal            = felec;
1004
1005             fscal            = _mm_and_pd(fscal,cutoff_mask);
1006
1007             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1008
1009             /* Update vectorial force */
1010             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1011             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1012             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1013
1014             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1015             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1016             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1017
1018             }
1019
1020             /**************************
1021              * CALCULATE INTERACTIONS *
1022              **************************/
1023
1024             if (gmx_mm_any_lt(rsq22,rcutoff2))
1025             {
1026
1027             /* REACTION-FIELD ELECTROSTATICS */
1028             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
1029             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1030
1031             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1032
1033             /* Update potential sum for this i atom from the interaction with this j atom. */
1034             velec            = _mm_and_pd(velec,cutoff_mask);
1035             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1036             velecsum         = _mm_add_pd(velecsum,velec);
1037
1038             fscal            = felec;
1039
1040             fscal            = _mm_and_pd(fscal,cutoff_mask);
1041
1042             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1043
1044             /* Update vectorial force */
1045             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1046             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1047             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1048
1049             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1050             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1051             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1052
1053             }
1054
1055             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1056
1057             /* Inner loop uses 387 flops */
1058         }
1059
1060         /* End of innermost loop */
1061
1062         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1063                                               f+i_coord_offset,fshift+i_shift_offset);
1064
1065         ggid                        = gid[iidx];
1066         /* Update potential energies */
1067         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1068         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1069
1070         /* Increment number of inner iterations */
1071         inneriter                  += j_index_end - j_index_start;
1072
1073         /* Outer loop uses 20 flops */
1074     }
1075
1076     /* Increment number of outer iterations */
1077     outeriter        += nri;
1078
1079     /* Update outer/inner flops */
1080
1081     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*387);
1082 }
1083 /*
1084  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_double
1085  * Electrostatics interaction: ReactionField
1086  * VdW interaction:            CubicSplineTable
1087  * Geometry:                   Water3-Water3
1088  * Calculate force/pot:        Force
1089  */
1090 void
1091 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_avx_128_fma_double
1092                     (t_nblist * gmx_restrict                nlist,
1093                      rvec * gmx_restrict                    xx,
1094                      rvec * gmx_restrict                    ff,
1095                      t_forcerec * gmx_restrict              fr,
1096                      t_mdatoms * gmx_restrict               mdatoms,
1097                      nb_kernel_data_t * gmx_restrict        kernel_data,
1098                      t_nrnb * gmx_restrict                  nrnb)
1099 {
1100     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1101      * just 0 for non-waters.
1102      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1103      * jnr indices corresponding to data put in the four positions in the SIMD register.
1104      */
1105     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1106     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1107     int              jnrA,jnrB;
1108     int              j_coord_offsetA,j_coord_offsetB;
1109     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1110     real             rcutoff_scalar;
1111     real             *shiftvec,*fshift,*x,*f;
1112     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1113     int              vdwioffset0;
1114     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1115     int              vdwioffset1;
1116     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1117     int              vdwioffset2;
1118     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1119     int              vdwjidx0A,vdwjidx0B;
1120     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1121     int              vdwjidx1A,vdwjidx1B;
1122     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1123     int              vdwjidx2A,vdwjidx2B;
1124     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1125     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1126     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1127     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1128     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1129     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1130     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1131     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1132     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1133     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1134     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1135     real             *charge;
1136     int              nvdwtype;
1137     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1138     int              *vdwtype;
1139     real             *vdwparam;
1140     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1141     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1142     __m128i          vfitab;
1143     __m128i          ifour       = _mm_set1_epi32(4);
1144     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1145     real             *vftab;
1146     __m128d          dummy_mask,cutoff_mask;
1147     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1148     __m128d          one     = _mm_set1_pd(1.0);
1149     __m128d          two     = _mm_set1_pd(2.0);
1150     x                = xx[0];
1151     f                = ff[0];
1152
1153     nri              = nlist->nri;
1154     iinr             = nlist->iinr;
1155     jindex           = nlist->jindex;
1156     jjnr             = nlist->jjnr;
1157     shiftidx         = nlist->shift;
1158     gid              = nlist->gid;
1159     shiftvec         = fr->shift_vec[0];
1160     fshift           = fr->fshift[0];
1161     facel            = _mm_set1_pd(fr->epsfac);
1162     charge           = mdatoms->chargeA;
1163     krf              = _mm_set1_pd(fr->ic->k_rf);
1164     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1165     crf              = _mm_set1_pd(fr->ic->c_rf);
1166     nvdwtype         = fr->ntype;
1167     vdwparam         = fr->nbfp;
1168     vdwtype          = mdatoms->typeA;
1169
1170     vftab            = kernel_data->table_vdw->data;
1171     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1172
1173     /* Setup water-specific parameters */
1174     inr              = nlist->iinr[0];
1175     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1176     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1177     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1178     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1179
1180     jq0              = _mm_set1_pd(charge[inr+0]);
1181     jq1              = _mm_set1_pd(charge[inr+1]);
1182     jq2              = _mm_set1_pd(charge[inr+2]);
1183     vdwjidx0A        = 2*vdwtype[inr+0];
1184     qq00             = _mm_mul_pd(iq0,jq0);
1185     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1186     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1187     qq01             = _mm_mul_pd(iq0,jq1);
1188     qq02             = _mm_mul_pd(iq0,jq2);
1189     qq10             = _mm_mul_pd(iq1,jq0);
1190     qq11             = _mm_mul_pd(iq1,jq1);
1191     qq12             = _mm_mul_pd(iq1,jq2);
1192     qq20             = _mm_mul_pd(iq2,jq0);
1193     qq21             = _mm_mul_pd(iq2,jq1);
1194     qq22             = _mm_mul_pd(iq2,jq2);
1195
1196     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1197     rcutoff_scalar   = fr->rcoulomb;
1198     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1199     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1200
1201     /* Avoid stupid compiler warnings */
1202     jnrA = jnrB = 0;
1203     j_coord_offsetA = 0;
1204     j_coord_offsetB = 0;
1205
1206     outeriter        = 0;
1207     inneriter        = 0;
1208
1209     /* Start outer loop over neighborlists */
1210     for(iidx=0; iidx<nri; iidx++)
1211     {
1212         /* Load shift vector for this list */
1213         i_shift_offset   = DIM*shiftidx[iidx];
1214
1215         /* Load limits for loop over neighbors */
1216         j_index_start    = jindex[iidx];
1217         j_index_end      = jindex[iidx+1];
1218
1219         /* Get outer coordinate index */
1220         inr              = iinr[iidx];
1221         i_coord_offset   = DIM*inr;
1222
1223         /* Load i particle coords and add shift vector */
1224         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1225                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1226
1227         fix0             = _mm_setzero_pd();
1228         fiy0             = _mm_setzero_pd();
1229         fiz0             = _mm_setzero_pd();
1230         fix1             = _mm_setzero_pd();
1231         fiy1             = _mm_setzero_pd();
1232         fiz1             = _mm_setzero_pd();
1233         fix2             = _mm_setzero_pd();
1234         fiy2             = _mm_setzero_pd();
1235         fiz2             = _mm_setzero_pd();
1236
1237         /* Start inner kernel loop */
1238         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1239         {
1240
1241             /* Get j neighbor index, and coordinate index */
1242             jnrA             = jjnr[jidx];
1243             jnrB             = jjnr[jidx+1];
1244             j_coord_offsetA  = DIM*jnrA;
1245             j_coord_offsetB  = DIM*jnrB;
1246
1247             /* load j atom coordinates */
1248             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1249                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1250
1251             /* Calculate displacement vector */
1252             dx00             = _mm_sub_pd(ix0,jx0);
1253             dy00             = _mm_sub_pd(iy0,jy0);
1254             dz00             = _mm_sub_pd(iz0,jz0);
1255             dx01             = _mm_sub_pd(ix0,jx1);
1256             dy01             = _mm_sub_pd(iy0,jy1);
1257             dz01             = _mm_sub_pd(iz0,jz1);
1258             dx02             = _mm_sub_pd(ix0,jx2);
1259             dy02             = _mm_sub_pd(iy0,jy2);
1260             dz02             = _mm_sub_pd(iz0,jz2);
1261             dx10             = _mm_sub_pd(ix1,jx0);
1262             dy10             = _mm_sub_pd(iy1,jy0);
1263             dz10             = _mm_sub_pd(iz1,jz0);
1264             dx11             = _mm_sub_pd(ix1,jx1);
1265             dy11             = _mm_sub_pd(iy1,jy1);
1266             dz11             = _mm_sub_pd(iz1,jz1);
1267             dx12             = _mm_sub_pd(ix1,jx2);
1268             dy12             = _mm_sub_pd(iy1,jy2);
1269             dz12             = _mm_sub_pd(iz1,jz2);
1270             dx20             = _mm_sub_pd(ix2,jx0);
1271             dy20             = _mm_sub_pd(iy2,jy0);
1272             dz20             = _mm_sub_pd(iz2,jz0);
1273             dx21             = _mm_sub_pd(ix2,jx1);
1274             dy21             = _mm_sub_pd(iy2,jy1);
1275             dz21             = _mm_sub_pd(iz2,jz1);
1276             dx22             = _mm_sub_pd(ix2,jx2);
1277             dy22             = _mm_sub_pd(iy2,jy2);
1278             dz22             = _mm_sub_pd(iz2,jz2);
1279
1280             /* Calculate squared distance and things based on it */
1281             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1282             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1283             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1284             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1285             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1286             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1287             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1288             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1289             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1290
1291             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1292             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1293             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1294             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1295             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1296             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1297             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1298             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1299             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1300
1301             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1302             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1303             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1304             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1305             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1306             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1307             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1308             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1309             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1310
1311             fjx0             = _mm_setzero_pd();
1312             fjy0             = _mm_setzero_pd();
1313             fjz0             = _mm_setzero_pd();
1314             fjx1             = _mm_setzero_pd();
1315             fjy1             = _mm_setzero_pd();
1316             fjz1             = _mm_setzero_pd();
1317             fjx2             = _mm_setzero_pd();
1318             fjy2             = _mm_setzero_pd();
1319             fjz2             = _mm_setzero_pd();
1320
1321             /**************************
1322              * CALCULATE INTERACTIONS *
1323              **************************/
1324
1325             if (gmx_mm_any_lt(rsq00,rcutoff2))
1326             {
1327
1328             r00              = _mm_mul_pd(rsq00,rinv00);
1329
1330             /* Calculate table index by multiplying r with table scale and truncate to integer */
1331             rt               = _mm_mul_pd(r00,vftabscale);
1332             vfitab           = _mm_cvttpd_epi32(rt);
1333 #ifdef __XOP__
1334             vfeps            = _mm_frcz_pd(rt);
1335 #else
1336             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1337 #endif
1338             twovfeps         = _mm_add_pd(vfeps,vfeps);
1339             vfitab           = _mm_slli_epi32(vfitab,3);
1340
1341             /* REACTION-FIELD ELECTROSTATICS */
1342             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1343
1344             /* CUBIC SPLINE TABLE DISPERSION */
1345             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1346             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1347             GMX_MM_TRANSPOSE2_PD(Y,F);
1348             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1349             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1350             GMX_MM_TRANSPOSE2_PD(G,H);
1351             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1352             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1353             fvdw6            = _mm_mul_pd(c6_00,FF);
1354
1355             /* CUBIC SPLINE TABLE REPULSION */
1356             vfitab           = _mm_add_epi32(vfitab,ifour);
1357             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1358             F                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1359             GMX_MM_TRANSPOSE2_PD(Y,F);
1360             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1361             H                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1362             GMX_MM_TRANSPOSE2_PD(G,H);
1363             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1364             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1365             fvdw12           = _mm_mul_pd(c12_00,FF);
1366             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1367
1368             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1369
1370             fscal            = _mm_add_pd(felec,fvdw);
1371
1372             fscal            = _mm_and_pd(fscal,cutoff_mask);
1373
1374             /* Update vectorial force */
1375             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1376             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1377             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1378
1379             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1380             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1381             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1382
1383             }
1384
1385             /**************************
1386              * CALCULATE INTERACTIONS *
1387              **************************/
1388
1389             if (gmx_mm_any_lt(rsq01,rcutoff2))
1390             {
1391
1392             /* REACTION-FIELD ELECTROSTATICS */
1393             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1394
1395             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1396
1397             fscal            = felec;
1398
1399             fscal            = _mm_and_pd(fscal,cutoff_mask);
1400
1401             /* Update vectorial force */
1402             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1403             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1404             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1405
1406             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1407             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1408             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1409
1410             }
1411
1412             /**************************
1413              * CALCULATE INTERACTIONS *
1414              **************************/
1415
1416             if (gmx_mm_any_lt(rsq02,rcutoff2))
1417             {
1418
1419             /* REACTION-FIELD ELECTROSTATICS */
1420             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1421
1422             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1423
1424             fscal            = felec;
1425
1426             fscal            = _mm_and_pd(fscal,cutoff_mask);
1427
1428             /* Update vectorial force */
1429             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1430             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1431             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1432
1433             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1434             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1435             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1436
1437             }
1438
1439             /**************************
1440              * CALCULATE INTERACTIONS *
1441              **************************/
1442
1443             if (gmx_mm_any_lt(rsq10,rcutoff2))
1444             {
1445
1446             /* REACTION-FIELD ELECTROSTATICS */
1447             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1448
1449             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1450
1451             fscal            = felec;
1452
1453             fscal            = _mm_and_pd(fscal,cutoff_mask);
1454
1455             /* Update vectorial force */
1456             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1457             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1458             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1459
1460             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1461             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1462             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1463
1464             }
1465
1466             /**************************
1467              * CALCULATE INTERACTIONS *
1468              **************************/
1469
1470             if (gmx_mm_any_lt(rsq11,rcutoff2))
1471             {
1472
1473             /* REACTION-FIELD ELECTROSTATICS */
1474             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1475
1476             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1477
1478             fscal            = felec;
1479
1480             fscal            = _mm_and_pd(fscal,cutoff_mask);
1481
1482             /* Update vectorial force */
1483             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1484             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1485             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1486
1487             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1488             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1489             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1490
1491             }
1492
1493             /**************************
1494              * CALCULATE INTERACTIONS *
1495              **************************/
1496
1497             if (gmx_mm_any_lt(rsq12,rcutoff2))
1498             {
1499
1500             /* REACTION-FIELD ELECTROSTATICS */
1501             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1502
1503             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1504
1505             fscal            = felec;
1506
1507             fscal            = _mm_and_pd(fscal,cutoff_mask);
1508
1509             /* Update vectorial force */
1510             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1511             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1512             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1513
1514             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1515             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1516             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1517
1518             }
1519
1520             /**************************
1521              * CALCULATE INTERACTIONS *
1522              **************************/
1523
1524             if (gmx_mm_any_lt(rsq20,rcutoff2))
1525             {
1526
1527             /* REACTION-FIELD ELECTROSTATICS */
1528             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1529
1530             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1531
1532             fscal            = felec;
1533
1534             fscal            = _mm_and_pd(fscal,cutoff_mask);
1535
1536             /* Update vectorial force */
1537             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1538             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1539             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1540
1541             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1542             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1543             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1544
1545             }
1546
1547             /**************************
1548              * CALCULATE INTERACTIONS *
1549              **************************/
1550
1551             if (gmx_mm_any_lt(rsq21,rcutoff2))
1552             {
1553
1554             /* REACTION-FIELD ELECTROSTATICS */
1555             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1556
1557             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1558
1559             fscal            = felec;
1560
1561             fscal            = _mm_and_pd(fscal,cutoff_mask);
1562
1563             /* Update vectorial force */
1564             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1565             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1566             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1567
1568             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1569             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1570             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1571
1572             }
1573
1574             /**************************
1575              * CALCULATE INTERACTIONS *
1576              **************************/
1577
1578             if (gmx_mm_any_lt(rsq22,rcutoff2))
1579             {
1580
1581             /* REACTION-FIELD ELECTROSTATICS */
1582             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1583
1584             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1585
1586             fscal            = felec;
1587
1588             fscal            = _mm_and_pd(fscal,cutoff_mask);
1589
1590             /* Update vectorial force */
1591             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1592             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1593             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1594
1595             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1596             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1597             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1598
1599             }
1600
1601             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1602
1603             /* Inner loop uses 324 flops */
1604         }
1605
1606         if(jidx<j_index_end)
1607         {
1608
1609             jnrA             = jjnr[jidx];
1610             j_coord_offsetA  = DIM*jnrA;
1611
1612             /* load j atom coordinates */
1613             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1614                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1615
1616             /* Calculate displacement vector */
1617             dx00             = _mm_sub_pd(ix0,jx0);
1618             dy00             = _mm_sub_pd(iy0,jy0);
1619             dz00             = _mm_sub_pd(iz0,jz0);
1620             dx01             = _mm_sub_pd(ix0,jx1);
1621             dy01             = _mm_sub_pd(iy0,jy1);
1622             dz01             = _mm_sub_pd(iz0,jz1);
1623             dx02             = _mm_sub_pd(ix0,jx2);
1624             dy02             = _mm_sub_pd(iy0,jy2);
1625             dz02             = _mm_sub_pd(iz0,jz2);
1626             dx10             = _mm_sub_pd(ix1,jx0);
1627             dy10             = _mm_sub_pd(iy1,jy0);
1628             dz10             = _mm_sub_pd(iz1,jz0);
1629             dx11             = _mm_sub_pd(ix1,jx1);
1630             dy11             = _mm_sub_pd(iy1,jy1);
1631             dz11             = _mm_sub_pd(iz1,jz1);
1632             dx12             = _mm_sub_pd(ix1,jx2);
1633             dy12             = _mm_sub_pd(iy1,jy2);
1634             dz12             = _mm_sub_pd(iz1,jz2);
1635             dx20             = _mm_sub_pd(ix2,jx0);
1636             dy20             = _mm_sub_pd(iy2,jy0);
1637             dz20             = _mm_sub_pd(iz2,jz0);
1638             dx21             = _mm_sub_pd(ix2,jx1);
1639             dy21             = _mm_sub_pd(iy2,jy1);
1640             dz21             = _mm_sub_pd(iz2,jz1);
1641             dx22             = _mm_sub_pd(ix2,jx2);
1642             dy22             = _mm_sub_pd(iy2,jy2);
1643             dz22             = _mm_sub_pd(iz2,jz2);
1644
1645             /* Calculate squared distance and things based on it */
1646             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1647             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1648             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1649             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1650             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1651             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1652             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1653             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1654             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1655
1656             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1657             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1658             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1659             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1660             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1661             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1662             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1663             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1664             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1665
1666             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1667             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1668             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1669             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1670             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1671             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1672             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1673             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1674             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1675
1676             fjx0             = _mm_setzero_pd();
1677             fjy0             = _mm_setzero_pd();
1678             fjz0             = _mm_setzero_pd();
1679             fjx1             = _mm_setzero_pd();
1680             fjy1             = _mm_setzero_pd();
1681             fjz1             = _mm_setzero_pd();
1682             fjx2             = _mm_setzero_pd();
1683             fjy2             = _mm_setzero_pd();
1684             fjz2             = _mm_setzero_pd();
1685
1686             /**************************
1687              * CALCULATE INTERACTIONS *
1688              **************************/
1689
1690             if (gmx_mm_any_lt(rsq00,rcutoff2))
1691             {
1692
1693             r00              = _mm_mul_pd(rsq00,rinv00);
1694
1695             /* Calculate table index by multiplying r with table scale and truncate to integer */
1696             rt               = _mm_mul_pd(r00,vftabscale);
1697             vfitab           = _mm_cvttpd_epi32(rt);
1698 #ifdef __XOP__
1699             vfeps            = _mm_frcz_pd(rt);
1700 #else
1701             vfeps            = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1702 #endif
1703             twovfeps         = _mm_add_pd(vfeps,vfeps);
1704             vfitab           = _mm_slli_epi32(vfitab,3);
1705
1706             /* REACTION-FIELD ELECTROSTATICS */
1707             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1708
1709             /* CUBIC SPLINE TABLE DISPERSION */
1710             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1711             F                = _mm_setzero_pd();
1712             GMX_MM_TRANSPOSE2_PD(Y,F);
1713             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1714             H                = _mm_setzero_pd();
1715             GMX_MM_TRANSPOSE2_PD(G,H);
1716             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1717             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1718             fvdw6            = _mm_mul_pd(c6_00,FF);
1719
1720             /* CUBIC SPLINE TABLE REPULSION */
1721             vfitab           = _mm_add_epi32(vfitab,ifour);
1722             Y                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1723             F                = _mm_setzero_pd();
1724             GMX_MM_TRANSPOSE2_PD(Y,F);
1725             G                = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1726             H                = _mm_setzero_pd();
1727             GMX_MM_TRANSPOSE2_PD(G,H);
1728             Fp               = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1729             FF               = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1730             fvdw12           = _mm_mul_pd(c12_00,FF);
1731             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1732
1733             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1734
1735             fscal            = _mm_add_pd(felec,fvdw);
1736
1737             fscal            = _mm_and_pd(fscal,cutoff_mask);
1738
1739             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1740
1741             /* Update vectorial force */
1742             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1743             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1744             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1745
1746             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1747             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1748             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1749
1750             }
1751
1752             /**************************
1753              * CALCULATE INTERACTIONS *
1754              **************************/
1755
1756             if (gmx_mm_any_lt(rsq01,rcutoff2))
1757             {
1758
1759             /* REACTION-FIELD ELECTROSTATICS */
1760             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1761
1762             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1763
1764             fscal            = felec;
1765
1766             fscal            = _mm_and_pd(fscal,cutoff_mask);
1767
1768             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1769
1770             /* Update vectorial force */
1771             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1772             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1773             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1774
1775             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1776             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1777             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1778
1779             }
1780
1781             /**************************
1782              * CALCULATE INTERACTIONS *
1783              **************************/
1784
1785             if (gmx_mm_any_lt(rsq02,rcutoff2))
1786             {
1787
1788             /* REACTION-FIELD ELECTROSTATICS */
1789             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1790
1791             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1792
1793             fscal            = felec;
1794
1795             fscal            = _mm_and_pd(fscal,cutoff_mask);
1796
1797             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1798
1799             /* Update vectorial force */
1800             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1801             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1802             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1803
1804             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1805             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1806             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1807
1808             }
1809
1810             /**************************
1811              * CALCULATE INTERACTIONS *
1812              **************************/
1813
1814             if (gmx_mm_any_lt(rsq10,rcutoff2))
1815             {
1816
1817             /* REACTION-FIELD ELECTROSTATICS */
1818             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1819
1820             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1821
1822             fscal            = felec;
1823
1824             fscal            = _mm_and_pd(fscal,cutoff_mask);
1825
1826             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1827
1828             /* Update vectorial force */
1829             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1830             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1831             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1832
1833             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1834             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1835             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1836
1837             }
1838
1839             /**************************
1840              * CALCULATE INTERACTIONS *
1841              **************************/
1842
1843             if (gmx_mm_any_lt(rsq11,rcutoff2))
1844             {
1845
1846             /* REACTION-FIELD ELECTROSTATICS */
1847             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1848
1849             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1850
1851             fscal            = felec;
1852
1853             fscal            = _mm_and_pd(fscal,cutoff_mask);
1854
1855             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1856
1857             /* Update vectorial force */
1858             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1859             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1860             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1861
1862             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1863             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1864             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1865
1866             }
1867
1868             /**************************
1869              * CALCULATE INTERACTIONS *
1870              **************************/
1871
1872             if (gmx_mm_any_lt(rsq12,rcutoff2))
1873             {
1874
1875             /* REACTION-FIELD ELECTROSTATICS */
1876             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1877
1878             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1879
1880             fscal            = felec;
1881
1882             fscal            = _mm_and_pd(fscal,cutoff_mask);
1883
1884             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1885
1886             /* Update vectorial force */
1887             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1888             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1889             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1890
1891             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1892             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1893             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1894
1895             }
1896
1897             /**************************
1898              * CALCULATE INTERACTIONS *
1899              **************************/
1900
1901             if (gmx_mm_any_lt(rsq20,rcutoff2))
1902             {
1903
1904             /* REACTION-FIELD ELECTROSTATICS */
1905             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1906
1907             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1908
1909             fscal            = felec;
1910
1911             fscal            = _mm_and_pd(fscal,cutoff_mask);
1912
1913             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1914
1915             /* Update vectorial force */
1916             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1917             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1918             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1919
1920             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1921             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1922             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1923
1924             }
1925
1926             /**************************
1927              * CALCULATE INTERACTIONS *
1928              **************************/
1929
1930             if (gmx_mm_any_lt(rsq21,rcutoff2))
1931             {
1932
1933             /* REACTION-FIELD ELECTROSTATICS */
1934             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1935
1936             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1937
1938             fscal            = felec;
1939
1940             fscal            = _mm_and_pd(fscal,cutoff_mask);
1941
1942             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1943
1944             /* Update vectorial force */
1945             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1946             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1947             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1948
1949             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1950             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1951             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1952
1953             }
1954
1955             /**************************
1956              * CALCULATE INTERACTIONS *
1957              **************************/
1958
1959             if (gmx_mm_any_lt(rsq22,rcutoff2))
1960             {
1961
1962             /* REACTION-FIELD ELECTROSTATICS */
1963             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1964
1965             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1966
1967             fscal            = felec;
1968
1969             fscal            = _mm_and_pd(fscal,cutoff_mask);
1970
1971             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1972
1973             /* Update vectorial force */
1974             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1975             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1976             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1977
1978             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1979             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1980             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1981
1982             }
1983
1984             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1985
1986             /* Inner loop uses 324 flops */
1987         }
1988
1989         /* End of innermost loop */
1990
1991         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1992                                               f+i_coord_offset,fshift+i_shift_offset);
1993
1994         /* Increment number of inner iterations */
1995         inneriter                  += j_index_end - j_index_start;
1996
1997         /* Outer loop uses 18 flops */
1998     }
1999
2000     /* Increment number of outer iterations */
2001     outeriter        += nri;
2002
2003     /* Update outer/inner flops */
2004
2005     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*324);
2006 }