src/gromacs/gmxlib/nonbonded/nb_kernel_avx_128_fma_single/nb_kernel_ElecRF_VdwCSTab_GeomW3W3_avx_128_fma_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_128_fma_single 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_single.h"
  34 #include "kernelutil_x86_avx_128_fma_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            CubicSplineTable
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_VF_avx_128_fma_single
  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,C,D refer to j loop unrolling done with AVX_128, e.g. for the four 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,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  76     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  77     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  78     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  79     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  80     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  81     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  82     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  83     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  84     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  85     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  86     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  87     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  88     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  89     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  90     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  91     real             *charge;
  92     int              nvdwtype;
  93     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  94     int              *vdwtype;
  95     real             *vdwparam;
  96     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  97     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  98     __m128i          vfitab;
  99     __m128i          ifour       = _mm_set1_epi32(4);
 100     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
 101     real             *vftab;
 102     __m128           dummy_mask,cutoff_mask;
 103     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 104     __m128           one     = _mm_set1_ps(1.0);
 105     __m128           two     = _mm_set1_ps(2.0);
 106     x                = xx[0];
 107     f                = ff[0];
 108
 109     nri              = nlist->nri;
 110     iinr             = nlist->iinr;
 111     jindex           = nlist->jindex;
 112     jjnr             = nlist->jjnr;
 113     shiftidx         = nlist->shift;
 114     gid              = nlist->gid;
 115     shiftvec         = fr->shift_vec[0];
 116     fshift           = fr->fshift[0];
 117     facel            = _mm_set1_ps(fr->epsfac);
 118     charge           = mdatoms->chargeA;
 119     krf              = _mm_set1_ps(fr->ic->k_rf);
 120     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 121     crf              = _mm_set1_ps(fr->ic->c_rf);
 122     nvdwtype         = fr->ntype;
 123     vdwparam         = fr->nbfp;
 124     vdwtype          = mdatoms->typeA;
 125
 126     vftab            = kernel_data->table_vdw->data;
 127     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 132     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 133     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 134     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 135
 136     jq0              = _mm_set1_ps(charge[inr+0]);
 137     jq1              = _mm_set1_ps(charge[inr+1]);
 138     jq2              = _mm_set1_ps(charge[inr+2]);
 139     vdwjidx0A        = 2*vdwtype[inr+0];
 140     qq00             = _mm_mul_ps(iq0,jq0);
 141     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 142     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 143     qq01             = _mm_mul_ps(iq0,jq1);
 144     qq02             = _mm_mul_ps(iq0,jq2);
 145     qq10             = _mm_mul_ps(iq1,jq0);
 146     qq11             = _mm_mul_ps(iq1,jq1);
 147     qq12             = _mm_mul_ps(iq1,jq2);
 148     qq20             = _mm_mul_ps(iq2,jq0);
 149     qq21             = _mm_mul_ps(iq2,jq1);
 150     qq22             = _mm_mul_ps(iq2,jq2);
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = jnrC = jnrD = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156     j_coord_offsetC = 0;
 157     j_coord_offsetD = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     for(iidx=0;iidx<4*DIM;iidx++)
 163     {
 164         scratch[iidx] = 0.0;
 165     }
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm_setzero_ps();
 186         fiy0             = _mm_setzero_ps();
 187         fiz0             = _mm_setzero_ps();
 188         fix1             = _mm_setzero_ps();
 189         fiy1             = _mm_setzero_ps();
 190         fiz1             = _mm_setzero_ps();
 191         fix2             = _mm_setzero_ps();
 192         fiy2             = _mm_setzero_ps();
 193         fiz2             = _mm_setzero_ps();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm_setzero_ps();
 197         vvdwsum          = _mm_setzero_ps();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             j_coord_offsetA  = DIM*jnrA;
 209             j_coord_offsetB  = DIM*jnrB;
 210             j_coord_offsetC  = DIM*jnrC;
 211             j_coord_offsetD  = DIM*jnrD;
 212
 213             /* load j atom coordinates */
 214             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 215                                               x+j_coord_offsetC,x+j_coord_offsetD,
 216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 217
 218             /* Calculate displacement vector */
 219             dx00             = _mm_sub_ps(ix0,jx0);
 220             dy00             = _mm_sub_ps(iy0,jy0);
 221             dz00             = _mm_sub_ps(iz0,jz0);
 222             dx01             = _mm_sub_ps(ix0,jx1);
 223             dy01             = _mm_sub_ps(iy0,jy1);
 224             dz01             = _mm_sub_ps(iz0,jz1);
 225             dx02             = _mm_sub_ps(ix0,jx2);
 226             dy02             = _mm_sub_ps(iy0,jy2);
 227             dz02             = _mm_sub_ps(iz0,jz2);
 228             dx10             = _mm_sub_ps(ix1,jx0);
 229             dy10             = _mm_sub_ps(iy1,jy0);
 230             dz10             = _mm_sub_ps(iz1,jz0);
 231             dx11             = _mm_sub_ps(ix1,jx1);
 232             dy11             = _mm_sub_ps(iy1,jy1);
 233             dz11             = _mm_sub_ps(iz1,jz1);
 234             dx12             = _mm_sub_ps(ix1,jx2);
 235             dy12             = _mm_sub_ps(iy1,jy2);
 236             dz12             = _mm_sub_ps(iz1,jz2);
 237             dx20             = _mm_sub_ps(ix2,jx0);
 238             dy20             = _mm_sub_ps(iy2,jy0);
 239             dz20             = _mm_sub_ps(iz2,jz0);
 240             dx21             = _mm_sub_ps(ix2,jx1);
 241             dy21             = _mm_sub_ps(iy2,jy1);
 242             dz21             = _mm_sub_ps(iz2,jz1);
 243             dx22             = _mm_sub_ps(ix2,jx2);
 244             dy22             = _mm_sub_ps(iy2,jy2);
 245             dz22             = _mm_sub_ps(iz2,jz2);
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 249             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 250             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 251             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 252             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 253             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 254             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 255             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 256             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 257
 258             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 259             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 260             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 261             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 262             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 263             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 264             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 265             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 266             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 267
 268             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 269             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 270             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 271             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 272             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 273             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 274             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 275             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 276             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 277
 278             fjx0             = _mm_setzero_ps();
 279             fjy0             = _mm_setzero_ps();
 280             fjz0             = _mm_setzero_ps();
 281             fjx1             = _mm_setzero_ps();
 282             fjy1             = _mm_setzero_ps();
 283             fjz1             = _mm_setzero_ps();
 284             fjx2             = _mm_setzero_ps();
 285             fjy2             = _mm_setzero_ps();
 286             fjz2             = _mm_setzero_ps();
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             r00              = _mm_mul_ps(rsq00,rinv00);
 293
 294             /* Calculate table index by multiplying r with table scale and truncate to integer */
 295             rt               = _mm_mul_ps(r00,vftabscale);
 296             vfitab           = _mm_cvttps_epi32(rt);
 297 #ifdef __XOP__
 298             vfeps            = _mm_frcz_ps(rt);
 299 #else
 300             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 301 #endif
 302             twovfeps         = _mm_add_ps(vfeps,vfeps);
 303             vfitab           = _mm_slli_epi32(vfitab,3);
 304
 305             /* REACTION-FIELD ELECTROSTATICS */
 306             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 307             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 308
 309             /* CUBIC SPLINE TABLE DISPERSION */
 310             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 311             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 312             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 313             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 314             _MM_TRANSPOSE4_PS(Y,F,G,H);
 315             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 316             VV               = _mm_macc_ps(vfeps,Fp,Y);
 317             vvdw6            = _mm_mul_ps(c6_00,VV);
 318             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 319             fvdw6            = _mm_mul_ps(c6_00,FF);
 320
 321             /* CUBIC SPLINE TABLE REPULSION */
 322             vfitab           = _mm_add_epi32(vfitab,ifour);
 323             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 324             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 325             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 326             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 327             _MM_TRANSPOSE4_PS(Y,F,G,H);
 328             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 329             VV               = _mm_macc_ps(vfeps,Fp,Y);
 330             vvdw12           = _mm_mul_ps(c12_00,VV);
 331             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 332             fvdw12           = _mm_mul_ps(c12_00,FF);
 333             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 334             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 335
 336             /* Update potential sum for this i atom from the interaction with this j atom. */
 337             velecsum         = _mm_add_ps(velecsum,velec);
 338             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 339
 340             fscal            = _mm_add_ps(felec,fvdw);
 341
 342              /* Update vectorial force */
 343             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 344             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 345             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 346
 347             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 348             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 349             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 357             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velecsum         = _mm_add_ps(velecsum,velec);
 361
 362             fscal            = felec;
 363
 364              /* Update vectorial force */
 365             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 366             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 367             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 368
 369             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 370             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 371             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 372
 373             /**************************
 374              * CALCULATE INTERACTIONS *
 375              **************************/
 376
 377             /* REACTION-FIELD ELECTROSTATICS */
 378             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 379             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 380
 381             /* Update potential sum for this i atom from the interaction with this j atom. */
 382             velecsum         = _mm_add_ps(velecsum,velec);
 383
 384             fscal            = felec;
 385
 386              /* Update vectorial force */
 387             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 388             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 389             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 390
 391             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 392             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 393             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             /* REACTION-FIELD ELECTROSTATICS */
 400             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 401             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 402
 403             /* Update potential sum for this i atom from the interaction with this j atom. */
 404             velecsum         = _mm_add_ps(velecsum,velec);
 405
 406             fscal            = felec;
 407
 408              /* Update vectorial force */
 409             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 410             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 411             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 412
 413             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 414             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 415             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 416
 417             /**************************
 418              * CALCULATE INTERACTIONS *
 419              **************************/
 420
 421             /* REACTION-FIELD ELECTROSTATICS */
 422             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 423             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 424
 425             /* Update potential sum for this i atom from the interaction with this j atom. */
 426             velecsum         = _mm_add_ps(velecsum,velec);
 427
 428             fscal            = felec;
 429
 430              /* Update vectorial force */
 431             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 432             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 433             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 434
 435             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 436             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 437             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             /* REACTION-FIELD ELECTROSTATICS */
 444             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 445             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 446
 447             /* Update potential sum for this i atom from the interaction with this j atom. */
 448             velecsum         = _mm_add_ps(velecsum,velec);
 449
 450             fscal            = felec;
 451
 452              /* Update vectorial force */
 453             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 454             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 455             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 456
 457             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 458             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 459             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 460
 461             /**************************
 462              * CALCULATE INTERACTIONS *
 463              **************************/
 464
 465             /* REACTION-FIELD ELECTROSTATICS */
 466             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 467             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             velecsum         = _mm_add_ps(velecsum,velec);
 471
 472             fscal            = felec;
 473
 474              /* Update vectorial force */
 475             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 476             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 477             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 478
 479             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 480             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 481             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 482
 483             /**************************
 484              * CALCULATE INTERACTIONS *
 485              **************************/
 486
 487             /* REACTION-FIELD ELECTROSTATICS */
 488             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 489             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 490
 491             /* Update potential sum for this i atom from the interaction with this j atom. */
 492             velecsum         = _mm_add_ps(velecsum,velec);
 493
 494             fscal            = felec;
 495
 496              /* Update vectorial force */
 497             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 498             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 499             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 500
 501             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 502             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 503             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             /* REACTION-FIELD ELECTROSTATICS */
 510             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 511             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 512
 513             /* Update potential sum for this i atom from the interaction with this j atom. */
 514             velecsum         = _mm_add_ps(velecsum,velec);
 515
 516             fscal            = felec;
 517
 518              /* Update vectorial force */
 519             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 520             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 521             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 522
 523             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 524             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 525             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 526
 527             fjptrA             = f+j_coord_offsetA;
 528             fjptrB             = f+j_coord_offsetB;
 529             fjptrC             = f+j_coord_offsetC;
 530             fjptrD             = f+j_coord_offsetD;
 531
 532             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 533                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 534
 535             /* Inner loop uses 350 flops */
 536         }
 537
 538         if(jidx<j_index_end)
 539         {
 540
 541             /* Get j neighbor index, and coordinate index */
 542             jnrlistA         = jjnr[jidx];
 543             jnrlistB         = jjnr[jidx+1];
 544             jnrlistC         = jjnr[jidx+2];
 545             jnrlistD         = jjnr[jidx+3];
 546             /* Sign of each element will be negative for non-real atoms.
 547              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 548              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 549              */
 550             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 551             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 552             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 553             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 554             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 555             j_coord_offsetA  = DIM*jnrA;
 556             j_coord_offsetB  = DIM*jnrB;
 557             j_coord_offsetC  = DIM*jnrC;
 558             j_coord_offsetD  = DIM*jnrD;
 559
 560             /* load j atom coordinates */
 561             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 562                                               x+j_coord_offsetC,x+j_coord_offsetD,
 563                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 564
 565             /* Calculate displacement vector */
 566             dx00             = _mm_sub_ps(ix0,jx0);
 567             dy00             = _mm_sub_ps(iy0,jy0);
 568             dz00             = _mm_sub_ps(iz0,jz0);
 569             dx01             = _mm_sub_ps(ix0,jx1);
 570             dy01             = _mm_sub_ps(iy0,jy1);
 571             dz01             = _mm_sub_ps(iz0,jz1);
 572             dx02             = _mm_sub_ps(ix0,jx2);
 573             dy02             = _mm_sub_ps(iy0,jy2);
 574             dz02             = _mm_sub_ps(iz0,jz2);
 575             dx10             = _mm_sub_ps(ix1,jx0);
 576             dy10             = _mm_sub_ps(iy1,jy0);
 577             dz10             = _mm_sub_ps(iz1,jz0);
 578             dx11             = _mm_sub_ps(ix1,jx1);
 579             dy11             = _mm_sub_ps(iy1,jy1);
 580             dz11             = _mm_sub_ps(iz1,jz1);
 581             dx12             = _mm_sub_ps(ix1,jx2);
 582             dy12             = _mm_sub_ps(iy1,jy2);
 583             dz12             = _mm_sub_ps(iz1,jz2);
 584             dx20             = _mm_sub_ps(ix2,jx0);
 585             dy20             = _mm_sub_ps(iy2,jy0);
 586             dz20             = _mm_sub_ps(iz2,jz0);
 587             dx21             = _mm_sub_ps(ix2,jx1);
 588             dy21             = _mm_sub_ps(iy2,jy1);
 589             dz21             = _mm_sub_ps(iz2,jz1);
 590             dx22             = _mm_sub_ps(ix2,jx2);
 591             dy22             = _mm_sub_ps(iy2,jy2);
 592             dz22             = _mm_sub_ps(iz2,jz2);
 593
 594             /* Calculate squared distance and things based on it */
 595             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 596             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 597             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 598             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 599             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 600             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 601             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 602             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 603             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 604
 605             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 606             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 607             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 608             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 609             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 610             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 611             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 612             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 613             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 614
 615             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 616             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 617             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 618             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 619             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 620             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 621             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 622             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 623             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 624
 625             fjx0             = _mm_setzero_ps();
 626             fjy0             = _mm_setzero_ps();
 627             fjz0             = _mm_setzero_ps();
 628             fjx1             = _mm_setzero_ps();
 629             fjy1             = _mm_setzero_ps();
 630             fjz1             = _mm_setzero_ps();
 631             fjx2             = _mm_setzero_ps();
 632             fjy2             = _mm_setzero_ps();
 633             fjz2             = _mm_setzero_ps();
 634
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             r00              = _mm_mul_ps(rsq00,rinv00);
 640             r00              = _mm_andnot_ps(dummy_mask,r00);
 641
 642             /* Calculate table index by multiplying r with table scale and truncate to integer */
 643             rt               = _mm_mul_ps(r00,vftabscale);
 644             vfitab           = _mm_cvttps_epi32(rt);
 645 #ifdef __XOP__
 646             vfeps            = _mm_frcz_ps(rt);
 647 #else
 648             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 649 #endif
 650             twovfeps         = _mm_add_ps(vfeps,vfeps);
 651             vfitab           = _mm_slli_epi32(vfitab,3);
 652
 653             /* REACTION-FIELD ELECTROSTATICS */
 654             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_macc_ps(krf,rsq00,rinv00),crf));
 655             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
 656
 657             /* CUBIC SPLINE TABLE DISPERSION */
 658             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 659             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 660             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 661             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 662             _MM_TRANSPOSE4_PS(Y,F,G,H);
 663             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 664             VV               = _mm_macc_ps(vfeps,Fp,Y);
 665             vvdw6            = _mm_mul_ps(c6_00,VV);
 666             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 667             fvdw6            = _mm_mul_ps(c6_00,FF);
 668
 669             /* CUBIC SPLINE TABLE REPULSION */
 670             vfitab           = _mm_add_epi32(vfitab,ifour);
 671             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
 672             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
 673             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
 674             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
 675             _MM_TRANSPOSE4_PS(Y,F,G,H);
 676             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
 677             VV               = _mm_macc_ps(vfeps,Fp,Y);
 678             vvdw12           = _mm_mul_ps(c12_00,VV);
 679             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
 680             fvdw12           = _mm_mul_ps(c12_00,FF);
 681             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 682             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 683
 684             /* Update potential sum for this i atom from the interaction with this j atom. */
 685             velec            = _mm_andnot_ps(dummy_mask,velec);
 686             velecsum         = _mm_add_ps(velecsum,velec);
 687             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 688             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 689
 690             fscal            = _mm_add_ps(felec,fvdw);
 691
 692             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 693
 694              /* Update vectorial force */
 695             fix0             = _mm_macc_ps(dx00,fscal,fix0);
 696             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
 697             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
 698
 699             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
 700             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
 701             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
 702
 703             /**************************
 704              * CALCULATE INTERACTIONS *
 705              **************************/
 706
 707             /* REACTION-FIELD ELECTROSTATICS */
 708             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_macc_ps(krf,rsq01,rinv01),crf));
 709             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
 710
 711             /* Update potential sum for this i atom from the interaction with this j atom. */
 712             velec            = _mm_andnot_ps(dummy_mask,velec);
 713             velecsum         = _mm_add_ps(velecsum,velec);
 714
 715             fscal            = felec;
 716
 717             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 718
 719              /* Update vectorial force */
 720             fix0             = _mm_macc_ps(dx01,fscal,fix0);
 721             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
 722             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
 723
 724             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
 725             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
 726             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
 727
 728             /**************************
 729              * CALCULATE INTERACTIONS *
 730              **************************/
 731
 732             /* REACTION-FIELD ELECTROSTATICS */
 733             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_macc_ps(krf,rsq02,rinv02),crf));
 734             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
 735
 736             /* Update potential sum for this i atom from the interaction with this j atom. */
 737             velec            = _mm_andnot_ps(dummy_mask,velec);
 738             velecsum         = _mm_add_ps(velecsum,velec);
 739
 740             fscal            = felec;
 741
 742             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 743
 744              /* Update vectorial force */
 745             fix0             = _mm_macc_ps(dx02,fscal,fix0);
 746             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
 747             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
 748
 749             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
 750             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
 751             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
 752
 753             /**************************
 754              * CALCULATE INTERACTIONS *
 755              **************************/
 756
 757             /* REACTION-FIELD ELECTROSTATICS */
 758             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_macc_ps(krf,rsq10,rinv10),crf));
 759             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
 760
 761             /* Update potential sum for this i atom from the interaction with this j atom. */
 762             velec            = _mm_andnot_ps(dummy_mask,velec);
 763             velecsum         = _mm_add_ps(velecsum,velec);
 764
 765             fscal            = felec;
 766
 767             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 768
 769              /* Update vectorial force */
 770             fix1             = _mm_macc_ps(dx10,fscal,fix1);
 771             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
 772             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
 773
 774             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
 775             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
 776             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             /* REACTION-FIELD ELECTROSTATICS */
 783             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_macc_ps(krf,rsq11,rinv11),crf));
 784             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
 785
 786             /* Update potential sum for this i atom from the interaction with this j atom. */
 787             velec            = _mm_andnot_ps(dummy_mask,velec);
 788             velecsum         = _mm_add_ps(velecsum,velec);
 789
 790             fscal            = felec;
 791
 792             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 793
 794              /* Update vectorial force */
 795             fix1             = _mm_macc_ps(dx11,fscal,fix1);
 796             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
 797             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
 798
 799             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
 800             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
 801             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
 802
 803             /**************************
 804              * CALCULATE INTERACTIONS *
 805              **************************/
 806
 807             /* REACTION-FIELD ELECTROSTATICS */
 808             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_macc_ps(krf,rsq12,rinv12),crf));
 809             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
 810
 811             /* Update potential sum for this i atom from the interaction with this j atom. */
 812             velec            = _mm_andnot_ps(dummy_mask,velec);
 813             velecsum         = _mm_add_ps(velecsum,velec);
 814
 815             fscal            = felec;
 816
 817             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 818
 819              /* Update vectorial force */
 820             fix1             = _mm_macc_ps(dx12,fscal,fix1);
 821             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
 822             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
 823
 824             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
 825             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
 826             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
 827
 828             /**************************
 829              * CALCULATE INTERACTIONS *
 830              **************************/
 831
 832             /* REACTION-FIELD ELECTROSTATICS */
 833             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_macc_ps(krf,rsq20,rinv20),crf));
 834             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
 835
 836             /* Update potential sum for this i atom from the interaction with this j atom. */
 837             velec            = _mm_andnot_ps(dummy_mask,velec);
 838             velecsum         = _mm_add_ps(velecsum,velec);
 839
 840             fscal            = felec;
 841
 842             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 843
 844              /* Update vectorial force */
 845             fix2             = _mm_macc_ps(dx20,fscal,fix2);
 846             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
 847             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
 848
 849             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
 850             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
 851             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
 852
 853             /**************************
 854              * CALCULATE INTERACTIONS *
 855              **************************/
 856
 857             /* REACTION-FIELD ELECTROSTATICS */
 858             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_macc_ps(krf,rsq21,rinv21),crf));
 859             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
 860
 861             /* Update potential sum for this i atom from the interaction with this j atom. */
 862             velec            = _mm_andnot_ps(dummy_mask,velec);
 863             velecsum         = _mm_add_ps(velecsum,velec);
 864
 865             fscal            = felec;
 866
 867             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 868
 869              /* Update vectorial force */
 870             fix2             = _mm_macc_ps(dx21,fscal,fix2);
 871             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
 872             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
 873
 874             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
 875             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
 876             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
 877
 878             /**************************
 879              * CALCULATE INTERACTIONS *
 880              **************************/
 881
 882             /* REACTION-FIELD ELECTROSTATICS */
 883             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_macc_ps(krf,rsq22,rinv22),crf));
 884             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
 885
 886             /* Update potential sum for this i atom from the interaction with this j atom. */
 887             velec            = _mm_andnot_ps(dummy_mask,velec);
 888             velecsum         = _mm_add_ps(velecsum,velec);
 889
 890             fscal            = felec;
 891
 892             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 893
 894              /* Update vectorial force */
 895             fix2             = _mm_macc_ps(dx22,fscal,fix2);
 896             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
 897             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
 898
 899             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
 900             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
 901             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
 902
 903             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 904             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 905             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 906             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 907
 908             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 909                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 910
 911             /* Inner loop uses 351 flops */
 912         }
 913
 914         /* End of innermost loop */
 915
 916         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 917                                               f+i_coord_offset,fshift+i_shift_offset);
 918
 919         ggid                        = gid[iidx];
 920         /* Update potential energies */
 921         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 922         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 923
 924         /* Increment number of inner iterations */
 925         inneriter                  += j_index_end - j_index_start;
 926
 927         /* Outer loop uses 20 flops */
 928     }
 929
 930     /* Increment number of outer iterations */
 931     outeriter        += nri;
 932
 933     /* Update outer/inner flops */
 934
 935     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*351);
 936 }
 937 /*
 938  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_avx_128_fma_single
 939  * Electrostatics interaction: ReactionField
 940  * VdW interaction:            CubicSplineTable
 941  * Geometry:                   Water3-Water3
 942  * Calculate force/pot:        Force
 943  */
 944 void
 945 nb_kernel_ElecRF_VdwCSTab_GeomW3W3_F_avx_128_fma_single
 946                     (t_nblist * gmx_restrict                nlist,
 947                      rvec * gmx_restrict                    xx,
 948                      rvec * gmx_restrict                    ff,
 949                      t_forcerec * gmx_restrict              fr,
 950                      t_mdatoms * gmx_restrict               mdatoms,
 951                      nb_kernel_data_t * gmx_restrict        kernel_data,
 952                      t_nrnb * gmx_restrict                  nrnb)
 953 {
 954     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 955      * just 0 for non-waters.
 956      * Suffixes A,B,C,D refer to j loop unrolling done with AVX_128, e.g. for the four different
 957      * jnr indices corresponding to data put in the four positions in the SIMD register.
 958      */
 959     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 960     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 961     int              jnrA,jnrB,jnrC,jnrD;
 962     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 963     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 964     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 965     real             rcutoff_scalar;
 966     real             *shiftvec,*fshift,*x,*f;
 967     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 968     real             scratch[4*DIM];
 969     __m128           fscal,rcutoff,rcutoff2,jidxall;
 970     int              vdwioffset0;
 971     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 972     int              vdwioffset1;
 973     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 974     int              vdwioffset2;
 975     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 976     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 977     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 978     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 979     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 980     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 981     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 982     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 983     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 984     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 985     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 986     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 987     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 988     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 989     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 990     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 991     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 992     real             *charge;
 993     int              nvdwtype;
 994     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 995     int              *vdwtype;
 996     real             *vdwparam;
 997     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 998     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 999     __m128i          vfitab;
1000     __m128i          ifour       = _mm_set1_epi32(4);
1001     __m128           rt,vfeps,twovfeps,vftabscale,Y,F,G,H,Fp,VV,FF;
1002     real             *vftab;
1003     __m128           dummy_mask,cutoff_mask;
1004     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1005     __m128           one     = _mm_set1_ps(1.0);
1006     __m128           two     = _mm_set1_ps(2.0);
1007     x                = xx[0];
1008     f                = ff[0];
1009
1010     nri              = nlist->nri;
1011     iinr             = nlist->iinr;
1012     jindex           = nlist->jindex;
1013     jjnr             = nlist->jjnr;
1014     shiftidx         = nlist->shift;
1015     gid              = nlist->gid;
1016     shiftvec         = fr->shift_vec[0];
1017     fshift           = fr->fshift[0];
1018     facel            = _mm_set1_ps(fr->epsfac);
1019     charge           = mdatoms->chargeA;
1020     krf              = _mm_set1_ps(fr->ic->k_rf);
1021     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1022     crf              = _mm_set1_ps(fr->ic->c_rf);
1023     nvdwtype         = fr->ntype;
1024     vdwparam         = fr->nbfp;
1025     vdwtype          = mdatoms->typeA;
1026
1027     vftab            = kernel_data->table_vdw->data;
1028     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1029
1030     /* Setup water-specific parameters */
1031     inr              = nlist->iinr[0];
1032     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1033     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1034     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1035     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1036
1037     jq0              = _mm_set1_ps(charge[inr+0]);
1038     jq1              = _mm_set1_ps(charge[inr+1]);
1039     jq2              = _mm_set1_ps(charge[inr+2]);
1040     vdwjidx0A        = 2*vdwtype[inr+0];
1041     qq00             = _mm_mul_ps(iq0,jq0);
1042     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1043     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1044     qq01             = _mm_mul_ps(iq0,jq1);
1045     qq02             = _mm_mul_ps(iq0,jq2);
1046     qq10             = _mm_mul_ps(iq1,jq0);
1047     qq11             = _mm_mul_ps(iq1,jq1);
1048     qq12             = _mm_mul_ps(iq1,jq2);
1049     qq20             = _mm_mul_ps(iq2,jq0);
1050     qq21             = _mm_mul_ps(iq2,jq1);
1051     qq22             = _mm_mul_ps(iq2,jq2);
1052
1053     /* Avoid stupid compiler warnings */
1054     jnrA = jnrB = jnrC = jnrD = 0;
1055     j_coord_offsetA = 0;
1056     j_coord_offsetB = 0;
1057     j_coord_offsetC = 0;
1058     j_coord_offsetD = 0;
1059
1060     outeriter        = 0;
1061     inneriter        = 0;
1062
1063     for(iidx=0;iidx<4*DIM;iidx++)
1064     {
1065         scratch[iidx] = 0.0;
1066     }
1067
1068     /* Start outer loop over neighborlists */
1069     for(iidx=0; iidx<nri; iidx++)
1070     {
1071         /* Load shift vector for this list */
1072         i_shift_offset   = DIM*shiftidx[iidx];
1073
1074         /* Load limits for loop over neighbors */
1075         j_index_start    = jindex[iidx];
1076         j_index_end      = jindex[iidx+1];
1077
1078         /* Get outer coordinate index */
1079         inr              = iinr[iidx];
1080         i_coord_offset   = DIM*inr;
1081
1082         /* Load i particle coords and add shift vector */
1083         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1084                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1085
1086         fix0             = _mm_setzero_ps();
1087         fiy0             = _mm_setzero_ps();
1088         fiz0             = _mm_setzero_ps();
1089         fix1             = _mm_setzero_ps();
1090         fiy1             = _mm_setzero_ps();
1091         fiz1             = _mm_setzero_ps();
1092         fix2             = _mm_setzero_ps();
1093         fiy2             = _mm_setzero_ps();
1094         fiz2             = _mm_setzero_ps();
1095
1096         /* Start inner kernel loop */
1097         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1098         {
1099
1100             /* Get j neighbor index, and coordinate index */
1101             jnrA             = jjnr[jidx];
1102             jnrB             = jjnr[jidx+1];
1103             jnrC             = jjnr[jidx+2];
1104             jnrD             = jjnr[jidx+3];
1105             j_coord_offsetA  = DIM*jnrA;
1106             j_coord_offsetB  = DIM*jnrB;
1107             j_coord_offsetC  = DIM*jnrC;
1108             j_coord_offsetD  = DIM*jnrD;
1109
1110             /* load j atom coordinates */
1111             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1112                                               x+j_coord_offsetC,x+j_coord_offsetD,
1113                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1114
1115             /* Calculate displacement vector */
1116             dx00             = _mm_sub_ps(ix0,jx0);
1117             dy00             = _mm_sub_ps(iy0,jy0);
1118             dz00             = _mm_sub_ps(iz0,jz0);
1119             dx01             = _mm_sub_ps(ix0,jx1);
1120             dy01             = _mm_sub_ps(iy0,jy1);
1121             dz01             = _mm_sub_ps(iz0,jz1);
1122             dx02             = _mm_sub_ps(ix0,jx2);
1123             dy02             = _mm_sub_ps(iy0,jy2);
1124             dz02             = _mm_sub_ps(iz0,jz2);
1125             dx10             = _mm_sub_ps(ix1,jx0);
1126             dy10             = _mm_sub_ps(iy1,jy0);
1127             dz10             = _mm_sub_ps(iz1,jz0);
1128             dx11             = _mm_sub_ps(ix1,jx1);
1129             dy11             = _mm_sub_ps(iy1,jy1);
1130             dz11             = _mm_sub_ps(iz1,jz1);
1131             dx12             = _mm_sub_ps(ix1,jx2);
1132             dy12             = _mm_sub_ps(iy1,jy2);
1133             dz12             = _mm_sub_ps(iz1,jz2);
1134             dx20             = _mm_sub_ps(ix2,jx0);
1135             dy20             = _mm_sub_ps(iy2,jy0);
1136             dz20             = _mm_sub_ps(iz2,jz0);
1137             dx21             = _mm_sub_ps(ix2,jx1);
1138             dy21             = _mm_sub_ps(iy2,jy1);
1139             dz21             = _mm_sub_ps(iz2,jz1);
1140             dx22             = _mm_sub_ps(ix2,jx2);
1141             dy22             = _mm_sub_ps(iy2,jy2);
1142             dz22             = _mm_sub_ps(iz2,jz2);
1143
1144             /* Calculate squared distance and things based on it */
1145             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1146             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1147             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1148             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1149             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1150             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1151             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1152             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1153             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1154
1155             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1156             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1157             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1158             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1159             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1160             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1161             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1162             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1163             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1164
1165             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1166             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1167             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1168             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1169             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1170             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1171             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1172             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1173             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1174
1175             fjx0             = _mm_setzero_ps();
1176             fjy0             = _mm_setzero_ps();
1177             fjz0             = _mm_setzero_ps();
1178             fjx1             = _mm_setzero_ps();
1179             fjy1             = _mm_setzero_ps();
1180             fjz1             = _mm_setzero_ps();
1181             fjx2             = _mm_setzero_ps();
1182             fjy2             = _mm_setzero_ps();
1183             fjz2             = _mm_setzero_ps();
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             r00              = _mm_mul_ps(rsq00,rinv00);
1190
1191             /* Calculate table index by multiplying r with table scale and truncate to integer */
1192             rt               = _mm_mul_ps(r00,vftabscale);
1193             vfitab           = _mm_cvttps_epi32(rt);
1194 #ifdef __XOP__
1195             vfeps            = _mm_frcz_ps(rt);
1196 #else
1197             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1198 #endif
1199             twovfeps         = _mm_add_ps(vfeps,vfeps);
1200             vfitab           = _mm_slli_epi32(vfitab,3);
1201
1202             /* REACTION-FIELD ELECTROSTATICS */
1203             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1204
1205             /* CUBIC SPLINE TABLE DISPERSION */
1206             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1207             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1208             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1209             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1210             _MM_TRANSPOSE4_PS(Y,F,G,H);
1211             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1212             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1213             fvdw6            = _mm_mul_ps(c6_00,FF);
1214
1215             /* CUBIC SPLINE TABLE REPULSION */
1216             vfitab           = _mm_add_epi32(vfitab,ifour);
1217             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1218             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1219             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1220             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1221             _MM_TRANSPOSE4_PS(Y,F,G,H);
1222             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1223             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1224             fvdw12           = _mm_mul_ps(c12_00,FF);
1225             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1226
1227             fscal            = _mm_add_ps(felec,fvdw);
1228
1229              /* Update vectorial force */
1230             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1231             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1232             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1233
1234             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1235             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1236             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1237
1238             /**************************
1239              * CALCULATE INTERACTIONS *
1240              **************************/
1241
1242             /* REACTION-FIELD ELECTROSTATICS */
1243             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1244
1245             fscal            = felec;
1246
1247              /* Update vectorial force */
1248             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1249             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1250             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1251
1252             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1253             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1254             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1255
1256             /**************************
1257              * CALCULATE INTERACTIONS *
1258              **************************/
1259
1260             /* REACTION-FIELD ELECTROSTATICS */
1261             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1262
1263             fscal            = felec;
1264
1265              /* Update vectorial force */
1266             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1267             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1268             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1269
1270             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1271             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1272             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1273
1274             /**************************
1275              * CALCULATE INTERACTIONS *
1276              **************************/
1277
1278             /* REACTION-FIELD ELECTROSTATICS */
1279             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1280
1281             fscal            = felec;
1282
1283              /* Update vectorial force */
1284             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1285             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1286             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1287
1288             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1289             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1290             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1291
1292             /**************************
1293              * CALCULATE INTERACTIONS *
1294              **************************/
1295
1296             /* REACTION-FIELD ELECTROSTATICS */
1297             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1298
1299             fscal            = felec;
1300
1301              /* Update vectorial force */
1302             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1303             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1304             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1305
1306             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1307             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1308             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1309
1310             /**************************
1311              * CALCULATE INTERACTIONS *
1312              **************************/
1313
1314             /* REACTION-FIELD ELECTROSTATICS */
1315             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1316
1317             fscal            = felec;
1318
1319              /* Update vectorial force */
1320             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1321             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1322             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1323
1324             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1325             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1326             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1327
1328             /**************************
1329              * CALCULATE INTERACTIONS *
1330              **************************/
1331
1332             /* REACTION-FIELD ELECTROSTATICS */
1333             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1334
1335             fscal            = felec;
1336
1337              /* Update vectorial force */
1338             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1339             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1340             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1341
1342             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1343             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1344             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1345
1346             /**************************
1347              * CALCULATE INTERACTIONS *
1348              **************************/
1349
1350             /* REACTION-FIELD ELECTROSTATICS */
1351             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1352
1353             fscal            = felec;
1354
1355              /* Update vectorial force */
1356             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1357             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1358             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1359
1360             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1361             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1362             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1363
1364             /**************************
1365              * CALCULATE INTERACTIONS *
1366              **************************/
1367
1368             /* REACTION-FIELD ELECTROSTATICS */
1369             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1370
1371             fscal            = felec;
1372
1373              /* Update vectorial force */
1374             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1375             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1376             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1377
1378             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1379             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1380             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1381
1382             fjptrA             = f+j_coord_offsetA;
1383             fjptrB             = f+j_coord_offsetB;
1384             fjptrC             = f+j_coord_offsetC;
1385             fjptrD             = f+j_coord_offsetD;
1386
1387             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1388                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1389
1390             /* Inner loop uses 297 flops */
1391         }
1392
1393         if(jidx<j_index_end)
1394         {
1395
1396             /* Get j neighbor index, and coordinate index */
1397             jnrlistA         = jjnr[jidx];
1398             jnrlistB         = jjnr[jidx+1];
1399             jnrlistC         = jjnr[jidx+2];
1400             jnrlistD         = jjnr[jidx+3];
1401             /* Sign of each element will be negative for non-real atoms.
1402              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1403              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1404              */
1405             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1406             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1407             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1408             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1409             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1410             j_coord_offsetA  = DIM*jnrA;
1411             j_coord_offsetB  = DIM*jnrB;
1412             j_coord_offsetC  = DIM*jnrC;
1413             j_coord_offsetD  = DIM*jnrD;
1414
1415             /* load j atom coordinates */
1416             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1417                                               x+j_coord_offsetC,x+j_coord_offsetD,
1418                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1419
1420             /* Calculate displacement vector */
1421             dx00             = _mm_sub_ps(ix0,jx0);
1422             dy00             = _mm_sub_ps(iy0,jy0);
1423             dz00             = _mm_sub_ps(iz0,jz0);
1424             dx01             = _mm_sub_ps(ix0,jx1);
1425             dy01             = _mm_sub_ps(iy0,jy1);
1426             dz01             = _mm_sub_ps(iz0,jz1);
1427             dx02             = _mm_sub_ps(ix0,jx2);
1428             dy02             = _mm_sub_ps(iy0,jy2);
1429             dz02             = _mm_sub_ps(iz0,jz2);
1430             dx10             = _mm_sub_ps(ix1,jx0);
1431             dy10             = _mm_sub_ps(iy1,jy0);
1432             dz10             = _mm_sub_ps(iz1,jz0);
1433             dx11             = _mm_sub_ps(ix1,jx1);
1434             dy11             = _mm_sub_ps(iy1,jy1);
1435             dz11             = _mm_sub_ps(iz1,jz1);
1436             dx12             = _mm_sub_ps(ix1,jx2);
1437             dy12             = _mm_sub_ps(iy1,jy2);
1438             dz12             = _mm_sub_ps(iz1,jz2);
1439             dx20             = _mm_sub_ps(ix2,jx0);
1440             dy20             = _mm_sub_ps(iy2,jy0);
1441             dz20             = _mm_sub_ps(iz2,jz0);
1442             dx21             = _mm_sub_ps(ix2,jx1);
1443             dy21             = _mm_sub_ps(iy2,jy1);
1444             dz21             = _mm_sub_ps(iz2,jz1);
1445             dx22             = _mm_sub_ps(ix2,jx2);
1446             dy22             = _mm_sub_ps(iy2,jy2);
1447             dz22             = _mm_sub_ps(iz2,jz2);
1448
1449             /* Calculate squared distance and things based on it */
1450             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1451             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1452             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1453             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1454             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1455             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1456             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1457             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1458             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1459
1460             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1461             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1462             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1463             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1464             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1465             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1466             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1467             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1468             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1469
1470             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1471             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1472             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1473             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1474             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1475             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1476             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1477             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1478             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1479
1480             fjx0             = _mm_setzero_ps();
1481             fjy0             = _mm_setzero_ps();
1482             fjz0             = _mm_setzero_ps();
1483             fjx1             = _mm_setzero_ps();
1484             fjy1             = _mm_setzero_ps();
1485             fjz1             = _mm_setzero_ps();
1486             fjx2             = _mm_setzero_ps();
1487             fjy2             = _mm_setzero_ps();
1488             fjz2             = _mm_setzero_ps();
1489
1490             /**************************
1491              * CALCULATE INTERACTIONS *
1492              **************************/
1493
1494             r00              = _mm_mul_ps(rsq00,rinv00);
1495             r00              = _mm_andnot_ps(dummy_mask,r00);
1496
1497             /* Calculate table index by multiplying r with table scale and truncate to integer */
1498             rt               = _mm_mul_ps(r00,vftabscale);
1499             vfitab           = _mm_cvttps_epi32(rt);
1500 #ifdef __XOP__
1501             vfeps            = _mm_frcz_ps(rt);
1502 #else
1503             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1504 #endif
1505             twovfeps         = _mm_add_ps(vfeps,vfeps);
1506             vfitab           = _mm_slli_epi32(vfitab,3);
1507
1508             /* REACTION-FIELD ELECTROSTATICS */
1509             felec            = _mm_mul_ps(qq00,_mm_msub_ps(rinv00,rinvsq00,krf2));
1510
1511             /* CUBIC SPLINE TABLE DISPERSION */
1512             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1513             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1514             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1515             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1516             _MM_TRANSPOSE4_PS(Y,F,G,H);
1517             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1518             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1519             fvdw6            = _mm_mul_ps(c6_00,FF);
1520
1521             /* CUBIC SPLINE TABLE REPULSION */
1522             vfitab           = _mm_add_epi32(vfitab,ifour);
1523             Y                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,0) );
1524             F                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,1) );
1525             G                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,2) );
1526             H                = _mm_load_ps( vftab + _mm_extract_epi32(vfitab,3) );
1527             _MM_TRANSPOSE4_PS(Y,F,G,H);
1528             Fp               = _mm_macc_ps(vfeps,_mm_macc_ps(H,vfeps,G),F);
1529             FF               = _mm_macc_ps(vfeps,_mm_macc_ps(twovfeps,H,G),Fp);
1530             fvdw12           = _mm_mul_ps(c12_00,FF);
1531             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1532
1533             fscal            = _mm_add_ps(felec,fvdw);
1534
1535             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1536
1537              /* Update vectorial force */
1538             fix0             = _mm_macc_ps(dx00,fscal,fix0);
1539             fiy0             = _mm_macc_ps(dy00,fscal,fiy0);
1540             fiz0             = _mm_macc_ps(dz00,fscal,fiz0);
1541
1542             fjx0             = _mm_macc_ps(dx00,fscal,fjx0);
1543             fjy0             = _mm_macc_ps(dy00,fscal,fjy0);
1544             fjz0             = _mm_macc_ps(dz00,fscal,fjz0);
1545
1546             /**************************
1547              * CALCULATE INTERACTIONS *
1548              **************************/
1549
1550             /* REACTION-FIELD ELECTROSTATICS */
1551             felec            = _mm_mul_ps(qq01,_mm_msub_ps(rinv01,rinvsq01,krf2));
1552
1553             fscal            = felec;
1554
1555             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1556
1557              /* Update vectorial force */
1558             fix0             = _mm_macc_ps(dx01,fscal,fix0);
1559             fiy0             = _mm_macc_ps(dy01,fscal,fiy0);
1560             fiz0             = _mm_macc_ps(dz01,fscal,fiz0);
1561
1562             fjx1             = _mm_macc_ps(dx01,fscal,fjx1);
1563             fjy1             = _mm_macc_ps(dy01,fscal,fjy1);
1564             fjz1             = _mm_macc_ps(dz01,fscal,fjz1);
1565
1566             /**************************
1567              * CALCULATE INTERACTIONS *
1568              **************************/
1569
1570             /* REACTION-FIELD ELECTROSTATICS */
1571             felec            = _mm_mul_ps(qq02,_mm_msub_ps(rinv02,rinvsq02,krf2));
1572
1573             fscal            = felec;
1574
1575             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1576
1577              /* Update vectorial force */
1578             fix0             = _mm_macc_ps(dx02,fscal,fix0);
1579             fiy0             = _mm_macc_ps(dy02,fscal,fiy0);
1580             fiz0             = _mm_macc_ps(dz02,fscal,fiz0);
1581
1582             fjx2             = _mm_macc_ps(dx02,fscal,fjx2);
1583             fjy2             = _mm_macc_ps(dy02,fscal,fjy2);
1584             fjz2             = _mm_macc_ps(dz02,fscal,fjz2);
1585
1586             /**************************
1587              * CALCULATE INTERACTIONS *
1588              **************************/
1589
1590             /* REACTION-FIELD ELECTROSTATICS */
1591             felec            = _mm_mul_ps(qq10,_mm_msub_ps(rinv10,rinvsq10,krf2));
1592
1593             fscal            = felec;
1594
1595             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1596
1597              /* Update vectorial force */
1598             fix1             = _mm_macc_ps(dx10,fscal,fix1);
1599             fiy1             = _mm_macc_ps(dy10,fscal,fiy1);
1600             fiz1             = _mm_macc_ps(dz10,fscal,fiz1);
1601
1602             fjx0             = _mm_macc_ps(dx10,fscal,fjx0);
1603             fjy0             = _mm_macc_ps(dy10,fscal,fjy0);
1604             fjz0             = _mm_macc_ps(dz10,fscal,fjz0);
1605
1606             /**************************
1607              * CALCULATE INTERACTIONS *
1608              **************************/
1609
1610             /* REACTION-FIELD ELECTROSTATICS */
1611             felec            = _mm_mul_ps(qq11,_mm_msub_ps(rinv11,rinvsq11,krf2));
1612
1613             fscal            = felec;
1614
1615             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1616
1617              /* Update vectorial force */
1618             fix1             = _mm_macc_ps(dx11,fscal,fix1);
1619             fiy1             = _mm_macc_ps(dy11,fscal,fiy1);
1620             fiz1             = _mm_macc_ps(dz11,fscal,fiz1);
1621
1622             fjx1             = _mm_macc_ps(dx11,fscal,fjx1);
1623             fjy1             = _mm_macc_ps(dy11,fscal,fjy1);
1624             fjz1             = _mm_macc_ps(dz11,fscal,fjz1);
1625
1626             /**************************
1627              * CALCULATE INTERACTIONS *
1628              **************************/
1629
1630             /* REACTION-FIELD ELECTROSTATICS */
1631             felec            = _mm_mul_ps(qq12,_mm_msub_ps(rinv12,rinvsq12,krf2));
1632
1633             fscal            = felec;
1634
1635             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1636
1637              /* Update vectorial force */
1638             fix1             = _mm_macc_ps(dx12,fscal,fix1);
1639             fiy1             = _mm_macc_ps(dy12,fscal,fiy1);
1640             fiz1             = _mm_macc_ps(dz12,fscal,fiz1);
1641
1642             fjx2             = _mm_macc_ps(dx12,fscal,fjx2);
1643             fjy2             = _mm_macc_ps(dy12,fscal,fjy2);
1644             fjz2             = _mm_macc_ps(dz12,fscal,fjz2);
1645
1646             /**************************
1647              * CALCULATE INTERACTIONS *
1648              **************************/
1649
1650             /* REACTION-FIELD ELECTROSTATICS */
1651             felec            = _mm_mul_ps(qq20,_mm_msub_ps(rinv20,rinvsq20,krf2));
1652
1653             fscal            = felec;
1654
1655             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1656
1657              /* Update vectorial force */
1658             fix2             = _mm_macc_ps(dx20,fscal,fix2);
1659             fiy2             = _mm_macc_ps(dy20,fscal,fiy2);
1660             fiz2             = _mm_macc_ps(dz20,fscal,fiz2);
1661
1662             fjx0             = _mm_macc_ps(dx20,fscal,fjx0);
1663             fjy0             = _mm_macc_ps(dy20,fscal,fjy0);
1664             fjz0             = _mm_macc_ps(dz20,fscal,fjz0);
1665
1666             /**************************
1667              * CALCULATE INTERACTIONS *
1668              **************************/
1669
1670             /* REACTION-FIELD ELECTROSTATICS */
1671             felec            = _mm_mul_ps(qq21,_mm_msub_ps(rinv21,rinvsq21,krf2));
1672
1673             fscal            = felec;
1674
1675             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1676
1677              /* Update vectorial force */
1678             fix2             = _mm_macc_ps(dx21,fscal,fix2);
1679             fiy2             = _mm_macc_ps(dy21,fscal,fiy2);
1680             fiz2             = _mm_macc_ps(dz21,fscal,fiz2);
1681
1682             fjx1             = _mm_macc_ps(dx21,fscal,fjx1);
1683             fjy1             = _mm_macc_ps(dy21,fscal,fjy1);
1684             fjz1             = _mm_macc_ps(dz21,fscal,fjz1);
1685
1686             /**************************
1687              * CALCULATE INTERACTIONS *
1688              **************************/
1689
1690             /* REACTION-FIELD ELECTROSTATICS */
1691             felec            = _mm_mul_ps(qq22,_mm_msub_ps(rinv22,rinvsq22,krf2));
1692
1693             fscal            = felec;
1694
1695             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1696
1697              /* Update vectorial force */
1698             fix2             = _mm_macc_ps(dx22,fscal,fix2);
1699             fiy2             = _mm_macc_ps(dy22,fscal,fiy2);
1700             fiz2             = _mm_macc_ps(dz22,fscal,fiz2);
1701
1702             fjx2             = _mm_macc_ps(dx22,fscal,fjx2);
1703             fjy2             = _mm_macc_ps(dy22,fscal,fjy2);
1704             fjz2             = _mm_macc_ps(dz22,fscal,fjz2);
1705
1706             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1707             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1708             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1709             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1710
1711             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1712                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1713
1714             /* Inner loop uses 298 flops */
1715         }
1716
1717         /* End of innermost loop */
1718
1719         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1720                                               f+i_coord_offset,fshift+i_shift_offset);
1721
1722         /* Increment number of inner iterations */
1723         inneriter                  += j_index_end - j_index_start;
1724
1725         /* Outer loop uses 18 flops */
1726     }
1727
1728     /* Increment number of outer iterations */
1729     outeriter        += nri;
1730
1731     /* Update outer/inner flops */
1732
1733     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);
1734 }