src/gmxlib/nonbonded/nb_kernel_avx_128_fma_double/nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_avx_128_fma_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_128_fma_double.h"
  34 #include "kernelutil_x86_avx_128_fma_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_avx_128_fma_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB;
  61     int              j_coord_offsetA,j_coord_offsetB;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwjidx0A,vdwjidx0B;
  73     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  74     int              vdwjidx1A,vdwjidx1B;
  75     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  76     int              vdwjidx2A,vdwjidx2B;
  77     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  78     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  79     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  80     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  81     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  82     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  83     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  84     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  85     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  86     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  87     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
  88     real             *charge;
  89     int              nvdwtype;
  90     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  91     int              *vdwtype;
  92     real             *vdwparam;
  93     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
  94     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
  95     __m128d          dummy_mask,cutoff_mask;
  96     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
  97     __m128d          one     = _mm_set1_pd(1.0);
  98     __m128d          two     = _mm_set1_pd(2.0);
  99     x                = xx[0];
 100     f                = ff[0];
 101
 102     nri              = nlist->nri;
 103     iinr             = nlist->iinr;
 104     jindex           = nlist->jindex;
 105     jjnr             = nlist->jjnr;
 106     shiftidx         = nlist->shift;
 107     gid              = nlist->gid;
 108     shiftvec         = fr->shift_vec[0];
 109     fshift           = fr->fshift[0];
 110     facel            = _mm_set1_pd(fr->epsfac);
 111     charge           = mdatoms->chargeA;
 112     krf              = _mm_set1_pd(fr->ic->k_rf);
 113     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
 114     crf              = _mm_set1_pd(fr->ic->c_rf);
 115     nvdwtype         = fr->ntype;
 116     vdwparam         = fr->nbfp;
 117     vdwtype          = mdatoms->typeA;
 118
 119     /* Setup water-specific parameters */
 120     inr              = nlist->iinr[0];
 121     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 122     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 123     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 124     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 125
 126     jq0              = _mm_set1_pd(charge[inr+0]);
 127     jq1              = _mm_set1_pd(charge[inr+1]);
 128     jq2              = _mm_set1_pd(charge[inr+2]);
 129     vdwjidx0A        = 2*vdwtype[inr+0];
 130     qq00             = _mm_mul_pd(iq0,jq0);
 131     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 132     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 133     qq01             = _mm_mul_pd(iq0,jq1);
 134     qq02             = _mm_mul_pd(iq0,jq2);
 135     qq10             = _mm_mul_pd(iq1,jq0);
 136     qq11             = _mm_mul_pd(iq1,jq1);
 137     qq12             = _mm_mul_pd(iq1,jq2);
 138     qq20             = _mm_mul_pd(iq2,jq0);
 139     qq21             = _mm_mul_pd(iq2,jq1);
 140     qq22             = _mm_mul_pd(iq2,jq2);
 141
 142     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 143     rcutoff_scalar   = fr->rcoulomb;
 144     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 145     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 146
 147     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
 148     rvdw             = _mm_set1_pd(fr->rvdw);
 149
 150     /* Avoid stupid compiler warnings */
 151     jnrA = jnrB = 0;
 152     j_coord_offsetA = 0;
 153     j_coord_offsetB = 0;
 154
 155     outeriter        = 0;
 156     inneriter        = 0;
 157
 158     /* Start outer loop over neighborlists */
 159     for(iidx=0; iidx<nri; iidx++)
 160     {
 161         /* Load shift vector for this list */
 162         i_shift_offset   = DIM*shiftidx[iidx];
 163
 164         /* Load limits for loop over neighbors */
 165         j_index_start    = jindex[iidx];
 166         j_index_end      = jindex[iidx+1];
 167
 168         /* Get outer coordinate index */
 169         inr              = iinr[iidx];
 170         i_coord_offset   = DIM*inr;
 171
 172         /* Load i particle coords and add shift vector */
 173         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 174                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 175
 176         fix0             = _mm_setzero_pd();
 177         fiy0             = _mm_setzero_pd();
 178         fiz0             = _mm_setzero_pd();
 179         fix1             = _mm_setzero_pd();
 180         fiy1             = _mm_setzero_pd();
 181         fiz1             = _mm_setzero_pd();
 182         fix2             = _mm_setzero_pd();
 183         fiy2             = _mm_setzero_pd();
 184         fiz2             = _mm_setzero_pd();
 185
 186         /* Reset potential sums */
 187         velecsum         = _mm_setzero_pd();
 188         vvdwsum          = _mm_setzero_pd();
 189
 190         /* Start inner kernel loop */
 191         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 192         {
 193
 194             /* Get j neighbor index, and coordinate index */
 195             jnrA             = jjnr[jidx];
 196             jnrB             = jjnr[jidx+1];
 197             j_coord_offsetA  = DIM*jnrA;
 198             j_coord_offsetB  = DIM*jnrB;
 199
 200             /* load j atom coordinates */
 201             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 202                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 203
 204             /* Calculate displacement vector */
 205             dx00             = _mm_sub_pd(ix0,jx0);
 206             dy00             = _mm_sub_pd(iy0,jy0);
 207             dz00             = _mm_sub_pd(iz0,jz0);
 208             dx01             = _mm_sub_pd(ix0,jx1);
 209             dy01             = _mm_sub_pd(iy0,jy1);
 210             dz01             = _mm_sub_pd(iz0,jz1);
 211             dx02             = _mm_sub_pd(ix0,jx2);
 212             dy02             = _mm_sub_pd(iy0,jy2);
 213             dz02             = _mm_sub_pd(iz0,jz2);
 214             dx10             = _mm_sub_pd(ix1,jx0);
 215             dy10             = _mm_sub_pd(iy1,jy0);
 216             dz10             = _mm_sub_pd(iz1,jz0);
 217             dx11             = _mm_sub_pd(ix1,jx1);
 218             dy11             = _mm_sub_pd(iy1,jy1);
 219             dz11             = _mm_sub_pd(iz1,jz1);
 220             dx12             = _mm_sub_pd(ix1,jx2);
 221             dy12             = _mm_sub_pd(iy1,jy2);
 222             dz12             = _mm_sub_pd(iz1,jz2);
 223             dx20             = _mm_sub_pd(ix2,jx0);
 224             dy20             = _mm_sub_pd(iy2,jy0);
 225             dz20             = _mm_sub_pd(iz2,jz0);
 226             dx21             = _mm_sub_pd(ix2,jx1);
 227             dy21             = _mm_sub_pd(iy2,jy1);
 228             dz21             = _mm_sub_pd(iz2,jz1);
 229             dx22             = _mm_sub_pd(ix2,jx2);
 230             dy22             = _mm_sub_pd(iy2,jy2);
 231             dz22             = _mm_sub_pd(iz2,jz2);
 232
 233             /* Calculate squared distance and things based on it */
 234             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 235             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 236             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 237             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 238             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 239             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 240             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 241             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 242             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 243
 244             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 245             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 246             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 247             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 248             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 249             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 250             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 251             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 252             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 253
 254             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 255             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 256             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 257             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 258             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 259             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 260             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 261             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 262             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 263
 264             fjx0             = _mm_setzero_pd();
 265             fjy0             = _mm_setzero_pd();
 266             fjz0             = _mm_setzero_pd();
 267             fjx1             = _mm_setzero_pd();
 268             fjy1             = _mm_setzero_pd();
 269             fjz1             = _mm_setzero_pd();
 270             fjx2             = _mm_setzero_pd();
 271             fjy2             = _mm_setzero_pd();
 272             fjz2             = _mm_setzero_pd();
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             if (gmx_mm_any_lt(rsq00,rcutoff2))
 279             {
 280
 281             /* REACTION-FIELD ELECTROSTATICS */
 282             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 283             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 284
 285             /* LENNARD-JONES DISPERSION/REPULSION */
 286
 287             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 288             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 289             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 290             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 291                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 292             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 293
 294             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 295
 296             /* Update potential sum for this i atom from the interaction with this j atom. */
 297             velec            = _mm_and_pd(velec,cutoff_mask);
 298             velecsum         = _mm_add_pd(velecsum,velec);
 299             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 300             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 301
 302             fscal            = _mm_add_pd(felec,fvdw);
 303
 304             fscal            = _mm_and_pd(fscal,cutoff_mask);
 305
 306             /* Update vectorial force */
 307             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 308             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 309             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 310
 311             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 312             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 313             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 314
 315             }
 316
 317             /**************************
 318              * CALCULATE INTERACTIONS *
 319              **************************/
 320
 321             if (gmx_mm_any_lt(rsq01,rcutoff2))
 322             {
 323
 324             /* REACTION-FIELD ELECTROSTATICS */
 325             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 326             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
 327
 328             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 329
 330             /* Update potential sum for this i atom from the interaction with this j atom. */
 331             velec            = _mm_and_pd(velec,cutoff_mask);
 332             velecsum         = _mm_add_pd(velecsum,velec);
 333
 334             fscal            = felec;
 335
 336             fscal            = _mm_and_pd(fscal,cutoff_mask);
 337
 338             /* Update vectorial force */
 339             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 340             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 341             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 342
 343             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 344             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 345             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 346
 347             }
 348
 349             /**************************
 350              * CALCULATE INTERACTIONS *
 351              **************************/
 352
 353             if (gmx_mm_any_lt(rsq02,rcutoff2))
 354             {
 355
 356             /* REACTION-FIELD ELECTROSTATICS */
 357             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 358             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
 359
 360             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 361
 362             /* Update potential sum for this i atom from the interaction with this j atom. */
 363             velec            = _mm_and_pd(velec,cutoff_mask);
 364             velecsum         = _mm_add_pd(velecsum,velec);
 365
 366             fscal            = felec;
 367
 368             fscal            = _mm_and_pd(fscal,cutoff_mask);
 369
 370             /* Update vectorial force */
 371             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 372             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 373             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 374
 375             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 376             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 377             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 378
 379             }
 380
 381             /**************************
 382              * CALCULATE INTERACTIONS *
 383              **************************/
 384
 385             if (gmx_mm_any_lt(rsq10,rcutoff2))
 386             {
 387
 388             /* REACTION-FIELD ELECTROSTATICS */
 389             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 390             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 391
 392             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 393
 394             /* Update potential sum for this i atom from the interaction with this j atom. */
 395             velec            = _mm_and_pd(velec,cutoff_mask);
 396             velecsum         = _mm_add_pd(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400             fscal            = _mm_and_pd(fscal,cutoff_mask);
 401
 402             /* Update vectorial force */
 403             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 404             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 405             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 406
 407             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 408             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 409             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 410
 411             }
 412
 413             /**************************
 414              * CALCULATE INTERACTIONS *
 415              **************************/
 416
 417             if (gmx_mm_any_lt(rsq11,rcutoff2))
 418             {
 419
 420             /* REACTION-FIELD ELECTROSTATICS */
 421             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 422             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 423
 424             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 425
 426             /* Update potential sum for this i atom from the interaction with this j atom. */
 427             velec            = _mm_and_pd(velec,cutoff_mask);
 428             velecsum         = _mm_add_pd(velecsum,velec);
 429
 430             fscal            = felec;
 431
 432             fscal            = _mm_and_pd(fscal,cutoff_mask);
 433
 434             /* Update vectorial force */
 435             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 436             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 437             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 438
 439             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 440             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 441             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 442
 443             }
 444
 445             /**************************
 446              * CALCULATE INTERACTIONS *
 447              **************************/
 448
 449             if (gmx_mm_any_lt(rsq12,rcutoff2))
 450             {
 451
 452             /* REACTION-FIELD ELECTROSTATICS */
 453             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 454             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 455
 456             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velec            = _mm_and_pd(velec,cutoff_mask);
 460             velecsum         = _mm_add_pd(velecsum,velec);
 461
 462             fscal            = felec;
 463
 464             fscal            = _mm_and_pd(fscal,cutoff_mask);
 465
 466             /* Update vectorial force */
 467             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 468             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 469             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 470
 471             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 472             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 473             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 474
 475             }
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             if (gmx_mm_any_lt(rsq20,rcutoff2))
 482             {
 483
 484             /* REACTION-FIELD ELECTROSTATICS */
 485             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 486             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 487
 488             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 489
 490             /* Update potential sum for this i atom from the interaction with this j atom. */
 491             velec            = _mm_and_pd(velec,cutoff_mask);
 492             velecsum         = _mm_add_pd(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496             fscal            = _mm_and_pd(fscal,cutoff_mask);
 497
 498             /* Update vectorial force */
 499             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 500             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 501             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 502
 503             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 504             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 505             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 506
 507             }
 508
 509             /**************************
 510              * CALCULATE INTERACTIONS *
 511              **************************/
 512
 513             if (gmx_mm_any_lt(rsq21,rcutoff2))
 514             {
 515
 516             /* REACTION-FIELD ELECTROSTATICS */
 517             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 518             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 519
 520             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velec            = _mm_and_pd(velec,cutoff_mask);
 524             velecsum         = _mm_add_pd(velecsum,velec);
 525
 526             fscal            = felec;
 527
 528             fscal            = _mm_and_pd(fscal,cutoff_mask);
 529
 530             /* Update vectorial force */
 531             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 532             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 533             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 534
 535             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 536             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 537             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 538
 539             }
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             if (gmx_mm_any_lt(rsq22,rcutoff2))
 546             {
 547
 548             /* REACTION-FIELD ELECTROSTATICS */
 549             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 550             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 551
 552             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 553
 554             /* Update potential sum for this i atom from the interaction with this j atom. */
 555             velec            = _mm_and_pd(velec,cutoff_mask);
 556             velecsum         = _mm_add_pd(velecsum,velec);
 557
 558             fscal            = felec;
 559
 560             fscal            = _mm_and_pd(fscal,cutoff_mask);
 561
 562             /* Update vectorial force */
 563             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 564             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 565             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 566
 567             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 568             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 569             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 570
 571             }
 572
 573             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 574
 575             /* Inner loop uses 369 flops */
 576         }
 577
 578         if(jidx<j_index_end)
 579         {
 580
 581             jnrA             = jjnr[jidx];
 582             j_coord_offsetA  = DIM*jnrA;
 583
 584             /* load j atom coordinates */
 585             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 586                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 587
 588             /* Calculate displacement vector */
 589             dx00             = _mm_sub_pd(ix0,jx0);
 590             dy00             = _mm_sub_pd(iy0,jy0);
 591             dz00             = _mm_sub_pd(iz0,jz0);
 592             dx01             = _mm_sub_pd(ix0,jx1);
 593             dy01             = _mm_sub_pd(iy0,jy1);
 594             dz01             = _mm_sub_pd(iz0,jz1);
 595             dx02             = _mm_sub_pd(ix0,jx2);
 596             dy02             = _mm_sub_pd(iy0,jy2);
 597             dz02             = _mm_sub_pd(iz0,jz2);
 598             dx10             = _mm_sub_pd(ix1,jx0);
 599             dy10             = _mm_sub_pd(iy1,jy0);
 600             dz10             = _mm_sub_pd(iz1,jz0);
 601             dx11             = _mm_sub_pd(ix1,jx1);
 602             dy11             = _mm_sub_pd(iy1,jy1);
 603             dz11             = _mm_sub_pd(iz1,jz1);
 604             dx12             = _mm_sub_pd(ix1,jx2);
 605             dy12             = _mm_sub_pd(iy1,jy2);
 606             dz12             = _mm_sub_pd(iz1,jz2);
 607             dx20             = _mm_sub_pd(ix2,jx0);
 608             dy20             = _mm_sub_pd(iy2,jy0);
 609             dz20             = _mm_sub_pd(iz2,jz0);
 610             dx21             = _mm_sub_pd(ix2,jx1);
 611             dy21             = _mm_sub_pd(iy2,jy1);
 612             dz21             = _mm_sub_pd(iz2,jz1);
 613             dx22             = _mm_sub_pd(ix2,jx2);
 614             dy22             = _mm_sub_pd(iy2,jy2);
 615             dz22             = _mm_sub_pd(iz2,jz2);
 616
 617             /* Calculate squared distance and things based on it */
 618             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 619             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 620             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 621             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 622             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 623             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 624             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 625             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 626             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 627
 628             rinv00           = gmx_mm_invsqrt_pd(rsq00);
 629             rinv01           = gmx_mm_invsqrt_pd(rsq01);
 630             rinv02           = gmx_mm_invsqrt_pd(rsq02);
 631             rinv10           = gmx_mm_invsqrt_pd(rsq10);
 632             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 633             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 634             rinv20           = gmx_mm_invsqrt_pd(rsq20);
 635             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 636             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 637
 638             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 639             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 640             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 641             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 642             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 643             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 644             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 645             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 646             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 647
 648             fjx0             = _mm_setzero_pd();
 649             fjy0             = _mm_setzero_pd();
 650             fjz0             = _mm_setzero_pd();
 651             fjx1             = _mm_setzero_pd();
 652             fjy1             = _mm_setzero_pd();
 653             fjz1             = _mm_setzero_pd();
 654             fjx2             = _mm_setzero_pd();
 655             fjy2             = _mm_setzero_pd();
 656             fjz2             = _mm_setzero_pd();
 657
 658             /**************************
 659              * CALCULATE INTERACTIONS *
 660              **************************/
 661
 662             if (gmx_mm_any_lt(rsq00,rcutoff2))
 663             {
 664
 665             /* REACTION-FIELD ELECTROSTATICS */
 666             velec            = _mm_mul_pd(qq00,_mm_sub_pd(_mm_macc_pd(krf,rsq00,rinv00),crf));
 667             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
 668
 669             /* LENNARD-JONES DISPERSION/REPULSION */
 670
 671             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 672             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 673             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 674             vvdw             = _mm_msub_pd(_mm_nmacc_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6),vvdw12),one_twelfth,
 675                                            _mm_mul_pd(_mm_nmacc_pd( c6_00,sh_vdw_invrcut6,vvdw6),one_sixth));
 676             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 677
 678             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 679
 680             /* Update potential sum for this i atom from the interaction with this j atom. */
 681             velec            = _mm_and_pd(velec,cutoff_mask);
 682             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 683             velecsum         = _mm_add_pd(velecsum,velec);
 684             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 685             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
 686             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 687
 688             fscal            = _mm_add_pd(felec,fvdw);
 689
 690             fscal            = _mm_and_pd(fscal,cutoff_mask);
 691
 692             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 693
 694             /* Update vectorial force */
 695             fix0             = _mm_macc_pd(dx00,fscal,fix0);
 696             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
 697             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
 698
 699             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
 700             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
 701             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
 702
 703             }
 704
 705             /**************************
 706              * CALCULATE INTERACTIONS *
 707              **************************/
 708
 709             if (gmx_mm_any_lt(rsq01,rcutoff2))
 710             {
 711
 712             /* REACTION-FIELD ELECTROSTATICS */
 713             velec            = _mm_mul_pd(qq01,_mm_sub_pd(_mm_macc_pd(krf,rsq01,rinv01),crf));
 714             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
 715
 716             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 717
 718             /* Update potential sum for this i atom from the interaction with this j atom. */
 719             velec            = _mm_and_pd(velec,cutoff_mask);
 720             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 721             velecsum         = _mm_add_pd(velecsum,velec);
 722
 723             fscal            = felec;
 724
 725             fscal            = _mm_and_pd(fscal,cutoff_mask);
 726
 727             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 728
 729             /* Update vectorial force */
 730             fix0             = _mm_macc_pd(dx01,fscal,fix0);
 731             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
 732             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
 733
 734             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
 735             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
 736             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
 737
 738             }
 739
 740             /**************************
 741              * CALCULATE INTERACTIONS *
 742              **************************/
 743
 744             if (gmx_mm_any_lt(rsq02,rcutoff2))
 745             {
 746
 747             /* REACTION-FIELD ELECTROSTATICS */
 748             velec            = _mm_mul_pd(qq02,_mm_sub_pd(_mm_macc_pd(krf,rsq02,rinv02),crf));
 749             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
 750
 751             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 752
 753             /* Update potential sum for this i atom from the interaction with this j atom. */
 754             velec            = _mm_and_pd(velec,cutoff_mask);
 755             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 756             velecsum         = _mm_add_pd(velecsum,velec);
 757
 758             fscal            = felec;
 759
 760             fscal            = _mm_and_pd(fscal,cutoff_mask);
 761
 762             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 763
 764             /* Update vectorial force */
 765             fix0             = _mm_macc_pd(dx02,fscal,fix0);
 766             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
 767             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
 768
 769             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
 770             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
 771             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
 772
 773             }
 774
 775             /**************************
 776              * CALCULATE INTERACTIONS *
 777              **************************/
 778
 779             if (gmx_mm_any_lt(rsq10,rcutoff2))
 780             {
 781
 782             /* REACTION-FIELD ELECTROSTATICS */
 783             velec            = _mm_mul_pd(qq10,_mm_sub_pd(_mm_macc_pd(krf,rsq10,rinv10),crf));
 784             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
 785
 786             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 787
 788             /* Update potential sum for this i atom from the interaction with this j atom. */
 789             velec            = _mm_and_pd(velec,cutoff_mask);
 790             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 791             velecsum         = _mm_add_pd(velecsum,velec);
 792
 793             fscal            = felec;
 794
 795             fscal            = _mm_and_pd(fscal,cutoff_mask);
 796
 797             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 798
 799             /* Update vectorial force */
 800             fix1             = _mm_macc_pd(dx10,fscal,fix1);
 801             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
 802             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
 803
 804             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
 805             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
 806             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
 807
 808             }
 809
 810             /**************************
 811              * CALCULATE INTERACTIONS *
 812              **************************/
 813
 814             if (gmx_mm_any_lt(rsq11,rcutoff2))
 815             {
 816
 817             /* REACTION-FIELD ELECTROSTATICS */
 818             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
 819             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
 820
 821             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 822
 823             /* Update potential sum for this i atom from the interaction with this j atom. */
 824             velec            = _mm_and_pd(velec,cutoff_mask);
 825             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 826             velecsum         = _mm_add_pd(velecsum,velec);
 827
 828             fscal            = felec;
 829
 830             fscal            = _mm_and_pd(fscal,cutoff_mask);
 831
 832             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 833
 834             /* Update vectorial force */
 835             fix1             = _mm_macc_pd(dx11,fscal,fix1);
 836             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
 837             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
 838
 839             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
 840             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
 841             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
 842
 843             }
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             if (gmx_mm_any_lt(rsq12,rcutoff2))
 850             {
 851
 852             /* REACTION-FIELD ELECTROSTATICS */
 853             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
 854             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
 855
 856             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm_and_pd(velec,cutoff_mask);
 860             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 861             velecsum         = _mm_add_pd(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm_and_pd(fscal,cutoff_mask);
 866
 867             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 868
 869             /* Update vectorial force */
 870             fix1             = _mm_macc_pd(dx12,fscal,fix1);
 871             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
 872             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
 873
 874             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
 875             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
 876             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
 877
 878             }
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             if (gmx_mm_any_lt(rsq20,rcutoff2))
 885             {
 886
 887             /* REACTION-FIELD ELECTROSTATICS */
 888             velec            = _mm_mul_pd(qq20,_mm_sub_pd(_mm_macc_pd(krf,rsq20,rinv20),crf));
 889             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
 890
 891             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _mm_and_pd(velec,cutoff_mask);
 895             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 896             velecsum         = _mm_add_pd(velecsum,velec);
 897
 898             fscal            = felec;
 899
 900             fscal            = _mm_and_pd(fscal,cutoff_mask);
 901
 902             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 903
 904             /* Update vectorial force */
 905             fix2             = _mm_macc_pd(dx20,fscal,fix2);
 906             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
 907             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
 908
 909             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
 910             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
 911             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
 912
 913             }
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             if (gmx_mm_any_lt(rsq21,rcutoff2))
 920             {
 921
 922             /* REACTION-FIELD ELECTROSTATICS */
 923             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
 924             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
 925
 926             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 927
 928             /* Update potential sum for this i atom from the interaction with this j atom. */
 929             velec            = _mm_and_pd(velec,cutoff_mask);
 930             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 931             velecsum         = _mm_add_pd(velecsum,velec);
 932
 933             fscal            = felec;
 934
 935             fscal            = _mm_and_pd(fscal,cutoff_mask);
 936
 937             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 938
 939             /* Update vectorial force */
 940             fix2             = _mm_macc_pd(dx21,fscal,fix2);
 941             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
 942             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
 943
 944             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
 945             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
 946             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
 947
 948             }
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             if (gmx_mm_any_lt(rsq22,rcutoff2))
 955             {
 956
 957             /* REACTION-FIELD ELECTROSTATICS */
 958             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
 959             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
 960
 961             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 962
 963             /* Update potential sum for this i atom from the interaction with this j atom. */
 964             velec            = _mm_and_pd(velec,cutoff_mask);
 965             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 966             velecsum         = _mm_add_pd(velecsum,velec);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_and_pd(fscal,cutoff_mask);
 971
 972             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 973
 974             /* Update vectorial force */
 975             fix2             = _mm_macc_pd(dx22,fscal,fix2);
 976             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
 977             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
 978
 979             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
 980             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
 981             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
 982
 983             }
 984
 985             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 986
 987             /* Inner loop uses 369 flops */
 988         }
 989
 990         /* End of innermost loop */
 991
 992         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 993                                               f+i_coord_offset,fshift+i_shift_offset);
 994
 995         ggid                        = gid[iidx];
 996         /* Update potential energies */
 997         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
 998         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
 999
1000         /* Increment number of inner iterations */
1001         inneriter                  += j_index_end - j_index_start;
1002
1003         /* Outer loop uses 20 flops */
1004     }
1005
1006     /* Increment number of outer iterations */
1007     outeriter        += nri;
1008
1009     /* Update outer/inner flops */
1010
1011     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*369);
1012 }
1013 /*
1014  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1015  * Electrostatics interaction: ReactionField
1016  * VdW interaction:            LennardJones
1017  * Geometry:                   Water3-Water3
1018  * Calculate force/pot:        Force
1019  */
1020 void
1021 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_avx_128_fma_double
1022                     (t_nblist * gmx_restrict                nlist,
1023                      rvec * gmx_restrict                    xx,
1024                      rvec * gmx_restrict                    ff,
1025                      t_forcerec * gmx_restrict              fr,
1026                      t_mdatoms * gmx_restrict               mdatoms,
1027                      nb_kernel_data_t * gmx_restrict        kernel_data,
1028                      t_nrnb * gmx_restrict                  nrnb)
1029 {
1030     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1031      * just 0 for non-waters.
1032      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1033      * jnr indices corresponding to data put in the four positions in the SIMD register.
1034      */
1035     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1036     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1037     int              jnrA,jnrB;
1038     int              j_coord_offsetA,j_coord_offsetB;
1039     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1040     real             rcutoff_scalar;
1041     real             *shiftvec,*fshift,*x,*f;
1042     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1043     int              vdwioffset0;
1044     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1045     int              vdwioffset1;
1046     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1047     int              vdwioffset2;
1048     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1049     int              vdwjidx0A,vdwjidx0B;
1050     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1051     int              vdwjidx1A,vdwjidx1B;
1052     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1053     int              vdwjidx2A,vdwjidx2B;
1054     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1055     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1056     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1057     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1058     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1059     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1060     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1061     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1062     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1063     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1064     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1065     real             *charge;
1066     int              nvdwtype;
1067     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1068     int              *vdwtype;
1069     real             *vdwparam;
1070     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1071     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1072     __m128d          dummy_mask,cutoff_mask;
1073     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1074     __m128d          one     = _mm_set1_pd(1.0);
1075     __m128d          two     = _mm_set1_pd(2.0);
1076     x                = xx[0];
1077     f                = ff[0];
1078
1079     nri              = nlist->nri;
1080     iinr             = nlist->iinr;
1081     jindex           = nlist->jindex;
1082     jjnr             = nlist->jjnr;
1083     shiftidx         = nlist->shift;
1084     gid              = nlist->gid;
1085     shiftvec         = fr->shift_vec[0];
1086     fshift           = fr->fshift[0];
1087     facel            = _mm_set1_pd(fr->epsfac);
1088     charge           = mdatoms->chargeA;
1089     krf              = _mm_set1_pd(fr->ic->k_rf);
1090     krf2             = _mm_set1_pd(fr->ic->k_rf*2.0);
1091     crf              = _mm_set1_pd(fr->ic->c_rf);
1092     nvdwtype         = fr->ntype;
1093     vdwparam         = fr->nbfp;
1094     vdwtype          = mdatoms->typeA;
1095
1096     /* Setup water-specific parameters */
1097     inr              = nlist->iinr[0];
1098     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1099     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1100     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1101     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1102
1103     jq0              = _mm_set1_pd(charge[inr+0]);
1104     jq1              = _mm_set1_pd(charge[inr+1]);
1105     jq2              = _mm_set1_pd(charge[inr+2]);
1106     vdwjidx0A        = 2*vdwtype[inr+0];
1107     qq00             = _mm_mul_pd(iq0,jq0);
1108     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1109     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1110     qq01             = _mm_mul_pd(iq0,jq1);
1111     qq02             = _mm_mul_pd(iq0,jq2);
1112     qq10             = _mm_mul_pd(iq1,jq0);
1113     qq11             = _mm_mul_pd(iq1,jq1);
1114     qq12             = _mm_mul_pd(iq1,jq2);
1115     qq20             = _mm_mul_pd(iq2,jq0);
1116     qq21             = _mm_mul_pd(iq2,jq1);
1117     qq22             = _mm_mul_pd(iq2,jq2);
1118
1119     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1120     rcutoff_scalar   = fr->rcoulomb;
1121     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1122     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1123
1124     sh_vdw_invrcut6  = _mm_set1_pd(fr->ic->sh_invrc6);
1125     rvdw             = _mm_set1_pd(fr->rvdw);
1126
1127     /* Avoid stupid compiler warnings */
1128     jnrA = jnrB = 0;
1129     j_coord_offsetA = 0;
1130     j_coord_offsetB = 0;
1131
1132     outeriter        = 0;
1133     inneriter        = 0;
1134
1135     /* Start outer loop over neighborlists */
1136     for(iidx=0; iidx<nri; iidx++)
1137     {
1138         /* Load shift vector for this list */
1139         i_shift_offset   = DIM*shiftidx[iidx];
1140
1141         /* Load limits for loop over neighbors */
1142         j_index_start    = jindex[iidx];
1143         j_index_end      = jindex[iidx+1];
1144
1145         /* Get outer coordinate index */
1146         inr              = iinr[iidx];
1147         i_coord_offset   = DIM*inr;
1148
1149         /* Load i particle coords and add shift vector */
1150         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1151                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1152
1153         fix0             = _mm_setzero_pd();
1154         fiy0             = _mm_setzero_pd();
1155         fiz0             = _mm_setzero_pd();
1156         fix1             = _mm_setzero_pd();
1157         fiy1             = _mm_setzero_pd();
1158         fiz1             = _mm_setzero_pd();
1159         fix2             = _mm_setzero_pd();
1160         fiy2             = _mm_setzero_pd();
1161         fiz2             = _mm_setzero_pd();
1162
1163         /* Start inner kernel loop */
1164         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1165         {
1166
1167             /* Get j neighbor index, and coordinate index */
1168             jnrA             = jjnr[jidx];
1169             jnrB             = jjnr[jidx+1];
1170             j_coord_offsetA  = DIM*jnrA;
1171             j_coord_offsetB  = DIM*jnrB;
1172
1173             /* load j atom coordinates */
1174             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1175                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1176
1177             /* Calculate displacement vector */
1178             dx00             = _mm_sub_pd(ix0,jx0);
1179             dy00             = _mm_sub_pd(iy0,jy0);
1180             dz00             = _mm_sub_pd(iz0,jz0);
1181             dx01             = _mm_sub_pd(ix0,jx1);
1182             dy01             = _mm_sub_pd(iy0,jy1);
1183             dz01             = _mm_sub_pd(iz0,jz1);
1184             dx02             = _mm_sub_pd(ix0,jx2);
1185             dy02             = _mm_sub_pd(iy0,jy2);
1186             dz02             = _mm_sub_pd(iz0,jz2);
1187             dx10             = _mm_sub_pd(ix1,jx0);
1188             dy10             = _mm_sub_pd(iy1,jy0);
1189             dz10             = _mm_sub_pd(iz1,jz0);
1190             dx11             = _mm_sub_pd(ix1,jx1);
1191             dy11             = _mm_sub_pd(iy1,jy1);
1192             dz11             = _mm_sub_pd(iz1,jz1);
1193             dx12             = _mm_sub_pd(ix1,jx2);
1194             dy12             = _mm_sub_pd(iy1,jy2);
1195             dz12             = _mm_sub_pd(iz1,jz2);
1196             dx20             = _mm_sub_pd(ix2,jx0);
1197             dy20             = _mm_sub_pd(iy2,jy0);
1198             dz20             = _mm_sub_pd(iz2,jz0);
1199             dx21             = _mm_sub_pd(ix2,jx1);
1200             dy21             = _mm_sub_pd(iy2,jy1);
1201             dz21             = _mm_sub_pd(iz2,jz1);
1202             dx22             = _mm_sub_pd(ix2,jx2);
1203             dy22             = _mm_sub_pd(iy2,jy2);
1204             dz22             = _mm_sub_pd(iz2,jz2);
1205
1206             /* Calculate squared distance and things based on it */
1207             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1208             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1209             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1210             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1211             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1212             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1213             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1214             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1215             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1216
1217             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1218             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1219             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1220             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1221             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1222             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1223             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1224             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1225             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1226
1227             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1228             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1229             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1230             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1231             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1232             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1233             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1234             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1235             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1236
1237             fjx0             = _mm_setzero_pd();
1238             fjy0             = _mm_setzero_pd();
1239             fjz0             = _mm_setzero_pd();
1240             fjx1             = _mm_setzero_pd();
1241             fjy1             = _mm_setzero_pd();
1242             fjz1             = _mm_setzero_pd();
1243             fjx2             = _mm_setzero_pd();
1244             fjy2             = _mm_setzero_pd();
1245             fjz2             = _mm_setzero_pd();
1246
1247             /**************************
1248              * CALCULATE INTERACTIONS *
1249              **************************/
1250
1251             if (gmx_mm_any_lt(rsq00,rcutoff2))
1252             {
1253
1254             /* REACTION-FIELD ELECTROSTATICS */
1255             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1256
1257             /* LENNARD-JONES DISPERSION/REPULSION */
1258
1259             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1260             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1261
1262             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1263
1264             fscal            = _mm_add_pd(felec,fvdw);
1265
1266             fscal            = _mm_and_pd(fscal,cutoff_mask);
1267
1268             /* Update vectorial force */
1269             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1270             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1271             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1272
1273             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1274             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1275             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1276
1277             }
1278
1279             /**************************
1280              * CALCULATE INTERACTIONS *
1281              **************************/
1282
1283             if (gmx_mm_any_lt(rsq01,rcutoff2))
1284             {
1285
1286             /* REACTION-FIELD ELECTROSTATICS */
1287             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1288
1289             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1290
1291             fscal            = felec;
1292
1293             fscal            = _mm_and_pd(fscal,cutoff_mask);
1294
1295             /* Update vectorial force */
1296             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1297             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1298             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1299
1300             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1301             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1302             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1303
1304             }
1305
1306             /**************************
1307              * CALCULATE INTERACTIONS *
1308              **************************/
1309
1310             if (gmx_mm_any_lt(rsq02,rcutoff2))
1311             {
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1315
1316             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1317
1318             fscal            = felec;
1319
1320             fscal            = _mm_and_pd(fscal,cutoff_mask);
1321
1322             /* Update vectorial force */
1323             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1324             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1325             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1326
1327             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1328             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1329             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1330
1331             }
1332
1333             /**************************
1334              * CALCULATE INTERACTIONS *
1335              **************************/
1336
1337             if (gmx_mm_any_lt(rsq10,rcutoff2))
1338             {
1339
1340             /* REACTION-FIELD ELECTROSTATICS */
1341             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1342
1343             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1344
1345             fscal            = felec;
1346
1347             fscal            = _mm_and_pd(fscal,cutoff_mask);
1348
1349             /* Update vectorial force */
1350             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1351             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1352             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1353
1354             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1355             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1356             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1357
1358             }
1359
1360             /**************************
1361              * CALCULATE INTERACTIONS *
1362              **************************/
1363
1364             if (gmx_mm_any_lt(rsq11,rcutoff2))
1365             {
1366
1367             /* REACTION-FIELD ELECTROSTATICS */
1368             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1369
1370             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1371
1372             fscal            = felec;
1373
1374             fscal            = _mm_and_pd(fscal,cutoff_mask);
1375
1376             /* Update vectorial force */
1377             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1378             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1379             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1380
1381             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1382             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1383             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1384
1385             }
1386
1387             /**************************
1388              * CALCULATE INTERACTIONS *
1389              **************************/
1390
1391             if (gmx_mm_any_lt(rsq12,rcutoff2))
1392             {
1393
1394             /* REACTION-FIELD ELECTROSTATICS */
1395             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1396
1397             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1398
1399             fscal            = felec;
1400
1401             fscal            = _mm_and_pd(fscal,cutoff_mask);
1402
1403             /* Update vectorial force */
1404             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1405             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1406             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1407
1408             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1409             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1410             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1411
1412             }
1413
1414             /**************************
1415              * CALCULATE INTERACTIONS *
1416              **************************/
1417
1418             if (gmx_mm_any_lt(rsq20,rcutoff2))
1419             {
1420
1421             /* REACTION-FIELD ELECTROSTATICS */
1422             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1423
1424             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1425
1426             fscal            = felec;
1427
1428             fscal            = _mm_and_pd(fscal,cutoff_mask);
1429
1430             /* Update vectorial force */
1431             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1432             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1433             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1434
1435             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1436             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1437             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1438
1439             }
1440
1441             /**************************
1442              * CALCULATE INTERACTIONS *
1443              **************************/
1444
1445             if (gmx_mm_any_lt(rsq21,rcutoff2))
1446             {
1447
1448             /* REACTION-FIELD ELECTROSTATICS */
1449             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1450
1451             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1452
1453             fscal            = felec;
1454
1455             fscal            = _mm_and_pd(fscal,cutoff_mask);
1456
1457             /* Update vectorial force */
1458             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1459             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1460             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1461
1462             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1463             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1464             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1465
1466             }
1467
1468             /**************************
1469              * CALCULATE INTERACTIONS *
1470              **************************/
1471
1472             if (gmx_mm_any_lt(rsq22,rcutoff2))
1473             {
1474
1475             /* REACTION-FIELD ELECTROSTATICS */
1476             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1477
1478             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1479
1480             fscal            = felec;
1481
1482             fscal            = _mm_and_pd(fscal,cutoff_mask);
1483
1484             /* Update vectorial force */
1485             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1486             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1487             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1488
1489             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1490             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1491             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1492
1493             }
1494
1495             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1496
1497             /* Inner loop uses 304 flops */
1498         }
1499
1500         if(jidx<j_index_end)
1501         {
1502
1503             jnrA             = jjnr[jidx];
1504             j_coord_offsetA  = DIM*jnrA;
1505
1506             /* load j atom coordinates */
1507             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1508                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1509
1510             /* Calculate displacement vector */
1511             dx00             = _mm_sub_pd(ix0,jx0);
1512             dy00             = _mm_sub_pd(iy0,jy0);
1513             dz00             = _mm_sub_pd(iz0,jz0);
1514             dx01             = _mm_sub_pd(ix0,jx1);
1515             dy01             = _mm_sub_pd(iy0,jy1);
1516             dz01             = _mm_sub_pd(iz0,jz1);
1517             dx02             = _mm_sub_pd(ix0,jx2);
1518             dy02             = _mm_sub_pd(iy0,jy2);
1519             dz02             = _mm_sub_pd(iz0,jz2);
1520             dx10             = _mm_sub_pd(ix1,jx0);
1521             dy10             = _mm_sub_pd(iy1,jy0);
1522             dz10             = _mm_sub_pd(iz1,jz0);
1523             dx11             = _mm_sub_pd(ix1,jx1);
1524             dy11             = _mm_sub_pd(iy1,jy1);
1525             dz11             = _mm_sub_pd(iz1,jz1);
1526             dx12             = _mm_sub_pd(ix1,jx2);
1527             dy12             = _mm_sub_pd(iy1,jy2);
1528             dz12             = _mm_sub_pd(iz1,jz2);
1529             dx20             = _mm_sub_pd(ix2,jx0);
1530             dy20             = _mm_sub_pd(iy2,jy0);
1531             dz20             = _mm_sub_pd(iz2,jz0);
1532             dx21             = _mm_sub_pd(ix2,jx1);
1533             dy21             = _mm_sub_pd(iy2,jy1);
1534             dz21             = _mm_sub_pd(iz2,jz1);
1535             dx22             = _mm_sub_pd(ix2,jx2);
1536             dy22             = _mm_sub_pd(iy2,jy2);
1537             dz22             = _mm_sub_pd(iz2,jz2);
1538
1539             /* Calculate squared distance and things based on it */
1540             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1541             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1542             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1543             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1544             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1545             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1546             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1547             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1548             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1549
1550             rinv00           = gmx_mm_invsqrt_pd(rsq00);
1551             rinv01           = gmx_mm_invsqrt_pd(rsq01);
1552             rinv02           = gmx_mm_invsqrt_pd(rsq02);
1553             rinv10           = gmx_mm_invsqrt_pd(rsq10);
1554             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1555             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1556             rinv20           = gmx_mm_invsqrt_pd(rsq20);
1557             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1558             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1559
1560             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1561             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1562             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1563             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1564             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1565             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1566             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1567             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1568             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1569
1570             fjx0             = _mm_setzero_pd();
1571             fjy0             = _mm_setzero_pd();
1572             fjz0             = _mm_setzero_pd();
1573             fjx1             = _mm_setzero_pd();
1574             fjy1             = _mm_setzero_pd();
1575             fjz1             = _mm_setzero_pd();
1576             fjx2             = _mm_setzero_pd();
1577             fjy2             = _mm_setzero_pd();
1578             fjz2             = _mm_setzero_pd();
1579
1580             /**************************
1581              * CALCULATE INTERACTIONS *
1582              **************************/
1583
1584             if (gmx_mm_any_lt(rsq00,rcutoff2))
1585             {
1586
1587             /* REACTION-FIELD ELECTROSTATICS */
1588             felec            = _mm_mul_pd(qq00,_mm_msub_pd(rinv00,rinvsq00,krf2));
1589
1590             /* LENNARD-JONES DISPERSION/REPULSION */
1591
1592             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1593             fvdw             = _mm_mul_pd(_mm_msub_pd(c12_00,rinvsix,c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1594
1595             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1596
1597             fscal            = _mm_add_pd(felec,fvdw);
1598
1599             fscal            = _mm_and_pd(fscal,cutoff_mask);
1600
1601             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1602
1603             /* Update vectorial force */
1604             fix0             = _mm_macc_pd(dx00,fscal,fix0);
1605             fiy0             = _mm_macc_pd(dy00,fscal,fiy0);
1606             fiz0             = _mm_macc_pd(dz00,fscal,fiz0);
1607
1608             fjx0             = _mm_macc_pd(dx00,fscal,fjx0);
1609             fjy0             = _mm_macc_pd(dy00,fscal,fjy0);
1610             fjz0             = _mm_macc_pd(dz00,fscal,fjz0);
1611
1612             }
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             if (gmx_mm_any_lt(rsq01,rcutoff2))
1619             {
1620
1621             /* REACTION-FIELD ELECTROSTATICS */
1622             felec            = _mm_mul_pd(qq01,_mm_msub_pd(rinv01,rinvsq01,krf2));
1623
1624             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1625
1626             fscal            = felec;
1627
1628             fscal            = _mm_and_pd(fscal,cutoff_mask);
1629
1630             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1631
1632             /* Update vectorial force */
1633             fix0             = _mm_macc_pd(dx01,fscal,fix0);
1634             fiy0             = _mm_macc_pd(dy01,fscal,fiy0);
1635             fiz0             = _mm_macc_pd(dz01,fscal,fiz0);
1636
1637             fjx1             = _mm_macc_pd(dx01,fscal,fjx1);
1638             fjy1             = _mm_macc_pd(dy01,fscal,fjy1);
1639             fjz1             = _mm_macc_pd(dz01,fscal,fjz1);
1640
1641             }
1642
1643             /**************************
1644              * CALCULATE INTERACTIONS *
1645              **************************/
1646
1647             if (gmx_mm_any_lt(rsq02,rcutoff2))
1648             {
1649
1650             /* REACTION-FIELD ELECTROSTATICS */
1651             felec            = _mm_mul_pd(qq02,_mm_msub_pd(rinv02,rinvsq02,krf2));
1652
1653             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1654
1655             fscal            = felec;
1656
1657             fscal            = _mm_and_pd(fscal,cutoff_mask);
1658
1659             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1660
1661             /* Update vectorial force */
1662             fix0             = _mm_macc_pd(dx02,fscal,fix0);
1663             fiy0             = _mm_macc_pd(dy02,fscal,fiy0);
1664             fiz0             = _mm_macc_pd(dz02,fscal,fiz0);
1665
1666             fjx2             = _mm_macc_pd(dx02,fscal,fjx2);
1667             fjy2             = _mm_macc_pd(dy02,fscal,fjy2);
1668             fjz2             = _mm_macc_pd(dz02,fscal,fjz2);
1669
1670             }
1671
1672             /**************************
1673              * CALCULATE INTERACTIONS *
1674              **************************/
1675
1676             if (gmx_mm_any_lt(rsq10,rcutoff2))
1677             {
1678
1679             /* REACTION-FIELD ELECTROSTATICS */
1680             felec            = _mm_mul_pd(qq10,_mm_msub_pd(rinv10,rinvsq10,krf2));
1681
1682             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1683
1684             fscal            = felec;
1685
1686             fscal            = _mm_and_pd(fscal,cutoff_mask);
1687
1688             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1689
1690             /* Update vectorial force */
1691             fix1             = _mm_macc_pd(dx10,fscal,fix1);
1692             fiy1             = _mm_macc_pd(dy10,fscal,fiy1);
1693             fiz1             = _mm_macc_pd(dz10,fscal,fiz1);
1694
1695             fjx0             = _mm_macc_pd(dx10,fscal,fjx0);
1696             fjy0             = _mm_macc_pd(dy10,fscal,fjy0);
1697             fjz0             = _mm_macc_pd(dz10,fscal,fjz0);
1698
1699             }
1700
1701             /**************************
1702              * CALCULATE INTERACTIONS *
1703              **************************/
1704
1705             if (gmx_mm_any_lt(rsq11,rcutoff2))
1706             {
1707
1708             /* REACTION-FIELD ELECTROSTATICS */
1709             felec            = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1710
1711             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1712
1713             fscal            = felec;
1714
1715             fscal            = _mm_and_pd(fscal,cutoff_mask);
1716
1717             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1718
1719             /* Update vectorial force */
1720             fix1             = _mm_macc_pd(dx11,fscal,fix1);
1721             fiy1             = _mm_macc_pd(dy11,fscal,fiy1);
1722             fiz1             = _mm_macc_pd(dz11,fscal,fiz1);
1723
1724             fjx1             = _mm_macc_pd(dx11,fscal,fjx1);
1725             fjy1             = _mm_macc_pd(dy11,fscal,fjy1);
1726             fjz1             = _mm_macc_pd(dz11,fscal,fjz1);
1727
1728             }
1729
1730             /**************************
1731              * CALCULATE INTERACTIONS *
1732              **************************/
1733
1734             if (gmx_mm_any_lt(rsq12,rcutoff2))
1735             {
1736
1737             /* REACTION-FIELD ELECTROSTATICS */
1738             felec            = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1739
1740             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1741
1742             fscal            = felec;
1743
1744             fscal            = _mm_and_pd(fscal,cutoff_mask);
1745
1746             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1747
1748             /* Update vectorial force */
1749             fix1             = _mm_macc_pd(dx12,fscal,fix1);
1750             fiy1             = _mm_macc_pd(dy12,fscal,fiy1);
1751             fiz1             = _mm_macc_pd(dz12,fscal,fiz1);
1752
1753             fjx2             = _mm_macc_pd(dx12,fscal,fjx2);
1754             fjy2             = _mm_macc_pd(dy12,fscal,fjy2);
1755             fjz2             = _mm_macc_pd(dz12,fscal,fjz2);
1756
1757             }
1758
1759             /**************************
1760              * CALCULATE INTERACTIONS *
1761              **************************/
1762
1763             if (gmx_mm_any_lt(rsq20,rcutoff2))
1764             {
1765
1766             /* REACTION-FIELD ELECTROSTATICS */
1767             felec            = _mm_mul_pd(qq20,_mm_msub_pd(rinv20,rinvsq20,krf2));
1768
1769             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1770
1771             fscal            = felec;
1772
1773             fscal            = _mm_and_pd(fscal,cutoff_mask);
1774
1775             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1776
1777             /* Update vectorial force */
1778             fix2             = _mm_macc_pd(dx20,fscal,fix2);
1779             fiy2             = _mm_macc_pd(dy20,fscal,fiy2);
1780             fiz2             = _mm_macc_pd(dz20,fscal,fiz2);
1781
1782             fjx0             = _mm_macc_pd(dx20,fscal,fjx0);
1783             fjy0             = _mm_macc_pd(dy20,fscal,fjy0);
1784             fjz0             = _mm_macc_pd(dz20,fscal,fjz0);
1785
1786             }
1787
1788             /**************************
1789              * CALCULATE INTERACTIONS *
1790              **************************/
1791
1792             if (gmx_mm_any_lt(rsq21,rcutoff2))
1793             {
1794
1795             /* REACTION-FIELD ELECTROSTATICS */
1796             felec            = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1797
1798             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1799
1800             fscal            = felec;
1801
1802             fscal            = _mm_and_pd(fscal,cutoff_mask);
1803
1804             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1805
1806             /* Update vectorial force */
1807             fix2             = _mm_macc_pd(dx21,fscal,fix2);
1808             fiy2             = _mm_macc_pd(dy21,fscal,fiy2);
1809             fiz2             = _mm_macc_pd(dz21,fscal,fiz2);
1810
1811             fjx1             = _mm_macc_pd(dx21,fscal,fjx1);
1812             fjy1             = _mm_macc_pd(dy21,fscal,fjy1);
1813             fjz1             = _mm_macc_pd(dz21,fscal,fjz1);
1814
1815             }
1816
1817             /**************************
1818              * CALCULATE INTERACTIONS *
1819              **************************/
1820
1821             if (gmx_mm_any_lt(rsq22,rcutoff2))
1822             {
1823
1824             /* REACTION-FIELD ELECTROSTATICS */
1825             felec            = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1826
1827             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1828
1829             fscal            = felec;
1830
1831             fscal            = _mm_and_pd(fscal,cutoff_mask);
1832
1833             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1834
1835             /* Update vectorial force */
1836             fix2             = _mm_macc_pd(dx22,fscal,fix2);
1837             fiy2             = _mm_macc_pd(dy22,fscal,fiy2);
1838             fiz2             = _mm_macc_pd(dz22,fscal,fiz2);
1839
1840             fjx2             = _mm_macc_pd(dx22,fscal,fjx2);
1841             fjy2             = _mm_macc_pd(dy22,fscal,fjy2);
1842             fjz2             = _mm_macc_pd(dz22,fscal,fjz2);
1843
1844             }
1845
1846             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1847
1848             /* Inner loop uses 304 flops */
1849         }
1850
1851         /* End of innermost loop */
1852
1853         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1854                                               f+i_coord_offset,fshift+i_shift_offset);
1855
1856         /* Increment number of inner iterations */
1857         inneriter                  += j_index_end - j_index_start;
1858
1859         /* Outer loop uses 18 flops */
1860     }
1861
1862     /* Increment number of outer iterations */
1863     outeriter        += nri;
1864
1865     /* Update outer/inner flops */
1866
1867     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*304);
1868 }