src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_double/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse2_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_double kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_double.h"
  50 #include "kernelutil_x86_sse2_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_double
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B;
  89     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B;
  91     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B;
  93     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 110     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 111     __m128i          vfitab;
 112     __m128i          ifour       = _mm_set1_epi32(4);
 113     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 114     real             *vftab;
 115     __m128d          dummy_mask,cutoff_mask;
 116     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 117     __m128d          one     = _mm_set1_pd(1.0);
 118     __m128d          two     = _mm_set1_pd(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_pd(fr->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = _mm_set1_pd(fr->ic->k_rf);
 133     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 134     crf              = _mm_set1_pd(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_vdw->data;
 140     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 145     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 146     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq0              = _mm_set1_pd(charge[inr+0]);
 150     jq1              = _mm_set1_pd(charge[inr+1]);
 151     jq2              = _mm_set1_pd(charge[inr+2]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     qq00             = _mm_mul_pd(iq0,jq0);
 154     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq01             = _mm_mul_pd(iq0,jq1);
 157     qq02             = _mm_mul_pd(iq0,jq2);
 158     qq10             = _mm_mul_pd(iq1,jq0);
 159     qq11             = _mm_mul_pd(iq1,jq1);
 160     qq12             = _mm_mul_pd(iq1,jq2);
 161     qq20             = _mm_mul_pd(iq2,jq0);
 162     qq21             = _mm_mul_pd(iq2,jq1);
 163     qq22             = _mm_mul_pd(iq2,jq2);
 164
 165     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 166     rcutoff_scalar   = fr->rcoulomb;
 167     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 168     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 169
 170     /* Avoid stupid compiler warnings */
 171     jnrA = jnrB = 0;
 172     j_coord_offsetA = 0;
 173     j_coord_offsetB = 0;
 174
 175     outeriter        = 0;
 176     inneriter        = 0;
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 195
 196         fix0             = _mm_setzero_pd();
 197         fiy0             = _mm_setzero_pd();
 198         fiz0             = _mm_setzero_pd();
 199         fix1             = _mm_setzero_pd();
 200         fiy1             = _mm_setzero_pd();
 201         fiz1             = _mm_setzero_pd();
 202         fix2             = _mm_setzero_pd();
 203         fiy2             = _mm_setzero_pd();
 204         fiz2             = _mm_setzero_pd();
 205
 206         /* Reset potential sums */
 207         velecsum         = _mm_setzero_pd();
 208         vvdwsum          = _mm_setzero_pd();
 209
 210         /* Start inner kernel loop */
 211         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 212         {
 213
 214             /* Get j neighbor index, and coordinate index */
 215             jnrA             = jjnr[jidx];
 216             jnrB             = jjnr[jidx+1];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219
 220             /* load j atom coordinates */
 221             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 222                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 223
 224             /* Calculate displacement vector */
 225             dx00             = _mm_sub_pd(ix0,jx0);
 226             dy00             = _mm_sub_pd(iy0,jy0);
 227             dz00             = _mm_sub_pd(iz0,jz0);
 228             dx01             = _mm_sub_pd(ix0,jx1);
 229             dy01             = _mm_sub_pd(iy0,jy1);
 230             dz01             = _mm_sub_pd(iz0,jz1);
 231             dx02             = _mm_sub_pd(ix0,jx2);
 232             dy02             = _mm_sub_pd(iy0,jy2);
 233             dz02             = _mm_sub_pd(iz0,jz2);
 234             dx10             = _mm_sub_pd(ix1,jx0);
 235             dy10             = _mm_sub_pd(iy1,jy0);
 236             dz10             = _mm_sub_pd(iz1,jz0);
 237             dx11             = _mm_sub_pd(ix1,jx1);
 238             dy11             = _mm_sub_pd(iy1,jy1);
 239             dz11             = _mm_sub_pd(iz1,jz1);
 240             dx12             = _mm_sub_pd(ix1,jx2);
 241             dy12             = _mm_sub_pd(iy1,jy2);
 242             dz12             = _mm_sub_pd(iz1,jz2);
 243             dx20             = _mm_sub_pd(ix2,jx0);
 244             dy20             = _mm_sub_pd(iy2,jy0);
 245             dz20             = _mm_sub_pd(iz2,jz0);
 246             dx21             = _mm_sub_pd(ix2,jx1);
 247             dy21             = _mm_sub_pd(iy2,jy1);
 248             dz21             = _mm_sub_pd(iz2,jz1);
 249             dx22             = _mm_sub_pd(ix2,jx2);
 250             dy22             = _mm_sub_pd(iy2,jy2);
 251             dz22             = _mm_sub_pd(iz2,jz2);
 252
 253             /* Calculate squared distance and things based on it */
 254             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 255             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 256             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 257             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 258             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 259             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 260             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 261             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 262             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 263
 264             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 265             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 266             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 267             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 268             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 269             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 270             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 271             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 272             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 273
 274             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 275             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 276             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 277             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 278             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 279             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 280             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 281             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 282             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 283
 284             fjx0             = _mm_setzero_pd();
 285             fjy0             = _mm_setzero_pd();
 286             fjz0             = _mm_setzero_pd();
 287             fjx1             = _mm_setzero_pd();
 288             fjy1             = _mm_setzero_pd();
 289             fjz1             = _mm_setzero_pd();
 290             fjx2             = _mm_setzero_pd();
 291             fjy2             = _mm_setzero_pd();
 292             fjz2             = _mm_setzero_pd();
 293
 294             /**************************
 295              * CALCULATE INTERACTIONS *
 296              **************************/
 297
 298             if (gmx_mm_any_lt(rsq00,rcutoff2))
 299             {
 300
 301             r00              = _mm_mul_pd(rsq00,rinv00);
 302
 303             /* Calculate table index by multiplying r with table scale and truncate to integer */
 304             rt               = _mm_mul_pd(r00,vftabscale);
 305             vfitab           = _mm_cvttpd_epi32(rt);
 306             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 307             vfitab           = _mm_slli_epi32(vfitab,3);
 308
 309             /* REACTION-FIELD ELECTROSTATICS */
 310             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 311             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 312
 313             /* CUBIC SPLINE TABLE DISPERSION */
 314             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 315             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 316             GMX_MM_TRANSPOSE2_PD(Y,F);
 317             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 318             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 319             GMX_MM_TRANSPOSE2_PD(G,H);
 320             Heps             = _mm_mul_pd(vfeps,H);
 321             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 322             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 323             vvdw6            = _mm_mul_pd(c6_00,VV);
 324             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 325             fvdw6            = _mm_mul_pd(c6_00,FF);
 326
 327             /* CUBIC SPLINE TABLE REPULSION */
 328             vfitab           = _mm_add_epi32(vfitab,ifour);
 329             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 330             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
 331             GMX_MM_TRANSPOSE2_PD(Y,F);
 332             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 333             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
 334             GMX_MM_TRANSPOSE2_PD(G,H);
 335             Heps             = _mm_mul_pd(vfeps,H);
 336             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 337             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 338             vvdw12           = _mm_mul_pd(c12_00,VV);
 339             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 340             fvdw12           = _mm_mul_pd(c12_00,FF);
 341             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 342             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 343
 344             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velec            = _mm_and_pd(velec,cutoff_mask);
 348             velecsum         = _mm_add_pd(velecsum,velec);
 349             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 350             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 351
 352             fscal            = _mm_add_pd(felec,fvdw);
 353
 354             fscal            = _mm_and_pd(fscal,cutoff_mask);
 355
 356             /* Calculate temporary vectorial force */
 357             tx               = _mm_mul_pd(fscal,dx00);
 358             ty               = _mm_mul_pd(fscal,dy00);
 359             tz               = _mm_mul_pd(fscal,dz00);
 360
 361             /* Update vectorial force */
 362             fix0             = _mm_add_pd(fix0,tx);
 363             fiy0             = _mm_add_pd(fiy0,ty);
 364             fiz0             = _mm_add_pd(fiz0,tz);
 365
 366             fjx0             = _mm_add_pd(fjx0,tx);
 367             fjy0             = _mm_add_pd(fjy0,ty);
 368             fjz0             = _mm_add_pd(fjz0,tz);
 369
 370             }
 371
 372             /**************************
 373              * CALCULATE INTERACTIONS *
 374              **************************/
 375
 376             if (gmx_mm_any_lt(rsq01,rcutoff2))
 377             {
 378
 379             /* REACTION-FIELD ELECTROSTATICS */
 380             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 381             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 382
 383             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 384
 385             /* Update potential sum for this i atom from the interaction with this j atom. */
 386             velec            = _mm_and_pd(velec,cutoff_mask);
 387             velecsum         = _mm_add_pd(velecsum,velec);
 388
 389             fscal            = felec;
 390
 391             fscal            = _mm_and_pd(fscal,cutoff_mask);
 392
 393             /* Calculate temporary vectorial force */
 394             tx               = _mm_mul_pd(fscal,dx01);
 395             ty               = _mm_mul_pd(fscal,dy01);
 396             tz               = _mm_mul_pd(fscal,dz01);
 397
 398             /* Update vectorial force */
 399             fix0             = _mm_add_pd(fix0,tx);
 400             fiy0             = _mm_add_pd(fiy0,ty);
 401             fiz0             = _mm_add_pd(fiz0,tz);
 402
 403             fjx1             = _mm_add_pd(fjx1,tx);
 404             fjy1             = _mm_add_pd(fjy1,ty);
 405             fjz1             = _mm_add_pd(fjz1,tz);
 406
 407             }
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             if (gmx_mm_any_lt(rsq02,rcutoff2))
 414             {
 415
 416             /* REACTION-FIELD ELECTROSTATICS */
 417             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 418             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 419
 420             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velec            = _mm_and_pd(velec,cutoff_mask);
 424             velecsum         = _mm_add_pd(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             fscal            = _mm_and_pd(fscal,cutoff_mask);
 429
 430             /* Calculate temporary vectorial force */
 431             tx               = _mm_mul_pd(fscal,dx02);
 432             ty               = _mm_mul_pd(fscal,dy02);
 433             tz               = _mm_mul_pd(fscal,dz02);
 434
 435             /* Update vectorial force */
 436             fix0             = _mm_add_pd(fix0,tx);
 437             fiy0             = _mm_add_pd(fiy0,ty);
 438             fiz0             = _mm_add_pd(fiz0,tz);
 439
 440             fjx2             = _mm_add_pd(fjx2,tx);
 441             fjy2             = _mm_add_pd(fjy2,ty);
 442             fjz2             = _mm_add_pd(fjz2,tz);
 443
 444             }
 445
 446             /**************************
 447              * CALCULATE INTERACTIONS *
 448              **************************/
 449
 450             if (gmx_mm_any_lt(rsq10,rcutoff2))
 451             {
 452
 453             /* REACTION-FIELD ELECTROSTATICS */
 454             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 455             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 456
 457             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 458
 459             /* Update potential sum for this i atom from the interaction with this j atom. */
 460             velec            = _mm_and_pd(velec,cutoff_mask);
 461             velecsum         = _mm_add_pd(velecsum,velec);
 462
 463             fscal            = felec;
 464
 465             fscal            = _mm_and_pd(fscal,cutoff_mask);
 466
 467             /* Calculate temporary vectorial force */
 468             tx               = _mm_mul_pd(fscal,dx10);
 469             ty               = _mm_mul_pd(fscal,dy10);
 470             tz               = _mm_mul_pd(fscal,dz10);
 471
 472             /* Update vectorial force */
 473             fix1             = _mm_add_pd(fix1,tx);
 474             fiy1             = _mm_add_pd(fiy1,ty);
 475             fiz1             = _mm_add_pd(fiz1,tz);
 476
 477             fjx0             = _mm_add_pd(fjx0,tx);
 478             fjy0             = _mm_add_pd(fjy0,ty);
 479             fjz0             = _mm_add_pd(fjz0,tz);
 480
 481             }
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             if (gmx_mm_any_lt(rsq11,rcutoff2))
 488             {
 489
 490             /* REACTION-FIELD ELECTROSTATICS */
 491             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 492             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 493
 494             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 495
 496             /* Update potential sum for this i atom from the interaction with this j atom. */
 497             velec            = _mm_and_pd(velec,cutoff_mask);
 498             velecsum         = _mm_add_pd(velecsum,velec);
 499
 500             fscal            = felec;
 501
 502             fscal            = _mm_and_pd(fscal,cutoff_mask);
 503
 504             /* Calculate temporary vectorial force */
 505             tx               = _mm_mul_pd(fscal,dx11);
 506             ty               = _mm_mul_pd(fscal,dy11);
 507             tz               = _mm_mul_pd(fscal,dz11);
 508
 509             /* Update vectorial force */
 510             fix1             = _mm_add_pd(fix1,tx);
 511             fiy1             = _mm_add_pd(fiy1,ty);
 512             fiz1             = _mm_add_pd(fiz1,tz);
 513
 514             fjx1             = _mm_add_pd(fjx1,tx);
 515             fjy1             = _mm_add_pd(fjy1,ty);
 516             fjz1             = _mm_add_pd(fjz1,tz);
 517
 518             }
 519
 520             /**************************
 521              * CALCULATE INTERACTIONS *
 522              **************************/
 523
 524             if (gmx_mm_any_lt(rsq12,rcutoff2))
 525             {
 526
 527             /* REACTION-FIELD ELECTROSTATICS */
 528             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
 529             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
 530
 531             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 532
 533             /* Update potential sum for this i atom from the interaction with this j atom. */
 534             velec            = _mm_and_pd(velec,cutoff_mask);
 535             velecsum         = _mm_add_pd(velecsum,velec);
 536
 537             fscal            = felec;
 538
 539             fscal            = _mm_and_pd(fscal,cutoff_mask);
 540
 541             /* Calculate temporary vectorial force */
 542             tx               = _mm_mul_pd(fscal,dx12);
 543             ty               = _mm_mul_pd(fscal,dy12);
 544             tz               = _mm_mul_pd(fscal,dz12);
 545
 546             /* Update vectorial force */
 547             fix1             = _mm_add_pd(fix1,tx);
 548             fiy1             = _mm_add_pd(fiy1,ty);
 549             fiz1             = _mm_add_pd(fiz1,tz);
 550
 551             fjx2             = _mm_add_pd(fjx2,tx);
 552             fjy2             = _mm_add_pd(fjy2,ty);
 553             fjz2             = _mm_add_pd(fjz2,tz);
 554
 555             }
 556
 557             /**************************
 558              * CALCULATE INTERACTIONS *
 559              **************************/
 560
 561             if (gmx_mm_any_lt(rsq20,rcutoff2))
 562             {
 563
 564             /* REACTION-FIELD ELECTROSTATICS */
 565             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
 566             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
 567
 568             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 569
 570             /* Update potential sum for this i atom from the interaction with this j atom. */
 571             velec            = _mm_and_pd(velec,cutoff_mask);
 572             velecsum         = _mm_add_pd(velecsum,velec);
 573
 574             fscal            = felec;
 575
 576             fscal            = _mm_and_pd(fscal,cutoff_mask);
 577
 578             /* Calculate temporary vectorial force */
 579             tx               = _mm_mul_pd(fscal,dx20);
 580             ty               = _mm_mul_pd(fscal,dy20);
 581             tz               = _mm_mul_pd(fscal,dz20);
 582
 583             /* Update vectorial force */
 584             fix2             = _mm_add_pd(fix2,tx);
 585             fiy2             = _mm_add_pd(fiy2,ty);
 586             fiz2             = _mm_add_pd(fiz2,tz);
 587
 588             fjx0             = _mm_add_pd(fjx0,tx);
 589             fjy0             = _mm_add_pd(fjy0,ty);
 590             fjz0             = _mm_add_pd(fjz0,tz);
 591
 592             }
 593
 594             /**************************
 595              * CALCULATE INTERACTIONS *
 596              **************************/
 597
 598             if (gmx_mm_any_lt(rsq21,rcutoff2))
 599             {
 600
 601             /* REACTION-FIELD ELECTROSTATICS */
 602             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
 603             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
 604
 605             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 606
 607             /* Update potential sum for this i atom from the interaction with this j atom. */
 608             velec            = _mm_and_pd(velec,cutoff_mask);
 609             velecsum         = _mm_add_pd(velecsum,velec);
 610
 611             fscal            = felec;
 612
 613             fscal            = _mm_and_pd(fscal,cutoff_mask);
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = _mm_mul_pd(fscal,dx21);
 617             ty               = _mm_mul_pd(fscal,dy21);
 618             tz               = _mm_mul_pd(fscal,dz21);
 619
 620             /* Update vectorial force */
 621             fix2             = _mm_add_pd(fix2,tx);
 622             fiy2             = _mm_add_pd(fiy2,ty);
 623             fiz2             = _mm_add_pd(fiz2,tz);
 624
 625             fjx1             = _mm_add_pd(fjx1,tx);
 626             fjy1             = _mm_add_pd(fjy1,ty);
 627             fjz1             = _mm_add_pd(fjz1,tz);
 628
 629             }
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             if (gmx_mm_any_lt(rsq22,rcutoff2))
 636             {
 637
 638             /* REACTION-FIELD ELECTROSTATICS */
 639             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
 640             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
 641
 642             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 643
 644             /* Update potential sum for this i atom from the interaction with this j atom. */
 645             velec            = _mm_and_pd(velec,cutoff_mask);
 646             velecsum         = _mm_add_pd(velecsum,velec);
 647
 648             fscal            = felec;
 649
 650             fscal            = _mm_and_pd(fscal,cutoff_mask);
 651
 652             /* Calculate temporary vectorial force */
 653             tx               = _mm_mul_pd(fscal,dx22);
 654             ty               = _mm_mul_pd(fscal,dy22);
 655             tz               = _mm_mul_pd(fscal,dz22);
 656
 657             /* Update vectorial force */
 658             fix2             = _mm_add_pd(fix2,tx);
 659             fiy2             = _mm_add_pd(fiy2,ty);
 660             fiz2             = _mm_add_pd(fiz2,tz);
 661
 662             fjx2             = _mm_add_pd(fjx2,tx);
 663             fjy2             = _mm_add_pd(fjy2,ty);
 664             fjz2             = _mm_add_pd(fjz2,tz);
 665
 666             }
 667
 668             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 669
 670             /* Inner loop uses 360 flops */
 671         }
 672
 673         if(jidx<j_index_end)
 674         {
 675
 676             jnrA             = jjnr[jidx];
 677             j_coord_offsetA  = DIM*jnrA;
 678
 679             /* load j atom coordinates */
 680             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 681                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 682
 683             /* Calculate displacement vector */
 684             dx00             = _mm_sub_pd(ix0,jx0);
 685             dy00             = _mm_sub_pd(iy0,jy0);
 686             dz00             = _mm_sub_pd(iz0,jz0);
 687             dx01             = _mm_sub_pd(ix0,jx1);
 688             dy01             = _mm_sub_pd(iy0,jy1);
 689             dz01             = _mm_sub_pd(iz0,jz1);
 690             dx02             = _mm_sub_pd(ix0,jx2);
 691             dy02             = _mm_sub_pd(iy0,jy2);
 692             dz02             = _mm_sub_pd(iz0,jz2);
 693             dx10             = _mm_sub_pd(ix1,jx0);
 694             dy10             = _mm_sub_pd(iy1,jy0);
 695             dz10             = _mm_sub_pd(iz1,jz0);
 696             dx11             = _mm_sub_pd(ix1,jx1);
 697             dy11             = _mm_sub_pd(iy1,jy1);
 698             dz11             = _mm_sub_pd(iz1,jz1);
 699             dx12             = _mm_sub_pd(ix1,jx2);
 700             dy12             = _mm_sub_pd(iy1,jy2);
 701             dz12             = _mm_sub_pd(iz1,jz2);
 702             dx20             = _mm_sub_pd(ix2,jx0);
 703             dy20             = _mm_sub_pd(iy2,jy0);
 704             dz20             = _mm_sub_pd(iz2,jz0);
 705             dx21             = _mm_sub_pd(ix2,jx1);
 706             dy21             = _mm_sub_pd(iy2,jy1);
 707             dz21             = _mm_sub_pd(iz2,jz1);
 708             dx22             = _mm_sub_pd(ix2,jx2);
 709             dy22             = _mm_sub_pd(iy2,jy2);
 710             dz22             = _mm_sub_pd(iz2,jz2);
 711
 712             /* Calculate squared distance and things based on it */
 713             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 714             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 715             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 716             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 717             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 718             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 719             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 720             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 721             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 722
 723             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 724             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 725             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 726             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 727             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 728             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 729             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 730             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 731             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 732
 733             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 734             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 735             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 736             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 737             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 738             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 739             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 740             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 741             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 742
 743             fjx0             = _mm_setzero_pd();
 744             fjy0             = _mm_setzero_pd();
 745             fjz0             = _mm_setzero_pd();
 746             fjx1             = _mm_setzero_pd();
 747             fjy1             = _mm_setzero_pd();
 748             fjz1             = _mm_setzero_pd();
 749             fjx2             = _mm_setzero_pd();
 750             fjy2             = _mm_setzero_pd();
 751             fjz2             = _mm_setzero_pd();
 752
 753             /**************************
 754              * CALCULATE INTERACTIONS *
 755              **************************/
 756
 757             if (gmx_mm_any_lt(rsq00,rcutoff2))
 758             {
 759
 760             r00              = _mm_mul_pd(rsq00,rinv00);
 761
 762             /* Calculate table index by multiplying r with table scale and truncate to integer */
 763             rt               = _mm_mul_pd(r00,vftabscale);
 764             vfitab           = _mm_cvttpd_epi32(rt);
 765             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
 766             vfitab           = _mm_slli_epi32(vfitab,3);
 767
 768             /* REACTION-FIELD ELECTROSTATICS */
 769             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
 770             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
 771
 772             /* CUBIC SPLINE TABLE DISPERSION */
 773             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 774             F                = _mm_setzero_pd();
 775             GMX_MM_TRANSPOSE2_PD(Y,F);
 776             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 777             H                = _mm_setzero_pd();
 778             GMX_MM_TRANSPOSE2_PD(G,H);
 779             Heps             = _mm_mul_pd(vfeps,H);
 780             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 781             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 782             vvdw6            = _mm_mul_pd(c6_00,VV);
 783             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 784             fvdw6            = _mm_mul_pd(c6_00,FF);
 785
 786             /* CUBIC SPLINE TABLE REPULSION */
 787             vfitab           = _mm_add_epi32(vfitab,ifour);
 788             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
 789             F                = _mm_setzero_pd();
 790             GMX_MM_TRANSPOSE2_PD(Y,F);
 791             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
 792             H                = _mm_setzero_pd();
 793             GMX_MM_TRANSPOSE2_PD(G,H);
 794             Heps             = _mm_mul_pd(vfeps,H);
 795             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
 796             VV               = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
 797             vvdw12           = _mm_mul_pd(c12_00,VV);
 798             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
 799             fvdw12           = _mm_mul_pd(c12_00,FF);
 800             vvdw             = _mm_add_pd(vvdw12,vvdw6);
 801             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
 802
 803             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             velec            = _mm_and_pd(velec,cutoff_mask);
 807             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 808             velecsum         = _mm_add_pd(velecsum,velec);
 809             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 810             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 811             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 812
 813             fscal            = _mm_add_pd(felec,fvdw);
 814
 815             fscal            = _mm_and_pd(fscal,cutoff_mask);
 816
 817             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 818
 819             /* Calculate temporary vectorial force */
 820             tx               = _mm_mul_pd(fscal,dx00);
 821             ty               = _mm_mul_pd(fscal,dy00);
 822             tz               = _mm_mul_pd(fscal,dz00);
 823
 824             /* Update vectorial force */
 825             fix0             = _mm_add_pd(fix0,tx);
 826             fiy0             = _mm_add_pd(fiy0,ty);
 827             fiz0             = _mm_add_pd(fiz0,tz);
 828
 829             fjx0             = _mm_add_pd(fjx0,tx);
 830             fjy0             = _mm_add_pd(fjy0,ty);
 831             fjz0             = _mm_add_pd(fjz0,tz);
 832
 833             }
 834
 835             /**************************
 836              * CALCULATE INTERACTIONS *
 837              **************************/
 838
 839             if (gmx_mm_any_lt(rsq01,rcutoff2))
 840             {
 841
 842             /* REACTION-FIELD ELECTROSTATICS */
 843             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
 844             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
 845
 846             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 847
 848             /* Update potential sum for this i atom from the interaction with this j atom. */
 849             velec            = _mm_and_pd(velec,cutoff_mask);
 850             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 851             velecsum         = _mm_add_pd(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_and_pd(fscal,cutoff_mask);
 856
 857             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 858
 859             /* Calculate temporary vectorial force */
 860             tx               = _mm_mul_pd(fscal,dx01);
 861             ty               = _mm_mul_pd(fscal,dy01);
 862             tz               = _mm_mul_pd(fscal,dz01);
 863
 864             /* Update vectorial force */
 865             fix0             = _mm_add_pd(fix0,tx);
 866             fiy0             = _mm_add_pd(fiy0,ty);
 867             fiz0             = _mm_add_pd(fiz0,tz);
 868
 869             fjx1             = _mm_add_pd(fjx1,tx);
 870             fjy1             = _mm_add_pd(fjy1,ty);
 871             fjz1             = _mm_add_pd(fjz1,tz);
 872
 873             }
 874
 875             /**************************
 876              * CALCULATE INTERACTIONS *
 877              **************************/
 878
 879             if (gmx_mm_any_lt(rsq02,rcutoff2))
 880             {
 881
 882             /* REACTION-FIELD ELECTROSTATICS */
 883             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
 884             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
 885
 886             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 887
 888             /* Update potential sum for this i atom from the interaction with this j atom. */
 889             velec            = _mm_and_pd(velec,cutoff_mask);
 890             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 891             velecsum         = _mm_add_pd(velecsum,velec);
 892
 893             fscal            = felec;
 894
 895             fscal            = _mm_and_pd(fscal,cutoff_mask);
 896
 897             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 898
 899             /* Calculate temporary vectorial force */
 900             tx               = _mm_mul_pd(fscal,dx02);
 901             ty               = _mm_mul_pd(fscal,dy02);
 902             tz               = _mm_mul_pd(fscal,dz02);
 903
 904             /* Update vectorial force */
 905             fix0             = _mm_add_pd(fix0,tx);
 906             fiy0             = _mm_add_pd(fiy0,ty);
 907             fiz0             = _mm_add_pd(fiz0,tz);
 908
 909             fjx2             = _mm_add_pd(fjx2,tx);
 910             fjy2             = _mm_add_pd(fjy2,ty);
 911             fjz2             = _mm_add_pd(fjz2,tz);
 912
 913             }
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             if (gmx_mm_any_lt(rsq10,rcutoff2))
 920             {
 921
 922             /* REACTION-FIELD ELECTROSTATICS */
 923             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
 924             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
 925
 926             cutoff_mask      = _mm_cmplt_pd(rsq10,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             /* Calculate temporary vectorial force */
 940             tx               = _mm_mul_pd(fscal,dx10);
 941             ty               = _mm_mul_pd(fscal,dy10);
 942             tz               = _mm_mul_pd(fscal,dz10);
 943
 944             /* Update vectorial force */
 945             fix1             = _mm_add_pd(fix1,tx);
 946             fiy1             = _mm_add_pd(fiy1,ty);
 947             fiz1             = _mm_add_pd(fiz1,tz);
 948
 949             fjx0             = _mm_add_pd(fjx0,tx);
 950             fjy0             = _mm_add_pd(fjy0,ty);
 951             fjz0             = _mm_add_pd(fjz0,tz);
 952
 953             }
 954
 955             /**************************
 956              * CALCULATE INTERACTIONS *
 957              **************************/
 958
 959             if (gmx_mm_any_lt(rsq11,rcutoff2))
 960             {
 961
 962             /* REACTION-FIELD ELECTROSTATICS */
 963             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
 964             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
 965
 966             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 967
 968             /* Update potential sum for this i atom from the interaction with this j atom. */
 969             velec            = _mm_and_pd(velec,cutoff_mask);
 970             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 971             velecsum         = _mm_add_pd(velecsum,velec);
 972
 973             fscal            = felec;
 974
 975             fscal            = _mm_and_pd(fscal,cutoff_mask);
 976
 977             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 978
 979             /* Calculate temporary vectorial force */
 980             tx               = _mm_mul_pd(fscal,dx11);
 981             ty               = _mm_mul_pd(fscal,dy11);
 982             tz               = _mm_mul_pd(fscal,dz11);
 983
 984             /* Update vectorial force */
 985             fix1             = _mm_add_pd(fix1,tx);
 986             fiy1             = _mm_add_pd(fiy1,ty);
 987             fiz1             = _mm_add_pd(fiz1,tz);
 988
 989             fjx1             = _mm_add_pd(fjx1,tx);
 990             fjy1             = _mm_add_pd(fjy1,ty);
 991             fjz1             = _mm_add_pd(fjz1,tz);
 992
 993             }
 994
 995             /**************************
 996              * CALCULATE INTERACTIONS *
 997              **************************/
 998
 999             if (gmx_mm_any_lt(rsq12,rcutoff2))
1000             {
1001
1002             /* REACTION-FIELD ELECTROSTATICS */
1003             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
1004             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1005
1006             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1007
1008             /* Update potential sum for this i atom from the interaction with this j atom. */
1009             velec            = _mm_and_pd(velec,cutoff_mask);
1010             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1011             velecsum         = _mm_add_pd(velecsum,velec);
1012
1013             fscal            = felec;
1014
1015             fscal            = _mm_and_pd(fscal,cutoff_mask);
1016
1017             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1018
1019             /* Calculate temporary vectorial force */
1020             tx               = _mm_mul_pd(fscal,dx12);
1021             ty               = _mm_mul_pd(fscal,dy12);
1022             tz               = _mm_mul_pd(fscal,dz12);
1023
1024             /* Update vectorial force */
1025             fix1             = _mm_add_pd(fix1,tx);
1026             fiy1             = _mm_add_pd(fiy1,ty);
1027             fiz1             = _mm_add_pd(fiz1,tz);
1028
1029             fjx2             = _mm_add_pd(fjx2,tx);
1030             fjy2             = _mm_add_pd(fjy2,ty);
1031             fjz2             = _mm_add_pd(fjz2,tz);
1032
1033             }
1034
1035             /**************************
1036              * CALCULATE INTERACTIONS *
1037              **************************/
1038
1039             if (gmx_mm_any_lt(rsq20,rcutoff2))
1040             {
1041
1042             /* REACTION-FIELD ELECTROSTATICS */
1043             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1044             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1045
1046             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1047
1048             /* Update potential sum for this i atom from the interaction with this j atom. */
1049             velec            = _mm_and_pd(velec,cutoff_mask);
1050             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1051             velecsum         = _mm_add_pd(velecsum,velec);
1052
1053             fscal            = felec;
1054
1055             fscal            = _mm_and_pd(fscal,cutoff_mask);
1056
1057             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1058
1059             /* Calculate temporary vectorial force */
1060             tx               = _mm_mul_pd(fscal,dx20);
1061             ty               = _mm_mul_pd(fscal,dy20);
1062             tz               = _mm_mul_pd(fscal,dz20);
1063
1064             /* Update vectorial force */
1065             fix2             = _mm_add_pd(fix2,tx);
1066             fiy2             = _mm_add_pd(fiy2,ty);
1067             fiz2             = _mm_add_pd(fiz2,tz);
1068
1069             fjx0             = _mm_add_pd(fjx0,tx);
1070             fjy0             = _mm_add_pd(fjy0,ty);
1071             fjz0             = _mm_add_pd(fjz0,tz);
1072
1073             }
1074
1075             /**************************
1076              * CALCULATE INTERACTIONS *
1077              **************************/
1078
1079             if (gmx_mm_any_lt(rsq21,rcutoff2))
1080             {
1081
1082             /* REACTION-FIELD ELECTROSTATICS */
1083             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1084             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1085
1086             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1087
1088             /* Update potential sum for this i atom from the interaction with this j atom. */
1089             velec            = _mm_and_pd(velec,cutoff_mask);
1090             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1091             velecsum         = _mm_add_pd(velecsum,velec);
1092
1093             fscal            = felec;
1094
1095             fscal            = _mm_and_pd(fscal,cutoff_mask);
1096
1097             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1098
1099             /* Calculate temporary vectorial force */
1100             tx               = _mm_mul_pd(fscal,dx21);
1101             ty               = _mm_mul_pd(fscal,dy21);
1102             tz               = _mm_mul_pd(fscal,dz21);
1103
1104             /* Update vectorial force */
1105             fix2             = _mm_add_pd(fix2,tx);
1106             fiy2             = _mm_add_pd(fiy2,ty);
1107             fiz2             = _mm_add_pd(fiz2,tz);
1108
1109             fjx1             = _mm_add_pd(fjx1,tx);
1110             fjy1             = _mm_add_pd(fjy1,ty);
1111             fjz1             = _mm_add_pd(fjz1,tz);
1112
1113             }
1114
1115             /**************************
1116              * CALCULATE INTERACTIONS *
1117              **************************/
1118
1119             if (gmx_mm_any_lt(rsq22,rcutoff2))
1120             {
1121
1122             /* REACTION-FIELD ELECTROSTATICS */
1123             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1124             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1125
1126             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1127
1128             /* Update potential sum for this i atom from the interaction with this j atom. */
1129             velec            = _mm_and_pd(velec,cutoff_mask);
1130             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1131             velecsum         = _mm_add_pd(velecsum,velec);
1132
1133             fscal            = felec;
1134
1135             fscal            = _mm_and_pd(fscal,cutoff_mask);
1136
1137             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1138
1139             /* Calculate temporary vectorial force */
1140             tx               = _mm_mul_pd(fscal,dx22);
1141             ty               = _mm_mul_pd(fscal,dy22);
1142             tz               = _mm_mul_pd(fscal,dz22);
1143
1144             /* Update vectorial force */
1145             fix2             = _mm_add_pd(fix2,tx);
1146             fiy2             = _mm_add_pd(fiy2,ty);
1147             fiz2             = _mm_add_pd(fiz2,tz);
1148
1149             fjx2             = _mm_add_pd(fjx2,tx);
1150             fjy2             = _mm_add_pd(fjy2,ty);
1151             fjz2             = _mm_add_pd(fjz2,tz);
1152
1153             }
1154
1155             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1156
1157             /* Inner loop uses 360 flops */
1158         }
1159
1160         /* End of innermost loop */
1161
1162         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1163                                               f+i_coord_offset,fshift+i_shift_offset);
1164
1165         ggid                        = gid[iidx];
1166         /* Update potential energies */
1167         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1168         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1169
1170         /* Increment number of inner iterations */
1171         inneriter                  += j_index_end - j_index_start;
1172
1173         /* Outer loop uses 20 flops */
1174     }
1175
1176     /* Increment number of outer iterations */
1177     outeriter        += nri;
1178
1179     /* Update outer/inner flops */
1180
1181     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*360);
1182 }
1183 /*
1184  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_double
1185  * Electrostatics interaction: ReactionField
1186  * VdW interaction:            CubicSplineTable
1187  * Geometry:                   Water3-Water3
1188  * Calculate force/pot:        Force
1189  */
1190 void
1191 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_double
1192                     (t_nblist                    * gmx_restrict       nlist,
1193                      rvec                        * gmx_restrict          xx,
1194                      rvec                        * gmx_restrict          ff,
1195                      t_forcerec                  * gmx_restrict          fr,
1196                      t_mdatoms                   * gmx_restrict     mdatoms,
1197                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1198                      t_nrnb                      * gmx_restrict        nrnb)
1199 {
1200     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1201      * just 0 for non-waters.
1202      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1203      * jnr indices corresponding to data put in the four positions in the SIMD register.
1204      */
1205     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1206     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1207     int              jnrA,jnrB;
1208     int              j_coord_offsetA,j_coord_offsetB;
1209     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1210     real             rcutoff_scalar;
1211     real             *shiftvec,*fshift,*x,*f;
1212     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1213     int              vdwioffset0;
1214     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1215     int              vdwioffset1;
1216     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1217     int              vdwioffset2;
1218     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1219     int              vdwjidx0A,vdwjidx0B;
1220     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1221     int              vdwjidx1A,vdwjidx1B;
1222     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1223     int              vdwjidx2A,vdwjidx2B;
1224     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1225     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1226     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1227     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1228     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1229     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1230     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1231     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1232     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1233     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1234     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1235     real             *charge;
1236     int              nvdwtype;
1237     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1238     int              *vdwtype;
1239     real             *vdwparam;
1240     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1241     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1242     __m128i          vfitab;
1243     __m128i          ifour       = _mm_set1_epi32(4);
1244     __m128d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1245     real             *vftab;
1246     __m128d          dummy_mask,cutoff_mask;
1247     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1248     __m128d          one     = _mm_set1_pd(1.0);
1249     __m128d          two     = _mm_set1_pd(2.0);
1250     x                = xx[0];
1251     f                = ff[0];
1252
1253     nri              = nlist->nri;
1254     iinr             = nlist->iinr;
1255     jindex           = nlist->jindex;
1256     jjnr             = nlist->jjnr;
1257     shiftidx         = nlist->shift;
1258     gid              = nlist->gid;
1259     shiftvec         = fr->shift_vec[0];
1260     fshift           = fr->fshift[0];
1261     facel            = _mm_set1_pd(fr->epsfac);
1262     charge           = mdatoms->chargeA;
1263     krf              = _mm_set1_pd(fr->ic->k_rf);
1264     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1265     crf              = _mm_set1_pd(fr->ic->c_rf);
1266     nvdwtype         = fr->ntype;
1267     vdwparam         = fr->nbfp;
1268     vdwtype          = mdatoms->typeA;
1269
1270     vftab            = kernel_data->table_vdw->data;
1271     vftabscale       = _mm_set1_pd(kernel_data->table_vdw->scale);
1272
1273     /* Setup water-specific parameters */
1274     inr              = nlist->iinr[0];
1275     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1276     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1277     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1278     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1279
1280     jq0              = _mm_set1_pd(charge[inr+0]);
1281     jq1              = _mm_set1_pd(charge[inr+1]);
1282     jq2              = _mm_set1_pd(charge[inr+2]);
1283     vdwjidx0A        = 2*vdwtype[inr+0];
1284     qq00             = _mm_mul_pd(iq0,jq0);
1285     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1286     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1287     qq01             = _mm_mul_pd(iq0,jq1);
1288     qq02             = _mm_mul_pd(iq0,jq2);
1289     qq10             = _mm_mul_pd(iq1,jq0);
1290     qq11             = _mm_mul_pd(iq1,jq1);
1291     qq12             = _mm_mul_pd(iq1,jq2);
1292     qq20             = _mm_mul_pd(iq2,jq0);
1293     qq21             = _mm_mul_pd(iq2,jq1);
1294     qq22             = _mm_mul_pd(iq2,jq2);
1295
1296     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1297     rcutoff_scalar   = fr->rcoulomb;
1298     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1299     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1300
1301     /* Avoid stupid compiler warnings */
1302     jnrA = jnrB = 0;
1303     j_coord_offsetA = 0;
1304     j_coord_offsetB = 0;
1305
1306     outeriter        = 0;
1307     inneriter        = 0;
1308
1309     /* Start outer loop over neighborlists */
1310     for(iidx=0; iidx<nri; iidx++)
1311     {
1312         /* Load shift vector for this list */
1313         i_shift_offset   = DIM*shiftidx[iidx];
1314
1315         /* Load limits for loop over neighbors */
1316         j_index_start    = jindex[iidx];
1317         j_index_end      = jindex[iidx+1];
1318
1319         /* Get outer coordinate index */
1320         inr              = iinr[iidx];
1321         i_coord_offset   = DIM*inr;
1322
1323         /* Load i particle coords and add shift vector */
1324         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1325                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1326
1327         fix0             = _mm_setzero_pd();
1328         fiy0             = _mm_setzero_pd();
1329         fiz0             = _mm_setzero_pd();
1330         fix1             = _mm_setzero_pd();
1331         fiy1             = _mm_setzero_pd();
1332         fiz1             = _mm_setzero_pd();
1333         fix2             = _mm_setzero_pd();
1334         fiy2             = _mm_setzero_pd();
1335         fiz2             = _mm_setzero_pd();
1336
1337         /* Start inner kernel loop */
1338         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1339         {
1340
1341             /* Get j neighbor index, and coordinate index */
1342             jnrA             = jjnr[jidx];
1343             jnrB             = jjnr[jidx+1];
1344             j_coord_offsetA  = DIM*jnrA;
1345             j_coord_offsetB  = DIM*jnrB;
1346
1347             /* load j atom coordinates */
1348             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1349                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1350
1351             /* Calculate displacement vector */
1352             dx00             = _mm_sub_pd(ix0,jx0);
1353             dy00             = _mm_sub_pd(iy0,jy0);
1354             dz00             = _mm_sub_pd(iz0,jz0);
1355             dx01             = _mm_sub_pd(ix0,jx1);
1356             dy01             = _mm_sub_pd(iy0,jy1);
1357             dz01             = _mm_sub_pd(iz0,jz1);
1358             dx02             = _mm_sub_pd(ix0,jx2);
1359             dy02             = _mm_sub_pd(iy0,jy2);
1360             dz02             = _mm_sub_pd(iz0,jz2);
1361             dx10             = _mm_sub_pd(ix1,jx0);
1362             dy10             = _mm_sub_pd(iy1,jy0);
1363             dz10             = _mm_sub_pd(iz1,jz0);
1364             dx11             = _mm_sub_pd(ix1,jx1);
1365             dy11             = _mm_sub_pd(iy1,jy1);
1366             dz11             = _mm_sub_pd(iz1,jz1);
1367             dx12             = _mm_sub_pd(ix1,jx2);
1368             dy12             = _mm_sub_pd(iy1,jy2);
1369             dz12             = _mm_sub_pd(iz1,jz2);
1370             dx20             = _mm_sub_pd(ix2,jx0);
1371             dy20             = _mm_sub_pd(iy2,jy0);
1372             dz20             = _mm_sub_pd(iz2,jz0);
1373             dx21             = _mm_sub_pd(ix2,jx1);
1374             dy21             = _mm_sub_pd(iy2,jy1);
1375             dz21             = _mm_sub_pd(iz2,jz1);
1376             dx22             = _mm_sub_pd(ix2,jx2);
1377             dy22             = _mm_sub_pd(iy2,jy2);
1378             dz22             = _mm_sub_pd(iz2,jz2);
1379
1380             /* Calculate squared distance and things based on it */
1381             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1382             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1383             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1384             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1385             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1386             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1387             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1388             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1389             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1390
1391             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1392             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1393             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1394             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1395             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1396             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1397             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1398             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1399             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1400
1401             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1402             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1403             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1404             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1405             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1406             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1407             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1408             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1409             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1410
1411             fjx0             = _mm_setzero_pd();
1412             fjy0             = _mm_setzero_pd();
1413             fjz0             = _mm_setzero_pd();
1414             fjx1             = _mm_setzero_pd();
1415             fjy1             = _mm_setzero_pd();
1416             fjz1             = _mm_setzero_pd();
1417             fjx2             = _mm_setzero_pd();
1418             fjy2             = _mm_setzero_pd();
1419             fjz2             = _mm_setzero_pd();
1420
1421             /**************************
1422              * CALCULATE INTERACTIONS *
1423              **************************/
1424
1425             if (gmx_mm_any_lt(rsq00,rcutoff2))
1426             {
1427
1428             r00              = _mm_mul_pd(rsq00,rinv00);
1429
1430             /* Calculate table index by multiplying r with table scale and truncate to integer */
1431             rt               = _mm_mul_pd(r00,vftabscale);
1432             vfitab           = _mm_cvttpd_epi32(rt);
1433             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1434             vfitab           = _mm_slli_epi32(vfitab,3);
1435
1436             /* REACTION-FIELD ELECTROSTATICS */
1437             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1438
1439             /* CUBIC SPLINE TABLE DISPERSION */
1440             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1441             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1442             GMX_MM_TRANSPOSE2_PD(Y,F);
1443             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1444             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1445             GMX_MM_TRANSPOSE2_PD(G,H);
1446             Heps             = _mm_mul_pd(vfeps,H);
1447             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1448             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1449             fvdw6            = _mm_mul_pd(c6_00,FF);
1450
1451             /* CUBIC SPLINE TABLE REPULSION */
1452             vfitab           = _mm_add_epi32(vfitab,ifour);
1453             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1454             F                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1455             GMX_MM_TRANSPOSE2_PD(Y,F);
1456             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1457             H                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1458             GMX_MM_TRANSPOSE2_PD(G,H);
1459             Heps             = _mm_mul_pd(vfeps,H);
1460             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1461             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1462             fvdw12           = _mm_mul_pd(c12_00,FF);
1463             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1464
1465             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1466
1467             fscal            = _mm_add_pd(felec,fvdw);
1468
1469             fscal            = _mm_and_pd(fscal,cutoff_mask);
1470
1471             /* Calculate temporary vectorial force */
1472             tx               = _mm_mul_pd(fscal,dx00);
1473             ty               = _mm_mul_pd(fscal,dy00);
1474             tz               = _mm_mul_pd(fscal,dz00);
1475
1476             /* Update vectorial force */
1477             fix0             = _mm_add_pd(fix0,tx);
1478             fiy0             = _mm_add_pd(fiy0,ty);
1479             fiz0             = _mm_add_pd(fiz0,tz);
1480
1481             fjx0             = _mm_add_pd(fjx0,tx);
1482             fjy0             = _mm_add_pd(fjy0,ty);
1483             fjz0             = _mm_add_pd(fjz0,tz);
1484
1485             }
1486
1487             /**************************
1488              * CALCULATE INTERACTIONS *
1489              **************************/
1490
1491             if (gmx_mm_any_lt(rsq01,rcutoff2))
1492             {
1493
1494             /* REACTION-FIELD ELECTROSTATICS */
1495             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1496
1497             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1498
1499             fscal            = felec;
1500
1501             fscal            = _mm_and_pd(fscal,cutoff_mask);
1502
1503             /* Calculate temporary vectorial force */
1504             tx               = _mm_mul_pd(fscal,dx01);
1505             ty               = _mm_mul_pd(fscal,dy01);
1506             tz               = _mm_mul_pd(fscal,dz01);
1507
1508             /* Update vectorial force */
1509             fix0             = _mm_add_pd(fix0,tx);
1510             fiy0             = _mm_add_pd(fiy0,ty);
1511             fiz0             = _mm_add_pd(fiz0,tz);
1512
1513             fjx1             = _mm_add_pd(fjx1,tx);
1514             fjy1             = _mm_add_pd(fjy1,ty);
1515             fjz1             = _mm_add_pd(fjz1,tz);
1516
1517             }
1518
1519             /**************************
1520              * CALCULATE INTERACTIONS *
1521              **************************/
1522
1523             if (gmx_mm_any_lt(rsq02,rcutoff2))
1524             {
1525
1526             /* REACTION-FIELD ELECTROSTATICS */
1527             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1528
1529             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1530
1531             fscal            = felec;
1532
1533             fscal            = _mm_and_pd(fscal,cutoff_mask);
1534
1535             /* Calculate temporary vectorial force */
1536             tx               = _mm_mul_pd(fscal,dx02);
1537             ty               = _mm_mul_pd(fscal,dy02);
1538             tz               = _mm_mul_pd(fscal,dz02);
1539
1540             /* Update vectorial force */
1541             fix0             = _mm_add_pd(fix0,tx);
1542             fiy0             = _mm_add_pd(fiy0,ty);
1543             fiz0             = _mm_add_pd(fiz0,tz);
1544
1545             fjx2             = _mm_add_pd(fjx2,tx);
1546             fjy2             = _mm_add_pd(fjy2,ty);
1547             fjz2             = _mm_add_pd(fjz2,tz);
1548
1549             }
1550
1551             /**************************
1552              * CALCULATE INTERACTIONS *
1553              **************************/
1554
1555             if (gmx_mm_any_lt(rsq10,rcutoff2))
1556             {
1557
1558             /* REACTION-FIELD ELECTROSTATICS */
1559             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1560
1561             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1562
1563             fscal            = felec;
1564
1565             fscal            = _mm_and_pd(fscal,cutoff_mask);
1566
1567             /* Calculate temporary vectorial force */
1568             tx               = _mm_mul_pd(fscal,dx10);
1569             ty               = _mm_mul_pd(fscal,dy10);
1570             tz               = _mm_mul_pd(fscal,dz10);
1571
1572             /* Update vectorial force */
1573             fix1             = _mm_add_pd(fix1,tx);
1574             fiy1             = _mm_add_pd(fiy1,ty);
1575             fiz1             = _mm_add_pd(fiz1,tz);
1576
1577             fjx0             = _mm_add_pd(fjx0,tx);
1578             fjy0             = _mm_add_pd(fjy0,ty);
1579             fjz0             = _mm_add_pd(fjz0,tz);
1580
1581             }
1582
1583             /**************************
1584              * CALCULATE INTERACTIONS *
1585              **************************/
1586
1587             if (gmx_mm_any_lt(rsq11,rcutoff2))
1588             {
1589
1590             /* REACTION-FIELD ELECTROSTATICS */
1591             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1592
1593             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1594
1595             fscal            = felec;
1596
1597             fscal            = _mm_and_pd(fscal,cutoff_mask);
1598
1599             /* Calculate temporary vectorial force */
1600             tx               = _mm_mul_pd(fscal,dx11);
1601             ty               = _mm_mul_pd(fscal,dy11);
1602             tz               = _mm_mul_pd(fscal,dz11);
1603
1604             /* Update vectorial force */
1605             fix1             = _mm_add_pd(fix1,tx);
1606             fiy1             = _mm_add_pd(fiy1,ty);
1607             fiz1             = _mm_add_pd(fiz1,tz);
1608
1609             fjx1             = _mm_add_pd(fjx1,tx);
1610             fjy1             = _mm_add_pd(fjy1,ty);
1611             fjz1             = _mm_add_pd(fjz1,tz);
1612
1613             }
1614
1615             /**************************
1616              * CALCULATE INTERACTIONS *
1617              **************************/
1618
1619             if (gmx_mm_any_lt(rsq12,rcutoff2))
1620             {
1621
1622             /* REACTION-FIELD ELECTROSTATICS */
1623             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1624
1625             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1626
1627             fscal            = felec;
1628
1629             fscal            = _mm_and_pd(fscal,cutoff_mask);
1630
1631             /* Calculate temporary vectorial force */
1632             tx               = _mm_mul_pd(fscal,dx12);
1633             ty               = _mm_mul_pd(fscal,dy12);
1634             tz               = _mm_mul_pd(fscal,dz12);
1635
1636             /* Update vectorial force */
1637             fix1             = _mm_add_pd(fix1,tx);
1638             fiy1             = _mm_add_pd(fiy1,ty);
1639             fiz1             = _mm_add_pd(fiz1,tz);
1640
1641             fjx2             = _mm_add_pd(fjx2,tx);
1642             fjy2             = _mm_add_pd(fjy2,ty);
1643             fjz2             = _mm_add_pd(fjz2,tz);
1644
1645             }
1646
1647             /**************************
1648              * CALCULATE INTERACTIONS *
1649              **************************/
1650
1651             if (gmx_mm_any_lt(rsq20,rcutoff2))
1652             {
1653
1654             /* REACTION-FIELD ELECTROSTATICS */
1655             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1656
1657             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1658
1659             fscal            = felec;
1660
1661             fscal            = _mm_and_pd(fscal,cutoff_mask);
1662
1663             /* Calculate temporary vectorial force */
1664             tx               = _mm_mul_pd(fscal,dx20);
1665             ty               = _mm_mul_pd(fscal,dy20);
1666             tz               = _mm_mul_pd(fscal,dz20);
1667
1668             /* Update vectorial force */
1669             fix2             = _mm_add_pd(fix2,tx);
1670             fiy2             = _mm_add_pd(fiy2,ty);
1671             fiz2             = _mm_add_pd(fiz2,tz);
1672
1673             fjx0             = _mm_add_pd(fjx0,tx);
1674             fjy0             = _mm_add_pd(fjy0,ty);
1675             fjz0             = _mm_add_pd(fjz0,tz);
1676
1677             }
1678
1679             /**************************
1680              * CALCULATE INTERACTIONS *
1681              **************************/
1682
1683             if (gmx_mm_any_lt(rsq21,rcutoff2))
1684             {
1685
1686             /* REACTION-FIELD ELECTROSTATICS */
1687             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1688
1689             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1690
1691             fscal            = felec;
1692
1693             fscal            = _mm_and_pd(fscal,cutoff_mask);
1694
1695             /* Calculate temporary vectorial force */
1696             tx               = _mm_mul_pd(fscal,dx21);
1697             ty               = _mm_mul_pd(fscal,dy21);
1698             tz               = _mm_mul_pd(fscal,dz21);
1699
1700             /* Update vectorial force */
1701             fix2             = _mm_add_pd(fix2,tx);
1702             fiy2             = _mm_add_pd(fiy2,ty);
1703             fiz2             = _mm_add_pd(fiz2,tz);
1704
1705             fjx1             = _mm_add_pd(fjx1,tx);
1706             fjy1             = _mm_add_pd(fjy1,ty);
1707             fjz1             = _mm_add_pd(fjz1,tz);
1708
1709             }
1710
1711             /**************************
1712              * CALCULATE INTERACTIONS *
1713              **************************/
1714
1715             if (gmx_mm_any_lt(rsq22,rcutoff2))
1716             {
1717
1718             /* REACTION-FIELD ELECTROSTATICS */
1719             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1720
1721             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1722
1723             fscal            = felec;
1724
1725             fscal            = _mm_and_pd(fscal,cutoff_mask);
1726
1727             /* Calculate temporary vectorial force */
1728             tx               = _mm_mul_pd(fscal,dx22);
1729             ty               = _mm_mul_pd(fscal,dy22);
1730             tz               = _mm_mul_pd(fscal,dz22);
1731
1732             /* Update vectorial force */
1733             fix2             = _mm_add_pd(fix2,tx);
1734             fiy2             = _mm_add_pd(fiy2,ty);
1735             fiz2             = _mm_add_pd(fiz2,tz);
1736
1737             fjx2             = _mm_add_pd(fjx2,tx);
1738             fjy2             = _mm_add_pd(fjy2,ty);
1739             fjz2             = _mm_add_pd(fjz2,tz);
1740
1741             }
1742
1743             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1744
1745             /* Inner loop uses 297 flops */
1746         }
1747
1748         if(jidx<j_index_end)
1749         {
1750
1751             jnrA             = jjnr[jidx];
1752             j_coord_offsetA  = DIM*jnrA;
1753
1754             /* load j atom coordinates */
1755             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1756                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1757
1758             /* Calculate displacement vector */
1759             dx00             = _mm_sub_pd(ix0,jx0);
1760             dy00             = _mm_sub_pd(iy0,jy0);
1761             dz00             = _mm_sub_pd(iz0,jz0);
1762             dx01             = _mm_sub_pd(ix0,jx1);
1763             dy01             = _mm_sub_pd(iy0,jy1);
1764             dz01             = _mm_sub_pd(iz0,jz1);
1765             dx02             = _mm_sub_pd(ix0,jx2);
1766             dy02             = _mm_sub_pd(iy0,jy2);
1767             dz02             = _mm_sub_pd(iz0,jz2);
1768             dx10             = _mm_sub_pd(ix1,jx0);
1769             dy10             = _mm_sub_pd(iy1,jy0);
1770             dz10             = _mm_sub_pd(iz1,jz0);
1771             dx11             = _mm_sub_pd(ix1,jx1);
1772             dy11             = _mm_sub_pd(iy1,jy1);
1773             dz11             = _mm_sub_pd(iz1,jz1);
1774             dx12             = _mm_sub_pd(ix1,jx2);
1775             dy12             = _mm_sub_pd(iy1,jy2);
1776             dz12             = _mm_sub_pd(iz1,jz2);
1777             dx20             = _mm_sub_pd(ix2,jx0);
1778             dy20             = _mm_sub_pd(iy2,jy0);
1779             dz20             = _mm_sub_pd(iz2,jz0);
1780             dx21             = _mm_sub_pd(ix2,jx1);
1781             dy21             = _mm_sub_pd(iy2,jy1);
1782             dz21             = _mm_sub_pd(iz2,jz1);
1783             dx22             = _mm_sub_pd(ix2,jx2);
1784             dy22             = _mm_sub_pd(iy2,jy2);
1785             dz22             = _mm_sub_pd(iz2,jz2);
1786
1787             /* Calculate squared distance and things based on it */
1788             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1789             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1790             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1791             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1792             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1793             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1794             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1795             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1796             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1797
1798             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1799             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1800             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1801             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1802             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1803             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1804             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1805             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1806             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1807
1808             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1809             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1810             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1811             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1812             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1813             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1814             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1815             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1816             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1817
1818             fjx0             = _mm_setzero_pd();
1819             fjy0             = _mm_setzero_pd();
1820             fjz0             = _mm_setzero_pd();
1821             fjx1             = _mm_setzero_pd();
1822             fjy1             = _mm_setzero_pd();
1823             fjz1             = _mm_setzero_pd();
1824             fjx2             = _mm_setzero_pd();
1825             fjy2             = _mm_setzero_pd();
1826             fjz2             = _mm_setzero_pd();
1827
1828             /**************************
1829              * CALCULATE INTERACTIONS *
1830              **************************/
1831
1832             if (gmx_mm_any_lt(rsq00,rcutoff2))
1833             {
1834
1835             r00              = _mm_mul_pd(rsq00,rinv00);
1836
1837             /* Calculate table index by multiplying r with table scale and truncate to integer */
1838             rt               = _mm_mul_pd(r00,vftabscale);
1839             vfitab           = _mm_cvttpd_epi32(rt);
1840             vfeps            = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1841             vfitab           = _mm_slli_epi32(vfitab,3);
1842
1843             /* REACTION-FIELD ELECTROSTATICS */
1844             felec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1845
1846             /* CUBIC SPLINE TABLE DISPERSION */
1847             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1848             F                = _mm_setzero_pd();
1849             GMX_MM_TRANSPOSE2_PD(Y,F);
1850             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1851             H                = _mm_setzero_pd();
1852             GMX_MM_TRANSPOSE2_PD(G,H);
1853             Heps             = _mm_mul_pd(vfeps,H);
1854             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1855             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1856             fvdw6            = _mm_mul_pd(c6_00,FF);
1857
1858             /* CUBIC SPLINE TABLE REPULSION */
1859             vfitab           = _mm_add_epi32(vfitab,ifour);
1860             Y                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1861             F                = _mm_setzero_pd();
1862             GMX_MM_TRANSPOSE2_PD(Y,F);
1863             G                = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1864             H                = _mm_setzero_pd();
1865             GMX_MM_TRANSPOSE2_PD(G,H);
1866             Heps             = _mm_mul_pd(vfeps,H);
1867             Fp               = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1868             FF               = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1869             fvdw12           = _mm_mul_pd(c12_00,FF);
1870             fvdw             = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1871
1872             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1873
1874             fscal            = _mm_add_pd(felec,fvdw);
1875
1876             fscal            = _mm_and_pd(fscal,cutoff_mask);
1877
1878             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1879
1880             /* Calculate temporary vectorial force */
1881             tx               = _mm_mul_pd(fscal,dx00);
1882             ty               = _mm_mul_pd(fscal,dy00);
1883             tz               = _mm_mul_pd(fscal,dz00);
1884
1885             /* Update vectorial force */
1886             fix0             = _mm_add_pd(fix0,tx);
1887             fiy0             = _mm_add_pd(fiy0,ty);
1888             fiz0             = _mm_add_pd(fiz0,tz);
1889
1890             fjx0             = _mm_add_pd(fjx0,tx);
1891             fjy0             = _mm_add_pd(fjy0,ty);
1892             fjz0             = _mm_add_pd(fjz0,tz);
1893
1894             }
1895
1896             /**************************
1897              * CALCULATE INTERACTIONS *
1898              **************************/
1899
1900             if (gmx_mm_any_lt(rsq01,rcutoff2))
1901             {
1902
1903             /* REACTION-FIELD ELECTROSTATICS */
1904             felec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1905
1906             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1907
1908             fscal            = felec;
1909
1910             fscal            = _mm_and_pd(fscal,cutoff_mask);
1911
1912             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1913
1914             /* Calculate temporary vectorial force */
1915             tx               = _mm_mul_pd(fscal,dx01);
1916             ty               = _mm_mul_pd(fscal,dy01);
1917             tz               = _mm_mul_pd(fscal,dz01);
1918
1919             /* Update vectorial force */
1920             fix0             = _mm_add_pd(fix0,tx);
1921             fiy0             = _mm_add_pd(fiy0,ty);
1922             fiz0             = _mm_add_pd(fiz0,tz);
1923
1924             fjx1             = _mm_add_pd(fjx1,tx);
1925             fjy1             = _mm_add_pd(fjy1,ty);
1926             fjz1             = _mm_add_pd(fjz1,tz);
1927
1928             }
1929
1930             /**************************
1931              * CALCULATE INTERACTIONS *
1932              **************************/
1933
1934             if (gmx_mm_any_lt(rsq02,rcutoff2))
1935             {
1936
1937             /* REACTION-FIELD ELECTROSTATICS */
1938             felec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1939
1940             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1941
1942             fscal            = felec;
1943
1944             fscal            = _mm_and_pd(fscal,cutoff_mask);
1945
1946             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1947
1948             /* Calculate temporary vectorial force */
1949             tx               = _mm_mul_pd(fscal,dx02);
1950             ty               = _mm_mul_pd(fscal,dy02);
1951             tz               = _mm_mul_pd(fscal,dz02);
1952
1953             /* Update vectorial force */
1954             fix0             = _mm_add_pd(fix0,tx);
1955             fiy0             = _mm_add_pd(fiy0,ty);
1956             fiz0             = _mm_add_pd(fiz0,tz);
1957
1958             fjx2             = _mm_add_pd(fjx2,tx);
1959             fjy2             = _mm_add_pd(fjy2,ty);
1960             fjz2             = _mm_add_pd(fjz2,tz);
1961
1962             }
1963
1964             /**************************
1965              * CALCULATE INTERACTIONS *
1966              **************************/
1967
1968             if (gmx_mm_any_lt(rsq10,rcutoff2))
1969             {
1970
1971             /* REACTION-FIELD ELECTROSTATICS */
1972             felec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1973
1974             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1975
1976             fscal            = felec;
1977
1978             fscal            = _mm_and_pd(fscal,cutoff_mask);
1979
1980             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1981
1982             /* Calculate temporary vectorial force */
1983             tx               = _mm_mul_pd(fscal,dx10);
1984             ty               = _mm_mul_pd(fscal,dy10);
1985             tz               = _mm_mul_pd(fscal,dz10);
1986
1987             /* Update vectorial force */
1988             fix1             = _mm_add_pd(fix1,tx);
1989             fiy1             = _mm_add_pd(fiy1,ty);
1990             fiz1             = _mm_add_pd(fiz1,tz);
1991
1992             fjx0             = _mm_add_pd(fjx0,tx);
1993             fjy0             = _mm_add_pd(fjy0,ty);
1994             fjz0             = _mm_add_pd(fjz0,tz);
1995
1996             }
1997
1998             /**************************
1999              * CALCULATE INTERACTIONS *
2000              **************************/
2001
2002             if (gmx_mm_any_lt(rsq11,rcutoff2))
2003             {
2004
2005             /* REACTION-FIELD ELECTROSTATICS */
2006             felec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
2007
2008             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2009
2010             fscal            = felec;
2011
2012             fscal            = _mm_and_pd(fscal,cutoff_mask);
2013
2014             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2015
2016             /* Calculate temporary vectorial force */
2017             tx               = _mm_mul_pd(fscal,dx11);
2018             ty               = _mm_mul_pd(fscal,dy11);
2019             tz               = _mm_mul_pd(fscal,dz11);
2020
2021             /* Update vectorial force */
2022             fix1             = _mm_add_pd(fix1,tx);
2023             fiy1             = _mm_add_pd(fiy1,ty);
2024             fiz1             = _mm_add_pd(fiz1,tz);
2025
2026             fjx1             = _mm_add_pd(fjx1,tx);
2027             fjy1             = _mm_add_pd(fjy1,ty);
2028             fjz1             = _mm_add_pd(fjz1,tz);
2029
2030             }
2031
2032             /**************************
2033              * CALCULATE INTERACTIONS *
2034              **************************/
2035
2036             if (gmx_mm_any_lt(rsq12,rcutoff2))
2037             {
2038
2039             /* REACTION-FIELD ELECTROSTATICS */
2040             felec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
2041
2042             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2043
2044             fscal            = felec;
2045
2046             fscal            = _mm_and_pd(fscal,cutoff_mask);
2047
2048             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2049
2050             /* Calculate temporary vectorial force */
2051             tx               = _mm_mul_pd(fscal,dx12);
2052             ty               = _mm_mul_pd(fscal,dy12);
2053             tz               = _mm_mul_pd(fscal,dz12);
2054
2055             /* Update vectorial force */
2056             fix1             = _mm_add_pd(fix1,tx);
2057             fiy1             = _mm_add_pd(fiy1,ty);
2058             fiz1             = _mm_add_pd(fiz1,tz);
2059
2060             fjx2             = _mm_add_pd(fjx2,tx);
2061             fjy2             = _mm_add_pd(fjy2,ty);
2062             fjz2             = _mm_add_pd(fjz2,tz);
2063
2064             }
2065
2066             /**************************
2067              * CALCULATE INTERACTIONS *
2068              **************************/
2069
2070             if (gmx_mm_any_lt(rsq20,rcutoff2))
2071             {
2072
2073             /* REACTION-FIELD ELECTROSTATICS */
2074             felec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2075
2076             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2077
2078             fscal            = felec;
2079
2080             fscal            = _mm_and_pd(fscal,cutoff_mask);
2081
2082             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2083
2084             /* Calculate temporary vectorial force */
2085             tx               = _mm_mul_pd(fscal,dx20);
2086             ty               = _mm_mul_pd(fscal,dy20);
2087             tz               = _mm_mul_pd(fscal,dz20);
2088
2089             /* Update vectorial force */
2090             fix2             = _mm_add_pd(fix2,tx);
2091             fiy2             = _mm_add_pd(fiy2,ty);
2092             fiz2             = _mm_add_pd(fiz2,tz);
2093
2094             fjx0             = _mm_add_pd(fjx0,tx);
2095             fjy0             = _mm_add_pd(fjy0,ty);
2096             fjz0             = _mm_add_pd(fjz0,tz);
2097
2098             }
2099
2100             /**************************
2101              * CALCULATE INTERACTIONS *
2102              **************************/
2103
2104             if (gmx_mm_any_lt(rsq21,rcutoff2))
2105             {
2106
2107             /* REACTION-FIELD ELECTROSTATICS */
2108             felec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2109
2110             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2111
2112             fscal            = felec;
2113
2114             fscal            = _mm_and_pd(fscal,cutoff_mask);
2115
2116             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2117
2118             /* Calculate temporary vectorial force */
2119             tx               = _mm_mul_pd(fscal,dx21);
2120             ty               = _mm_mul_pd(fscal,dy21);
2121             tz               = _mm_mul_pd(fscal,dz21);
2122
2123             /* Update vectorial force */
2124             fix2             = _mm_add_pd(fix2,tx);
2125             fiy2             = _mm_add_pd(fiy2,ty);
2126             fiz2             = _mm_add_pd(fiz2,tz);
2127
2128             fjx1             = _mm_add_pd(fjx1,tx);
2129             fjy1             = _mm_add_pd(fjy1,ty);
2130             fjz1             = _mm_add_pd(fjz1,tz);
2131
2132             }
2133
2134             /**************************
2135              * CALCULATE INTERACTIONS *
2136              **************************/
2137
2138             if (gmx_mm_any_lt(rsq22,rcutoff2))
2139             {
2140
2141             /* REACTION-FIELD ELECTROSTATICS */
2142             felec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2143
2144             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2145
2146             fscal            = felec;
2147
2148             fscal            = _mm_and_pd(fscal,cutoff_mask);
2149
2150             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2151
2152             /* Calculate temporary vectorial force */
2153             tx               = _mm_mul_pd(fscal,dx22);
2154             ty               = _mm_mul_pd(fscal,dy22);
2155             tz               = _mm_mul_pd(fscal,dz22);
2156
2157             /* Update vectorial force */
2158             fix2             = _mm_add_pd(fix2,tx);
2159             fiy2             = _mm_add_pd(fiy2,ty);
2160             fiz2             = _mm_add_pd(fiz2,tz);
2161
2162             fjx2             = _mm_add_pd(fjx2,tx);
2163             fjy2             = _mm_add_pd(fjy2,ty);
2164             fjz2             = _mm_add_pd(fjz2,tz);
2165
2166             }
2167
2168             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2169
2170             /* Inner loop uses 297 flops */
2171         }
2172
2173         /* End of innermost loop */
2174
2175         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2176                                               f+i_coord_offset,fshift+i_shift_offset);
2177
2178         /* Increment number of inner iterations */
2179         inneriter                  += j_index_end - j_index_start;
2180
2181         /* Outer loop uses 18 flops */
2182     }
2183
2184     /* Increment number of outer iterations */
2185     outeriter        += nri;
2186
2187     /* Update outer/inner flops */
2188
2189     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);
2190 }