src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse4_1_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            CubicSplineTable
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 113     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 114     __m128i          vfitab;
 115     __m128i          ifour       = _mm_set1_epi32(4);
 116     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 117     real             *vftab;
 118     __m128           dummy_mask,cutoff_mask;
 119     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 120     __m128           one     = _mm_set1_ps(1.0);
 121     __m128           two     = _mm_set1_ps(2.0);
 122     x                = xx[0];
 123     f                = ff[0];
 124
 125     nri              = nlist->nri;
 126     iinr             = nlist->iinr;
 127     jindex           = nlist->jindex;
 128     jjnr             = nlist->jjnr;
 129     shiftidx         = nlist->shift;
 130     gid              = nlist->gid;
 131     shiftvec         = fr->shift_vec[0];
 132     fshift           = fr->fshift[0];
 133     facel            = _mm_set1_ps(fr->epsfac);
 134     charge           = mdatoms->chargeA;
 135     krf              = _mm_set1_ps(fr->ic->k_rf);
 136     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 137     crf              = _mm_set1_ps(fr->ic->c_rf);
 138     nvdwtype         = fr->ntype;
 139     vdwparam         = fr->nbfp;
 140     vdwtype          = mdatoms->typeA;
 141
 142     vftab            = kernel_data->table_vdw->data;
 143     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 144
 145     /* Setup water-specific parameters */
 146     inr              = nlist->iinr[0];
 147     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 148     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 149     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 150     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 151
 152     jq0              = _mm_set1_ps(charge[inr+0]);
 153     jq1              = _mm_set1_ps(charge[inr+1]);
 154     jq2              = _mm_set1_ps(charge[inr+2]);
 155     vdwjidx0A        = 2*vdwtype[inr+0];
 156     qq00             = _mm_mul_ps(iq0,jq0);
 157     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 158     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 159     qq01             = _mm_mul_ps(iq0,jq1);
 160     qq02             = _mm_mul_ps(iq0,jq2);
 161     qq10             = _mm_mul_ps(iq1,jq0);
 162     qq11             = _mm_mul_ps(iq1,jq1);
 163     qq12             = _mm_mul_ps(iq1,jq2);
 164     qq20             = _mm_mul_ps(iq2,jq0);
 165     qq21             = _mm_mul_ps(iq2,jq1);
 166     qq22             = _mm_mul_ps(iq2,jq2);
 167
 168     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 169     rcutoff_scalar   = fr->rcoulomb;
 170     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 171     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 172
 173     /* Avoid stupid compiler warnings */
 174     jnrA = jnrB = jnrC = jnrD = 0;
 175     j_coord_offsetA = 0;
 176     j_coord_offsetB = 0;
 177     j_coord_offsetC = 0;
 178     j_coord_offsetD = 0;
 179
 180     outeriter        = 0;
 181     inneriter        = 0;
 182
 183     for(iidx=0;iidx<4*DIM;iidx++)
 184     {
 185         scratch[iidx] = 0.0;
 186     }
 187
 188     /* Start outer loop over neighborlists */
 189     for(iidx=0; iidx<nri; iidx++)
 190     {
 191         /* Load shift vector for this list */
 192         i_shift_offset   = DIM*shiftidx[iidx];
 193
 194         /* Load limits for loop over neighbors */
 195         j_index_start    = jindex[iidx];
 196         j_index_end      = jindex[iidx+1];
 197
 198         /* Get outer coordinate index */
 199         inr              = iinr[iidx];
 200         i_coord_offset   = DIM*inr;
 201
 202         /* Load i particle coords and add shift vector */
 203         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 204                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 205
 206         fix0             = _mm_setzero_ps();
 207         fiy0             = _mm_setzero_ps();
 208         fiz0             = _mm_setzero_ps();
 209         fix1             = _mm_setzero_ps();
 210         fiy1             = _mm_setzero_ps();
 211         fiz1             = _mm_setzero_ps();
 212         fix2             = _mm_setzero_ps();
 213         fiy2             = _mm_setzero_ps();
 214         fiz2             = _mm_setzero_ps();
 215
 216         /* Reset potential sums */
 217         velecsum         = _mm_setzero_ps();
 218         vvdwsum          = _mm_setzero_ps();
 219
 220         /* Start inner kernel loop */
 221         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 222         {
 223
 224             /* Get j neighbor index, and coordinate index */
 225             jnrA             = jjnr[jidx];
 226             jnrB             = jjnr[jidx+1];
 227             jnrC             = jjnr[jidx+2];
 228             jnrD             = jjnr[jidx+3];
 229             j_coord_offsetA  = DIM*jnrA;
 230             j_coord_offsetB  = DIM*jnrB;
 231             j_coord_offsetC  = DIM*jnrC;
 232             j_coord_offsetD  = DIM*jnrD;
 233
 234             /* load j atom coordinates */
 235             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 236                                               x+j_coord_offsetC,x+j_coord_offsetD,
 237                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 238
 239             /* Calculate displacement vector */
 240             dx00             = _mm_sub_ps(ix0,jx0);
 241             dy00             = _mm_sub_ps(iy0,jy0);
 242             dz00             = _mm_sub_ps(iz0,jz0);
 243             dx01             = _mm_sub_ps(ix0,jx1);
 244             dy01             = _mm_sub_ps(iy0,jy1);
 245             dz01             = _mm_sub_ps(iz0,jz1);
 246             dx02             = _mm_sub_ps(ix0,jx2);
 247             dy02             = _mm_sub_ps(iy0,jy2);
 248             dz02             = _mm_sub_ps(iz0,jz2);
 249             dx10             = _mm_sub_ps(ix1,jx0);
 250             dy10             = _mm_sub_ps(iy1,jy0);
 251             dz10             = _mm_sub_ps(iz1,jz0);
 252             dx11             = _mm_sub_ps(ix1,jx1);
 253             dy11             = _mm_sub_ps(iy1,jy1);
 254             dz11             = _mm_sub_ps(iz1,jz1);
 255             dx12             = _mm_sub_ps(ix1,jx2);
 256             dy12             = _mm_sub_ps(iy1,jy2);
 257             dz12             = _mm_sub_ps(iz1,jz2);
 258             dx20             = _mm_sub_ps(ix2,jx0);
 259             dy20             = _mm_sub_ps(iy2,jy0);
 260             dz20             = _mm_sub_ps(iz2,jz0);
 261             dx21             = _mm_sub_ps(ix2,jx1);
 262             dy21             = _mm_sub_ps(iy2,jy1);
 263             dz21             = _mm_sub_ps(iz2,jz1);
 264             dx22             = _mm_sub_ps(ix2,jx2);
 265             dy22             = _mm_sub_ps(iy2,jy2);
 266             dz22             = _mm_sub_ps(iz2,jz2);
 267
 268             /* Calculate squared distance and things based on it */
 269             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 270             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 271             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 272             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 273             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 274             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 275             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 276             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 277             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 278
 279             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 280             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 281             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 282             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 283             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 284             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 285             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 286             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 287             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 288
 289             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 290             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 291             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 292             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 293             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 294             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 295             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 296             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 297             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 298
 299             fjx0             = _mm_setzero_ps();
 300             fjy0             = _mm_setzero_ps();
 301             fjz0             = _mm_setzero_ps();
 302             fjx1             = _mm_setzero_ps();
 303             fjy1             = _mm_setzero_ps();
 304             fjz1             = _mm_setzero_ps();
 305             fjx2             = _mm_setzero_ps();
 306             fjy2             = _mm_setzero_ps();
 307             fjz2             = _mm_setzero_ps();
 308
 309             /**************************
 310              * CALCULATE INTERACTIONS *
 311              **************************/
 312
 313             if (gmx_mm_any_lt(rsq00,rcutoff2))
 314             {
 315
 316             r00              = _mm_mul_ps(rsq00,rinv00);
 317
 318             /* Calculate table index by multiplying r with table scale and truncate to integer */
 319             rt               = _mm_mul_ps(r00,vftabscale);
 320             vfitab           = _mm_cvttps_epi32(rt);
 321             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 322             vfitab           = _mm_slli_epi32(vfitab,3);
 323
 324             /* REACTION-FIELD ELECTROSTATICS */
 325             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 326             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 327
 328             /* CUBIC SPLINE TABLE DISPERSION */
 329             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 330             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 331             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 332             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 333             _MM_TRANSPOSE4_PS(Y,F,G,H);
 334             Heps             = _mm_mul_ps(vfeps,H);
 335             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 336             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 337             vvdw6            = _mm_mul_ps(c6_00,VV);
 338             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 339             fvdw6            = _mm_mul_ps(c6_00,FF);
 340
 341             /* CUBIC SPLINE TABLE REPULSION */
 342             vfitab           = _mm_add_epi32(vfitab,ifour);
 343             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 344             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 345             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 346             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 347             _MM_TRANSPOSE4_PS(Y,F,G,H);
 348             Heps             = _mm_mul_ps(vfeps,H);
 349             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 350             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 351             vvdw12           = _mm_mul_ps(c12_00,VV);
 352             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 353             fvdw12           = _mm_mul_ps(c12_00,FF);
 354             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 355             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 356
 357             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 358
 359             /* Update potential sum for this i atom from the interaction with this j atom. */
 360             velec            = _mm_and_ps(velec,cutoff_mask);
 361             velecsum         = _mm_add_ps(velecsum,velec);
 362             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 363             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 364
 365             fscal            = _mm_add_ps(felec,fvdw);
 366
 367             fscal            = _mm_and_ps(fscal,cutoff_mask);
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm_mul_ps(fscal,dx00);
 371             ty               = _mm_mul_ps(fscal,dy00);
 372             tz               = _mm_mul_ps(fscal,dz00);
 373
 374             /* Update vectorial force */
 375             fix0             = _mm_add_ps(fix0,tx);
 376             fiy0             = _mm_add_ps(fiy0,ty);
 377             fiz0             = _mm_add_ps(fiz0,tz);
 378
 379             fjx0             = _mm_add_ps(fjx0,tx);
 380             fjy0             = _mm_add_ps(fjy0,ty);
 381             fjz0             = _mm_add_ps(fjz0,tz);
 382
 383             }
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             if (gmx_mm_any_lt(rsq01,rcutoff2))
 390             {
 391
 392             /* REACTION-FIELD ELECTROSTATICS */
 393             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 394             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 395
 396             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velec            = _mm_and_ps(velec,cutoff_mask);
 400             velecsum         = _mm_add_ps(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             fscal            = _mm_and_ps(fscal,cutoff_mask);
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm_mul_ps(fscal,dx01);
 408             ty               = _mm_mul_ps(fscal,dy01);
 409             tz               = _mm_mul_ps(fscal,dz01);
 410
 411             /* Update vectorial force */
 412             fix0             = _mm_add_ps(fix0,tx);
 413             fiy0             = _mm_add_ps(fiy0,ty);
 414             fiz0             = _mm_add_ps(fiz0,tz);
 415
 416             fjx1             = _mm_add_ps(fjx1,tx);
 417             fjy1             = _mm_add_ps(fjy1,ty);
 418             fjz1             = _mm_add_ps(fjz1,tz);
 419
 420             }
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             if (gmx_mm_any_lt(rsq02,rcutoff2))
 427             {
 428
 429             /* REACTION-FIELD ELECTROSTATICS */
 430             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 431             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 432
 433             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 434
 435             /* Update potential sum for this i atom from the interaction with this j atom. */
 436             velec            = _mm_and_ps(velec,cutoff_mask);
 437             velecsum         = _mm_add_ps(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441             fscal            = _mm_and_ps(fscal,cutoff_mask);
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = _mm_mul_ps(fscal,dx02);
 445             ty               = _mm_mul_ps(fscal,dy02);
 446             tz               = _mm_mul_ps(fscal,dz02);
 447
 448             /* Update vectorial force */
 449             fix0             = _mm_add_ps(fix0,tx);
 450             fiy0             = _mm_add_ps(fiy0,ty);
 451             fiz0             = _mm_add_ps(fiz0,tz);
 452
 453             fjx2             = _mm_add_ps(fjx2,tx);
 454             fjy2             = _mm_add_ps(fjy2,ty);
 455             fjz2             = _mm_add_ps(fjz2,tz);
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (gmx_mm_any_lt(rsq10,rcutoff2))
 464             {
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 468             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 469
 470             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velec            = _mm_and_ps(velec,cutoff_mask);
 474             velecsum         = _mm_add_ps(velecsum,velec);
 475
 476             fscal            = felec;
 477
 478             fscal            = _mm_and_ps(fscal,cutoff_mask);
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = _mm_mul_ps(fscal,dx10);
 482             ty               = _mm_mul_ps(fscal,dy10);
 483             tz               = _mm_mul_ps(fscal,dz10);
 484
 485             /* Update vectorial force */
 486             fix1             = _mm_add_ps(fix1,tx);
 487             fiy1             = _mm_add_ps(fiy1,ty);
 488             fiz1             = _mm_add_ps(fiz1,tz);
 489
 490             fjx0             = _mm_add_ps(fjx0,tx);
 491             fjy0             = _mm_add_ps(fjy0,ty);
 492             fjz0             = _mm_add_ps(fjz0,tz);
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (gmx_mm_any_lt(rsq11,rcutoff2))
 501             {
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 505             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 506
 507             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 508
 509             /* Update potential sum for this i atom from the interaction with this j atom. */
 510             velec            = _mm_and_ps(velec,cutoff_mask);
 511             velecsum         = _mm_add_ps(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             fscal            = _mm_and_ps(fscal,cutoff_mask);
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm_mul_ps(fscal,dx11);
 519             ty               = _mm_mul_ps(fscal,dy11);
 520             tz               = _mm_mul_ps(fscal,dz11);
 521
 522             /* Update vectorial force */
 523             fix1             = _mm_add_ps(fix1,tx);
 524             fiy1             = _mm_add_ps(fiy1,ty);
 525             fiz1             = _mm_add_ps(fiz1,tz);
 526
 527             fjx1             = _mm_add_ps(fjx1,tx);
 528             fjy1             = _mm_add_ps(fjy1,ty);
 529             fjz1             = _mm_add_ps(fjz1,tz);
 530
 531             }
 532
 533             /**************************
 534              * CALCULATE INTERACTIONS *
 535              **************************/
 536
 537             if (gmx_mm_any_lt(rsq12,rcutoff2))
 538             {
 539
 540             /* REACTION-FIELD ELECTROSTATICS */
 541             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 542             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 543
 544             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 545
 546             /* Update potential sum for this i atom from the interaction with this j atom. */
 547             velec            = _mm_and_ps(velec,cutoff_mask);
 548             velecsum         = _mm_add_ps(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552             fscal            = _mm_and_ps(fscal,cutoff_mask);
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = _mm_mul_ps(fscal,dx12);
 556             ty               = _mm_mul_ps(fscal,dy12);
 557             tz               = _mm_mul_ps(fscal,dz12);
 558
 559             /* Update vectorial force */
 560             fix1             = _mm_add_ps(fix1,tx);
 561             fiy1             = _mm_add_ps(fiy1,ty);
 562             fiz1             = _mm_add_ps(fiz1,tz);
 563
 564             fjx2             = _mm_add_ps(fjx2,tx);
 565             fjy2             = _mm_add_ps(fjy2,ty);
 566             fjz2             = _mm_add_ps(fjz2,tz);
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (gmx_mm_any_lt(rsq20,rcutoff2))
 575             {
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 579             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 580
 581             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velec            = _mm_and_ps(velec,cutoff_mask);
 585             velecsum         = _mm_add_ps(velecsum,velec);
 586
 587             fscal            = felec;
 588
 589             fscal            = _mm_and_ps(fscal,cutoff_mask);
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = _mm_mul_ps(fscal,dx20);
 593             ty               = _mm_mul_ps(fscal,dy20);
 594             tz               = _mm_mul_ps(fscal,dz20);
 595
 596             /* Update vectorial force */
 597             fix2             = _mm_add_ps(fix2,tx);
 598             fiy2             = _mm_add_ps(fiy2,ty);
 599             fiz2             = _mm_add_ps(fiz2,tz);
 600
 601             fjx0             = _mm_add_ps(fjx0,tx);
 602             fjy0             = _mm_add_ps(fjy0,ty);
 603             fjz0             = _mm_add_ps(fjz0,tz);
 604
 605             }
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             if (gmx_mm_any_lt(rsq21,rcutoff2))
 612             {
 613
 614             /* REACTION-FIELD ELECTROSTATICS */
 615             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 616             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 617
 618             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 619
 620             /* Update potential sum for this i atom from the interaction with this j atom. */
 621             velec            = _mm_and_ps(velec,cutoff_mask);
 622             velecsum         = _mm_add_ps(velecsum,velec);
 623
 624             fscal            = felec;
 625
 626             fscal            = _mm_and_ps(fscal,cutoff_mask);
 627
 628             /* Calculate temporary vectorial force */
 629             tx               = _mm_mul_ps(fscal,dx21);
 630             ty               = _mm_mul_ps(fscal,dy21);
 631             tz               = _mm_mul_ps(fscal,dz21);
 632
 633             /* Update vectorial force */
 634             fix2             = _mm_add_ps(fix2,tx);
 635             fiy2             = _mm_add_ps(fiy2,ty);
 636             fiz2             = _mm_add_ps(fiz2,tz);
 637
 638             fjx1             = _mm_add_ps(fjx1,tx);
 639             fjy1             = _mm_add_ps(fjy1,ty);
 640             fjz1             = _mm_add_ps(fjz1,tz);
 641
 642             }
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             if (gmx_mm_any_lt(rsq22,rcutoff2))
 649             {
 650
 651             /* REACTION-FIELD ELECTROSTATICS */
 652             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 653             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 654
 655             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 656
 657             /* Update potential sum for this i atom from the interaction with this j atom. */
 658             velec            = _mm_and_ps(velec,cutoff_mask);
 659             velecsum         = _mm_add_ps(velecsum,velec);
 660
 661             fscal            = felec;
 662
 663             fscal            = _mm_and_ps(fscal,cutoff_mask);
 664
 665             /* Calculate temporary vectorial force */
 666             tx               = _mm_mul_ps(fscal,dx22);
 667             ty               = _mm_mul_ps(fscal,dy22);
 668             tz               = _mm_mul_ps(fscal,dz22);
 669
 670             /* Update vectorial force */
 671             fix2             = _mm_add_ps(fix2,tx);
 672             fiy2             = _mm_add_ps(fiy2,ty);
 673             fiz2             = _mm_add_ps(fiz2,tz);
 674
 675             fjx2             = _mm_add_ps(fjx2,tx);
 676             fjy2             = _mm_add_ps(fjy2,ty);
 677             fjz2             = _mm_add_ps(fjz2,tz);
 678
 679             }
 680
 681             fjptrA             = f+j_coord_offsetA;
 682             fjptrB             = f+j_coord_offsetB;
 683             fjptrC             = f+j_coord_offsetC;
 684             fjptrD             = f+j_coord_offsetD;
 685
 686             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 687                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 688
 689             /* Inner loop uses 360 flops */
 690         }
 691
 692         if(jidx<j_index_end)
 693         {
 694
 695             /* Get j neighbor index, and coordinate index */
 696             jnrlistA         = jjnr[jidx];
 697             jnrlistB         = jjnr[jidx+1];
 698             jnrlistC         = jjnr[jidx+2];
 699             jnrlistD         = jjnr[jidx+3];
 700             /* Sign of each element will be negative for non-real atoms.
 701              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 702              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 703              */
 704             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 705             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 706             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 707             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 708             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 709             j_coord_offsetA  = DIM*jnrA;
 710             j_coord_offsetB  = DIM*jnrB;
 711             j_coord_offsetC  = DIM*jnrC;
 712             j_coord_offsetD  = DIM*jnrD;
 713
 714             /* load j atom coordinates */
 715             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 716                                               x+j_coord_offsetC,x+j_coord_offsetD,
 717                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 718
 719             /* Calculate displacement vector */
 720             dx00             = _mm_sub_ps(ix0,jx0);
 721             dy00             = _mm_sub_ps(iy0,jy0);
 722             dz00             = _mm_sub_ps(iz0,jz0);
 723             dx01             = _mm_sub_ps(ix0,jx1);
 724             dy01             = _mm_sub_ps(iy0,jy1);
 725             dz01             = _mm_sub_ps(iz0,jz1);
 726             dx02             = _mm_sub_ps(ix0,jx2);
 727             dy02             = _mm_sub_ps(iy0,jy2);
 728             dz02             = _mm_sub_ps(iz0,jz2);
 729             dx10             = _mm_sub_ps(ix1,jx0);
 730             dy10             = _mm_sub_ps(iy1,jy0);
 731             dz10             = _mm_sub_ps(iz1,jz0);
 732             dx11             = _mm_sub_ps(ix1,jx1);
 733             dy11             = _mm_sub_ps(iy1,jy1);
 734             dz11             = _mm_sub_ps(iz1,jz1);
 735             dx12             = _mm_sub_ps(ix1,jx2);
 736             dy12             = _mm_sub_ps(iy1,jy2);
 737             dz12             = _mm_sub_ps(iz1,jz2);
 738             dx20             = _mm_sub_ps(ix2,jx0);
 739             dy20             = _mm_sub_ps(iy2,jy0);
 740             dz20             = _mm_sub_ps(iz2,jz0);
 741             dx21             = _mm_sub_ps(ix2,jx1);
 742             dy21             = _mm_sub_ps(iy2,jy1);
 743             dz21             = _mm_sub_ps(iz2,jz1);
 744             dx22             = _mm_sub_ps(ix2,jx2);
 745             dy22             = _mm_sub_ps(iy2,jy2);
 746             dz22             = _mm_sub_ps(iz2,jz2);
 747
 748             /* Calculate squared distance and things based on it */
 749             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 750             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 751             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 752             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 753             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 754             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 755             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 756             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 757             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 758
 759             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 760             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 761             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 762             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 763             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 764             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 765             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 766             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 767             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 768
 769             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 770             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 771             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 772             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 773             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 774             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 775             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 776             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 777             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 778
 779             fjx0             = _mm_setzero_ps();
 780             fjy0             = _mm_setzero_ps();
 781             fjz0             = _mm_setzero_ps();
 782             fjx1             = _mm_setzero_ps();
 783             fjy1             = _mm_setzero_ps();
 784             fjz1             = _mm_setzero_ps();
 785             fjx2             = _mm_setzero_ps();
 786             fjy2             = _mm_setzero_ps();
 787             fjz2             = _mm_setzero_ps();
 788
 789             /**************************
 790              * CALCULATE INTERACTIONS *
 791              **************************/
 792
 793             if (gmx_mm_any_lt(rsq00,rcutoff2))
 794             {
 795
 796             r00              = _mm_mul_ps(rsq00,rinv00);
 797             r00              = _mm_andnot_ps(dummy_mask,r00);
 798
 799             /* Calculate table index by multiplying r with table scale and truncate to integer */
 800             rt               = _mm_mul_ps(r00,vftabscale);
 801             vfitab           = _mm_cvttps_epi32(rt);
 802             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
 803             vfitab           = _mm_slli_epi32(vfitab,3);
 804
 805             /* REACTION-FIELD ELECTROSTATICS */
 806             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 807             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 808
 809             /* CUBIC SPLINE TABLE DISPERSION */
 810             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 811             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 812             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 813             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 814             _MM_TRANSPOSE4_PS(Y,F,G,H);
 815             Heps             = _mm_mul_ps(vfeps,H);
 816             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 817             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 818             vvdw6            = _mm_mul_ps(c6_00,VV);
 819             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 820             fvdw6            = _mm_mul_ps(c6_00,FF);
 821
 822             /* CUBIC SPLINE TABLE REPULSION */
 823             vfitab           = _mm_add_epi32(vfitab,ifour);
 824             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 825             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 826             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 827             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 828             _MM_TRANSPOSE4_PS(Y,F,G,H);
 829             Heps             = _mm_mul_ps(vfeps,H);
 830             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 831             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 832             vvdw12           = _mm_mul_ps(c12_00,VV);
 833             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 834             fvdw12           = _mm_mul_ps(c12_00,FF);
 835             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 836             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 837
 838             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 839
 840             /* Update potential sum for this i atom from the interaction with this j atom. */
 841             velec            = _mm_and_ps(velec,cutoff_mask);
 842             velec            = _mm_andnot_ps(dummy_mask,velec);
 843             velecsum         = _mm_add_ps(velecsum,velec);
 844             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 845             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 846             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 847
 848             fscal            = _mm_add_ps(felec,fvdw);
 849
 850             fscal            = _mm_and_ps(fscal,cutoff_mask);
 851
 852             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 853
 854             /* Calculate temporary vectorial force */
 855             tx               = _mm_mul_ps(fscal,dx00);
 856             ty               = _mm_mul_ps(fscal,dy00);
 857             tz               = _mm_mul_ps(fscal,dz00);
 858
 859             /* Update vectorial force */
 860             fix0             = _mm_add_ps(fix0,tx);
 861             fiy0             = _mm_add_ps(fiy0,ty);
 862             fiz0             = _mm_add_ps(fiz0,tz);
 863
 864             fjx0             = _mm_add_ps(fjx0,tx);
 865             fjy0             = _mm_add_ps(fjy0,ty);
 866             fjz0             = _mm_add_ps(fjz0,tz);
 867
 868             }
 869
 870             /**************************
 871              * CALCULATE INTERACTIONS *
 872              **************************/
 873
 874             if (gmx_mm_any_lt(rsq01,rcutoff2))
 875             {
 876
 877             /* REACTION-FIELD ELECTROSTATICS */
 878             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 879             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 880
 881             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 882
 883             /* Update potential sum for this i atom from the interaction with this j atom. */
 884             velec            = _mm_and_ps(velec,cutoff_mask);
 885             velec            = _mm_andnot_ps(dummy_mask,velec);
 886             velecsum         = _mm_add_ps(velecsum,velec);
 887
 888             fscal            = felec;
 889
 890             fscal            = _mm_and_ps(fscal,cutoff_mask);
 891
 892             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 893
 894             /* Calculate temporary vectorial force */
 895             tx               = _mm_mul_ps(fscal,dx01);
 896             ty               = _mm_mul_ps(fscal,dy01);
 897             tz               = _mm_mul_ps(fscal,dz01);
 898
 899             /* Update vectorial force */
 900             fix0             = _mm_add_ps(fix0,tx);
 901             fiy0             = _mm_add_ps(fiy0,ty);
 902             fiz0             = _mm_add_ps(fiz0,tz);
 903
 904             fjx1             = _mm_add_ps(fjx1,tx);
 905             fjy1             = _mm_add_ps(fjy1,ty);
 906             fjz1             = _mm_add_ps(fjz1,tz);
 907
 908             }
 909
 910             /**************************
 911              * CALCULATE INTERACTIONS *
 912              **************************/
 913
 914             if (gmx_mm_any_lt(rsq02,rcutoff2))
 915             {
 916
 917             /* REACTION-FIELD ELECTROSTATICS */
 918             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 919             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 920
 921             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 922
 923             /* Update potential sum for this i atom from the interaction with this j atom. */
 924             velec            = _mm_and_ps(velec,cutoff_mask);
 925             velec            = _mm_andnot_ps(dummy_mask,velec);
 926             velecsum         = _mm_add_ps(velecsum,velec);
 927
 928             fscal            = felec;
 929
 930             fscal            = _mm_and_ps(fscal,cutoff_mask);
 931
 932             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 933
 934             /* Calculate temporary vectorial force */
 935             tx               = _mm_mul_ps(fscal,dx02);
 936             ty               = _mm_mul_ps(fscal,dy02);
 937             tz               = _mm_mul_ps(fscal,dz02);
 938
 939             /* Update vectorial force */
 940             fix0             = _mm_add_ps(fix0,tx);
 941             fiy0             = _mm_add_ps(fiy0,ty);
 942             fiz0             = _mm_add_ps(fiz0,tz);
 943
 944             fjx2             = _mm_add_ps(fjx2,tx);
 945             fjy2             = _mm_add_ps(fjy2,ty);
 946             fjz2             = _mm_add_ps(fjz2,tz);
 947
 948             }
 949
 950             /**************************
 951              * CALCULATE INTERACTIONS *
 952              **************************/
 953
 954             if (gmx_mm_any_lt(rsq10,rcutoff2))
 955             {
 956
 957             /* REACTION-FIELD ELECTROSTATICS */
 958             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 959             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 960
 961             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 962
 963             /* Update potential sum for this i atom from the interaction with this j atom. */
 964             velec            = _mm_and_ps(velec,cutoff_mask);
 965             velec            = _mm_andnot_ps(dummy_mask,velec);
 966             velecsum         = _mm_add_ps(velecsum,velec);
 967
 968             fscal            = felec;
 969
 970             fscal            = _mm_and_ps(fscal,cutoff_mask);
 971
 972             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 973
 974             /* Calculate temporary vectorial force */
 975             tx               = _mm_mul_ps(fscal,dx10);
 976             ty               = _mm_mul_ps(fscal,dy10);
 977             tz               = _mm_mul_ps(fscal,dz10);
 978
 979             /* Update vectorial force */
 980             fix1             = _mm_add_ps(fix1,tx);
 981             fiy1             = _mm_add_ps(fiy1,ty);
 982             fiz1             = _mm_add_ps(fiz1,tz);
 983
 984             fjx0             = _mm_add_ps(fjx0,tx);
 985             fjy0             = _mm_add_ps(fjy0,ty);
 986             fjz0             = _mm_add_ps(fjz0,tz);
 987
 988             }
 989
 990             /**************************
 991              * CALCULATE INTERACTIONS *
 992              **************************/
 993
 994             if (gmx_mm_any_lt(rsq11,rcutoff2))
 995             {
 996
 997             /* REACTION-FIELD ELECTROSTATICS */
 998             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 999             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1000
1001             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1002
1003             /* Update potential sum for this i atom from the interaction with this j atom. */
1004             velec            = _mm_and_ps(velec,cutoff_mask);
1005             velec            = _mm_andnot_ps(dummy_mask,velec);
1006             velecsum         = _mm_add_ps(velecsum,velec);
1007
1008             fscal            = felec;
1009
1010             fscal            = _mm_and_ps(fscal,cutoff_mask);
1011
1012             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1013
1014             /* Calculate temporary vectorial force */
1015             tx               = _mm_mul_ps(fscal,dx11);
1016             ty               = _mm_mul_ps(fscal,dy11);
1017             tz               = _mm_mul_ps(fscal,dz11);
1018
1019             /* Update vectorial force */
1020             fix1             = _mm_add_ps(fix1,tx);
1021             fiy1             = _mm_add_ps(fiy1,ty);
1022             fiz1             = _mm_add_ps(fiz1,tz);
1023
1024             fjx1             = _mm_add_ps(fjx1,tx);
1025             fjy1             = _mm_add_ps(fjy1,ty);
1026             fjz1             = _mm_add_ps(fjz1,tz);
1027
1028             }
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             if (gmx_mm_any_lt(rsq12,rcutoff2))
1035             {
1036
1037             /* REACTION-FIELD ELECTROSTATICS */
1038             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
1039             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1040
1041             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1042
1043             /* Update potential sum for this i atom from the interaction with this j atom. */
1044             velec            = _mm_and_ps(velec,cutoff_mask);
1045             velec            = _mm_andnot_ps(dummy_mask,velec);
1046             velecsum         = _mm_add_ps(velecsum,velec);
1047
1048             fscal            = felec;
1049
1050             fscal            = _mm_and_ps(fscal,cutoff_mask);
1051
1052             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1053
1054             /* Calculate temporary vectorial force */
1055             tx               = _mm_mul_ps(fscal,dx12);
1056             ty               = _mm_mul_ps(fscal,dy12);
1057             tz               = _mm_mul_ps(fscal,dz12);
1058
1059             /* Update vectorial force */
1060             fix1             = _mm_add_ps(fix1,tx);
1061             fiy1             = _mm_add_ps(fiy1,ty);
1062             fiz1             = _mm_add_ps(fiz1,tz);
1063
1064             fjx2             = _mm_add_ps(fjx2,tx);
1065             fjy2             = _mm_add_ps(fjy2,ty);
1066             fjz2             = _mm_add_ps(fjz2,tz);
1067
1068             }
1069
1070             /**************************
1071              * CALCULATE INTERACTIONS *
1072              **************************/
1073
1074             if (gmx_mm_any_lt(rsq20,rcutoff2))
1075             {
1076
1077             /* REACTION-FIELD ELECTROSTATICS */
1078             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
1079             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1080
1081             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1082
1083             /* Update potential sum for this i atom from the interaction with this j atom. */
1084             velec            = _mm_and_ps(velec,cutoff_mask);
1085             velec            = _mm_andnot_ps(dummy_mask,velec);
1086             velecsum         = _mm_add_ps(velecsum,velec);
1087
1088             fscal            = felec;
1089
1090             fscal            = _mm_and_ps(fscal,cutoff_mask);
1091
1092             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1093
1094             /* Calculate temporary vectorial force */
1095             tx               = _mm_mul_ps(fscal,dx20);
1096             ty               = _mm_mul_ps(fscal,dy20);
1097             tz               = _mm_mul_ps(fscal,dz20);
1098
1099             /* Update vectorial force */
1100             fix2             = _mm_add_ps(fix2,tx);
1101             fiy2             = _mm_add_ps(fiy2,ty);
1102             fiz2             = _mm_add_ps(fiz2,tz);
1103
1104             fjx0             = _mm_add_ps(fjx0,tx);
1105             fjy0             = _mm_add_ps(fjy0,ty);
1106             fjz0             = _mm_add_ps(fjz0,tz);
1107
1108             }
1109
1110             /**************************
1111              * CALCULATE INTERACTIONS *
1112              **************************/
1113
1114             if (gmx_mm_any_lt(rsq21,rcutoff2))
1115             {
1116
1117             /* REACTION-FIELD ELECTROSTATICS */
1118             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1119             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1120
1121             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1122
1123             /* Update potential sum for this i atom from the interaction with this j atom. */
1124             velec            = _mm_and_ps(velec,cutoff_mask);
1125             velec            = _mm_andnot_ps(dummy_mask,velec);
1126             velecsum         = _mm_add_ps(velecsum,velec);
1127
1128             fscal            = felec;
1129
1130             fscal            = _mm_and_ps(fscal,cutoff_mask);
1131
1132             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1133
1134             /* Calculate temporary vectorial force */
1135             tx               = _mm_mul_ps(fscal,dx21);
1136             ty               = _mm_mul_ps(fscal,dy21);
1137             tz               = _mm_mul_ps(fscal,dz21);
1138
1139             /* Update vectorial force */
1140             fix2             = _mm_add_ps(fix2,tx);
1141             fiy2             = _mm_add_ps(fiy2,ty);
1142             fiz2             = _mm_add_ps(fiz2,tz);
1143
1144             fjx1             = _mm_add_ps(fjx1,tx);
1145             fjy1             = _mm_add_ps(fjy1,ty);
1146             fjz1             = _mm_add_ps(fjz1,tz);
1147
1148             }
1149
1150             /**************************
1151              * CALCULATE INTERACTIONS *
1152              **************************/
1153
1154             if (gmx_mm_any_lt(rsq22,rcutoff2))
1155             {
1156
1157             /* REACTION-FIELD ELECTROSTATICS */
1158             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1159             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1160
1161             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1162
1163             /* Update potential sum for this i atom from the interaction with this j atom. */
1164             velec            = _mm_and_ps(velec,cutoff_mask);
1165             velec            = _mm_andnot_ps(dummy_mask,velec);
1166             velecsum         = _mm_add_ps(velecsum,velec);
1167
1168             fscal            = felec;
1169
1170             fscal            = _mm_and_ps(fscal,cutoff_mask);
1171
1172             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = _mm_mul_ps(fscal,dx22);
1176             ty               = _mm_mul_ps(fscal,dy22);
1177             tz               = _mm_mul_ps(fscal,dz22);
1178
1179             /* Update vectorial force */
1180             fix2             = _mm_add_ps(fix2,tx);
1181             fiy2             = _mm_add_ps(fiy2,ty);
1182             fiz2             = _mm_add_ps(fiz2,tz);
1183
1184             fjx2             = _mm_add_ps(fjx2,tx);
1185             fjy2             = _mm_add_ps(fjy2,ty);
1186             fjz2             = _mm_add_ps(fjz2,tz);
1187
1188             }
1189
1190             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1191             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1192             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1193             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1194
1195             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1196                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1197
1198             /* Inner loop uses 361 flops */
1199         }
1200
1201         /* End of innermost loop */
1202
1203         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1204                                               f+i_coord_offset,fshift+i_shift_offset);
1205
1206         ggid                        = gid[iidx];
1207         /* Update potential energies */
1208         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1209         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1210
1211         /* Increment number of inner iterations */
1212         inneriter                  += j_index_end - j_index_start;
1213
1214         /* Outer loop uses 20 flops */
1215     }
1216
1217     /* Increment number of outer iterations */
1218     outeriter        += nri;
1219
1220     /* Update outer/inner flops */
1221
1222     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*361);
1223 }
1224 /*
1225  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse4_1_single
1226  * Electrostatics interaction: ReactionField
1227  * VdW interaction:            CubicSplineTable
1228  * Geometry:                   Water3-Water3
1229  * Calculate force/pot:        Force
1230  */
1231 void
1232 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse4_1_single
1233                     (t_nblist                    * gmx_restrict       nlist,
1234                      rvec                        * gmx_restrict          xx,
1235                      rvec                        * gmx_restrict          ff,
1236                      t_forcerec                  * gmx_restrict          fr,
1237                      t_mdatoms                   * gmx_restrict     mdatoms,
1238                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1239                      t_nrnb                      * gmx_restrict        nrnb)
1240 {
1241     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1242      * just 0 for non-waters.
1243      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1244      * jnr indices corresponding to data put in the four positions in the SIMD register.
1245      */
1246     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1247     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1248     int              jnrA,jnrB,jnrC,jnrD;
1249     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1250     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1251     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1252     real             rcutoff_scalar;
1253     real             *shiftvec,*fshift,*x,*f;
1254     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1255     real             scratch[4*DIM];
1256     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1257     int              vdwioffset0;
1258     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1259     int              vdwioffset1;
1260     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1261     int              vdwioffset2;
1262     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1263     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1264     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1265     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1266     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1267     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1268     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1269     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1270     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1271     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1272     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1273     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1274     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1275     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1276     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1277     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1278     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1279     real             *charge;
1280     int              nvdwtype;
1281     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1282     int              *vdwtype;
1283     real             *vdwparam;
1284     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1285     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1286     __m128i          vfitab;
1287     __m128i          ifour       = _mm_set1_epi32(4);
1288     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1289     real             *vftab;
1290     __m128           dummy_mask,cutoff_mask;
1291     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1292     __m128           one     = _mm_set1_ps(1.0);
1293     __m128           two     = _mm_set1_ps(2.0);
1294     x                = xx[0];
1295     f                = ff[0];
1296
1297     nri              = nlist->nri;
1298     iinr             = nlist->iinr;
1299     jindex           = nlist->jindex;
1300     jjnr             = nlist->jjnr;
1301     shiftidx         = nlist->shift;
1302     gid              = nlist->gid;
1303     shiftvec         = fr->shift_vec[0];
1304     fshift           = fr->fshift[0];
1305     facel            = _mm_set1_ps(fr->epsfac);
1306     charge           = mdatoms->chargeA;
1307     krf              = _mm_set1_ps(fr->ic->k_rf);
1308     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1309     crf              = _mm_set1_ps(fr->ic->c_rf);
1310     nvdwtype         = fr->ntype;
1311     vdwparam         = fr->nbfp;
1312     vdwtype          = mdatoms->typeA;
1313
1314     vftab            = kernel_data->table_vdw->data;
1315     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1316
1317     /* Setup water-specific parameters */
1318     inr              = nlist->iinr[0];
1319     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1320     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1321     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1322     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1323
1324     jq0              = _mm_set1_ps(charge[inr+0]);
1325     jq1              = _mm_set1_ps(charge[inr+1]);
1326     jq2              = _mm_set1_ps(charge[inr+2]);
1327     vdwjidx0A        = 2*vdwtype[inr+0];
1328     qq00             = _mm_mul_ps(iq0,jq0);
1329     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1330     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1331     qq01             = _mm_mul_ps(iq0,jq1);
1332     qq02             = _mm_mul_ps(iq0,jq2);
1333     qq10             = _mm_mul_ps(iq1,jq0);
1334     qq11             = _mm_mul_ps(iq1,jq1);
1335     qq12             = _mm_mul_ps(iq1,jq2);
1336     qq20             = _mm_mul_ps(iq2,jq0);
1337     qq21             = _mm_mul_ps(iq2,jq1);
1338     qq22             = _mm_mul_ps(iq2,jq2);
1339
1340     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1341     rcutoff_scalar   = fr->rcoulomb;
1342     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1343     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1344
1345     /* Avoid stupid compiler warnings */
1346     jnrA = jnrB = jnrC = jnrD = 0;
1347     j_coord_offsetA = 0;
1348     j_coord_offsetB = 0;
1349     j_coord_offsetC = 0;
1350     j_coord_offsetD = 0;
1351
1352     outeriter        = 0;
1353     inneriter        = 0;
1354
1355     for(iidx=0;iidx<4*DIM;iidx++)
1356     {
1357         scratch[iidx] = 0.0;
1358     }
1359
1360     /* Start outer loop over neighborlists */
1361     for(iidx=0; iidx<nri; iidx++)
1362     {
1363         /* Load shift vector for this list */
1364         i_shift_offset   = DIM*shiftidx[iidx];
1365
1366         /* Load limits for loop over neighbors */
1367         j_index_start    = jindex[iidx];
1368         j_index_end      = jindex[iidx+1];
1369
1370         /* Get outer coordinate index */
1371         inr              = iinr[iidx];
1372         i_coord_offset   = DIM*inr;
1373
1374         /* Load i particle coords and add shift vector */
1375         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1376                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1377
1378         fix0             = _mm_setzero_ps();
1379         fiy0             = _mm_setzero_ps();
1380         fiz0             = _mm_setzero_ps();
1381         fix1             = _mm_setzero_ps();
1382         fiy1             = _mm_setzero_ps();
1383         fiz1             = _mm_setzero_ps();
1384         fix2             = _mm_setzero_ps();
1385         fiy2             = _mm_setzero_ps();
1386         fiz2             = _mm_setzero_ps();
1387
1388         /* Start inner kernel loop */
1389         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1390         {
1391
1392             /* Get j neighbor index, and coordinate index */
1393             jnrA             = jjnr[jidx];
1394             jnrB             = jjnr[jidx+1];
1395             jnrC             = jjnr[jidx+2];
1396             jnrD             = jjnr[jidx+3];
1397             j_coord_offsetA  = DIM*jnrA;
1398             j_coord_offsetB  = DIM*jnrB;
1399             j_coord_offsetC  = DIM*jnrC;
1400             j_coord_offsetD  = DIM*jnrD;
1401
1402             /* load j atom coordinates */
1403             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1404                                               x+j_coord_offsetC,x+j_coord_offsetD,
1405                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1406
1407             /* Calculate displacement vector */
1408             dx00             = _mm_sub_ps(ix0,jx0);
1409             dy00             = _mm_sub_ps(iy0,jy0);
1410             dz00             = _mm_sub_ps(iz0,jz0);
1411             dx01             = _mm_sub_ps(ix0,jx1);
1412             dy01             = _mm_sub_ps(iy0,jy1);
1413             dz01             = _mm_sub_ps(iz0,jz1);
1414             dx02             = _mm_sub_ps(ix0,jx2);
1415             dy02             = _mm_sub_ps(iy0,jy2);
1416             dz02             = _mm_sub_ps(iz0,jz2);
1417             dx10             = _mm_sub_ps(ix1,jx0);
1418             dy10             = _mm_sub_ps(iy1,jy0);
1419             dz10             = _mm_sub_ps(iz1,jz0);
1420             dx11             = _mm_sub_ps(ix1,jx1);
1421             dy11             = _mm_sub_ps(iy1,jy1);
1422             dz11             = _mm_sub_ps(iz1,jz1);
1423             dx12             = _mm_sub_ps(ix1,jx2);
1424             dy12             = _mm_sub_ps(iy1,jy2);
1425             dz12             = _mm_sub_ps(iz1,jz2);
1426             dx20             = _mm_sub_ps(ix2,jx0);
1427             dy20             = _mm_sub_ps(iy2,jy0);
1428             dz20             = _mm_sub_ps(iz2,jz0);
1429             dx21             = _mm_sub_ps(ix2,jx1);
1430             dy21             = _mm_sub_ps(iy2,jy1);
1431             dz21             = _mm_sub_ps(iz2,jz1);
1432             dx22             = _mm_sub_ps(ix2,jx2);
1433             dy22             = _mm_sub_ps(iy2,jy2);
1434             dz22             = _mm_sub_ps(iz2,jz2);
1435
1436             /* Calculate squared distance and things based on it */
1437             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1438             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1439             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1440             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1441             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1442             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1443             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1444             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1445             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1446
1447             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1448             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1449             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1450             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1451             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1452             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1453             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1454             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1455             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1456
1457             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1458             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1459             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1460             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1461             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1462             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1463             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1464             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1465             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1466
1467             fjx0             = _mm_setzero_ps();
1468             fjy0             = _mm_setzero_ps();
1469             fjz0             = _mm_setzero_ps();
1470             fjx1             = _mm_setzero_ps();
1471             fjy1             = _mm_setzero_ps();
1472             fjz1             = _mm_setzero_ps();
1473             fjx2             = _mm_setzero_ps();
1474             fjy2             = _mm_setzero_ps();
1475             fjz2             = _mm_setzero_ps();
1476
1477             /**************************
1478              * CALCULATE INTERACTIONS *
1479              **************************/
1480
1481             if (gmx_mm_any_lt(rsq00,rcutoff2))
1482             {
1483
1484             r00              = _mm_mul_ps(rsq00,rinv00);
1485
1486             /* Calculate table index by multiplying r with table scale and truncate to integer */
1487             rt               = _mm_mul_ps(r00,vftabscale);
1488             vfitab           = _mm_cvttps_epi32(rt);
1489             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1490             vfitab           = _mm_slli_epi32(vfitab,3);
1491
1492             /* REACTION-FIELD ELECTROSTATICS */
1493             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1494
1495             /* CUBIC SPLINE TABLE DISPERSION */
1496             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1497             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1498             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1499             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1500             _MM_TRANSPOSE4_PS(Y,F,G,H);
1501             Heps             = _mm_mul_ps(vfeps,H);
1502             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1503             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1504             fvdw6            = _mm_mul_ps(c6_00,FF);
1505
1506             /* CUBIC SPLINE TABLE REPULSION */
1507             vfitab           = _mm_add_epi32(vfitab,ifour);
1508             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1509             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1510             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1511             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1512             _MM_TRANSPOSE4_PS(Y,F,G,H);
1513             Heps             = _mm_mul_ps(vfeps,H);
1514             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1515             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1516             fvdw12           = _mm_mul_ps(c12_00,FF);
1517             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1518
1519             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1520
1521             fscal            = _mm_add_ps(felec,fvdw);
1522
1523             fscal            = _mm_and_ps(fscal,cutoff_mask);
1524
1525             /* Calculate temporary vectorial force */
1526             tx               = _mm_mul_ps(fscal,dx00);
1527             ty               = _mm_mul_ps(fscal,dy00);
1528             tz               = _mm_mul_ps(fscal,dz00);
1529
1530             /* Update vectorial force */
1531             fix0             = _mm_add_ps(fix0,tx);
1532             fiy0             = _mm_add_ps(fiy0,ty);
1533             fiz0             = _mm_add_ps(fiz0,tz);
1534
1535             fjx0             = _mm_add_ps(fjx0,tx);
1536             fjy0             = _mm_add_ps(fjy0,ty);
1537             fjz0             = _mm_add_ps(fjz0,tz);
1538
1539             }
1540
1541             /**************************
1542              * CALCULATE INTERACTIONS *
1543              **************************/
1544
1545             if (gmx_mm_any_lt(rsq01,rcutoff2))
1546             {
1547
1548             /* REACTION-FIELD ELECTROSTATICS */
1549             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1550
1551             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1552
1553             fscal            = felec;
1554
1555             fscal            = _mm_and_ps(fscal,cutoff_mask);
1556
1557             /* Calculate temporary vectorial force */
1558             tx               = _mm_mul_ps(fscal,dx01);
1559             ty               = _mm_mul_ps(fscal,dy01);
1560             tz               = _mm_mul_ps(fscal,dz01);
1561
1562             /* Update vectorial force */
1563             fix0             = _mm_add_ps(fix0,tx);
1564             fiy0             = _mm_add_ps(fiy0,ty);
1565             fiz0             = _mm_add_ps(fiz0,tz);
1566
1567             fjx1             = _mm_add_ps(fjx1,tx);
1568             fjy1             = _mm_add_ps(fjy1,ty);
1569             fjz1             = _mm_add_ps(fjz1,tz);
1570
1571             }
1572
1573             /**************************
1574              * CALCULATE INTERACTIONS *
1575              **************************/
1576
1577             if (gmx_mm_any_lt(rsq02,rcutoff2))
1578             {
1579
1580             /* REACTION-FIELD ELECTROSTATICS */
1581             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1582
1583             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1584
1585             fscal            = felec;
1586
1587             fscal            = _mm_and_ps(fscal,cutoff_mask);
1588
1589             /* Calculate temporary vectorial force */
1590             tx               = _mm_mul_ps(fscal,dx02);
1591             ty               = _mm_mul_ps(fscal,dy02);
1592             tz               = _mm_mul_ps(fscal,dz02);
1593
1594             /* Update vectorial force */
1595             fix0             = _mm_add_ps(fix0,tx);
1596             fiy0             = _mm_add_ps(fiy0,ty);
1597             fiz0             = _mm_add_ps(fiz0,tz);
1598
1599             fjx2             = _mm_add_ps(fjx2,tx);
1600             fjy2             = _mm_add_ps(fjy2,ty);
1601             fjz2             = _mm_add_ps(fjz2,tz);
1602
1603             }
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             if (gmx_mm_any_lt(rsq10,rcutoff2))
1610             {
1611
1612             /* REACTION-FIELD ELECTROSTATICS */
1613             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1614
1615             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1616
1617             fscal            = felec;
1618
1619             fscal            = _mm_and_ps(fscal,cutoff_mask);
1620
1621             /* Calculate temporary vectorial force */
1622             tx               = _mm_mul_ps(fscal,dx10);
1623             ty               = _mm_mul_ps(fscal,dy10);
1624             tz               = _mm_mul_ps(fscal,dz10);
1625
1626             /* Update vectorial force */
1627             fix1             = _mm_add_ps(fix1,tx);
1628             fiy1             = _mm_add_ps(fiy1,ty);
1629             fiz1             = _mm_add_ps(fiz1,tz);
1630
1631             fjx0             = _mm_add_ps(fjx0,tx);
1632             fjy0             = _mm_add_ps(fjy0,ty);
1633             fjz0             = _mm_add_ps(fjz0,tz);
1634
1635             }
1636
1637             /**************************
1638              * CALCULATE INTERACTIONS *
1639              **************************/
1640
1641             if (gmx_mm_any_lt(rsq11,rcutoff2))
1642             {
1643
1644             /* REACTION-FIELD ELECTROSTATICS */
1645             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1646
1647             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1648
1649             fscal            = felec;
1650
1651             fscal            = _mm_and_ps(fscal,cutoff_mask);
1652
1653             /* Calculate temporary vectorial force */
1654             tx               = _mm_mul_ps(fscal,dx11);
1655             ty               = _mm_mul_ps(fscal,dy11);
1656             tz               = _mm_mul_ps(fscal,dz11);
1657
1658             /* Update vectorial force */
1659             fix1             = _mm_add_ps(fix1,tx);
1660             fiy1             = _mm_add_ps(fiy1,ty);
1661             fiz1             = _mm_add_ps(fiz1,tz);
1662
1663             fjx1             = _mm_add_ps(fjx1,tx);
1664             fjy1             = _mm_add_ps(fjy1,ty);
1665             fjz1             = _mm_add_ps(fjz1,tz);
1666
1667             }
1668
1669             /**************************
1670              * CALCULATE INTERACTIONS *
1671              **************************/
1672
1673             if (gmx_mm_any_lt(rsq12,rcutoff2))
1674             {
1675
1676             /* REACTION-FIELD ELECTROSTATICS */
1677             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1678
1679             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1680
1681             fscal            = felec;
1682
1683             fscal            = _mm_and_ps(fscal,cutoff_mask);
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm_mul_ps(fscal,dx12);
1687             ty               = _mm_mul_ps(fscal,dy12);
1688             tz               = _mm_mul_ps(fscal,dz12);
1689
1690             /* Update vectorial force */
1691             fix1             = _mm_add_ps(fix1,tx);
1692             fiy1             = _mm_add_ps(fiy1,ty);
1693             fiz1             = _mm_add_ps(fiz1,tz);
1694
1695             fjx2             = _mm_add_ps(fjx2,tx);
1696             fjy2             = _mm_add_ps(fjy2,ty);
1697             fjz2             = _mm_add_ps(fjz2,tz);
1698
1699             }
1700
1701             /**************************
1702              * CALCULATE INTERACTIONS *
1703              **************************/
1704
1705             if (gmx_mm_any_lt(rsq20,rcutoff2))
1706             {
1707
1708             /* REACTION-FIELD ELECTROSTATICS */
1709             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1710
1711             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1712
1713             fscal            = felec;
1714
1715             fscal            = _mm_and_ps(fscal,cutoff_mask);
1716
1717             /* Calculate temporary vectorial force */
1718             tx               = _mm_mul_ps(fscal,dx20);
1719             ty               = _mm_mul_ps(fscal,dy20);
1720             tz               = _mm_mul_ps(fscal,dz20);
1721
1722             /* Update vectorial force */
1723             fix2             = _mm_add_ps(fix2,tx);
1724             fiy2             = _mm_add_ps(fiy2,ty);
1725             fiz2             = _mm_add_ps(fiz2,tz);
1726
1727             fjx0             = _mm_add_ps(fjx0,tx);
1728             fjy0             = _mm_add_ps(fjy0,ty);
1729             fjz0             = _mm_add_ps(fjz0,tz);
1730
1731             }
1732
1733             /**************************
1734              * CALCULATE INTERACTIONS *
1735              **************************/
1736
1737             if (gmx_mm_any_lt(rsq21,rcutoff2))
1738             {
1739
1740             /* REACTION-FIELD ELECTROSTATICS */
1741             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1742
1743             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1744
1745             fscal            = felec;
1746
1747             fscal            = _mm_and_ps(fscal,cutoff_mask);
1748
1749             /* Calculate temporary vectorial force */
1750             tx               = _mm_mul_ps(fscal,dx21);
1751             ty               = _mm_mul_ps(fscal,dy21);
1752             tz               = _mm_mul_ps(fscal,dz21);
1753
1754             /* Update vectorial force */
1755             fix2             = _mm_add_ps(fix2,tx);
1756             fiy2             = _mm_add_ps(fiy2,ty);
1757             fiz2             = _mm_add_ps(fiz2,tz);
1758
1759             fjx1             = _mm_add_ps(fjx1,tx);
1760             fjy1             = _mm_add_ps(fjy1,ty);
1761             fjz1             = _mm_add_ps(fjz1,tz);
1762
1763             }
1764
1765             /**************************
1766              * CALCULATE INTERACTIONS *
1767              **************************/
1768
1769             if (gmx_mm_any_lt(rsq22,rcutoff2))
1770             {
1771
1772             /* REACTION-FIELD ELECTROSTATICS */
1773             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1774
1775             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1776
1777             fscal            = felec;
1778
1779             fscal            = _mm_and_ps(fscal,cutoff_mask);
1780
1781             /* Calculate temporary vectorial force */
1782             tx               = _mm_mul_ps(fscal,dx22);
1783             ty               = _mm_mul_ps(fscal,dy22);
1784             tz               = _mm_mul_ps(fscal,dz22);
1785
1786             /* Update vectorial force */
1787             fix2             = _mm_add_ps(fix2,tx);
1788             fiy2             = _mm_add_ps(fiy2,ty);
1789             fiz2             = _mm_add_ps(fiz2,tz);
1790
1791             fjx2             = _mm_add_ps(fjx2,tx);
1792             fjy2             = _mm_add_ps(fjy2,ty);
1793             fjz2             = _mm_add_ps(fjz2,tz);
1794
1795             }
1796
1797             fjptrA             = f+j_coord_offsetA;
1798             fjptrB             = f+j_coord_offsetB;
1799             fjptrC             = f+j_coord_offsetC;
1800             fjptrD             = f+j_coord_offsetD;
1801
1802             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1803                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1804
1805             /* Inner loop uses 297 flops */
1806         }
1807
1808         if(jidx<j_index_end)
1809         {
1810
1811             /* Get j neighbor index, and coordinate index */
1812             jnrlistA         = jjnr[jidx];
1813             jnrlistB         = jjnr[jidx+1];
1814             jnrlistC         = jjnr[jidx+2];
1815             jnrlistD         = jjnr[jidx+3];
1816             /* Sign of each element will be negative for non-real atoms.
1817              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1818              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1819              */
1820             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1821             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1822             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1823             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1824             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1825             j_coord_offsetA  = DIM*jnrA;
1826             j_coord_offsetB  = DIM*jnrB;
1827             j_coord_offsetC  = DIM*jnrC;
1828             j_coord_offsetD  = DIM*jnrD;
1829
1830             /* load j atom coordinates */
1831             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1832                                               x+j_coord_offsetC,x+j_coord_offsetD,
1833                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1834
1835             /* Calculate displacement vector */
1836             dx00             = _mm_sub_ps(ix0,jx0);
1837             dy00             = _mm_sub_ps(iy0,jy0);
1838             dz00             = _mm_sub_ps(iz0,jz0);
1839             dx01             = _mm_sub_ps(ix0,jx1);
1840             dy01             = _mm_sub_ps(iy0,jy1);
1841             dz01             = _mm_sub_ps(iz0,jz1);
1842             dx02             = _mm_sub_ps(ix0,jx2);
1843             dy02             = _mm_sub_ps(iy0,jy2);
1844             dz02             = _mm_sub_ps(iz0,jz2);
1845             dx10             = _mm_sub_ps(ix1,jx0);
1846             dy10             = _mm_sub_ps(iy1,jy0);
1847             dz10             = _mm_sub_ps(iz1,jz0);
1848             dx11             = _mm_sub_ps(ix1,jx1);
1849             dy11             = _mm_sub_ps(iy1,jy1);
1850             dz11             = _mm_sub_ps(iz1,jz1);
1851             dx12             = _mm_sub_ps(ix1,jx2);
1852             dy12             = _mm_sub_ps(iy1,jy2);
1853             dz12             = _mm_sub_ps(iz1,jz2);
1854             dx20             = _mm_sub_ps(ix2,jx0);
1855             dy20             = _mm_sub_ps(iy2,jy0);
1856             dz20             = _mm_sub_ps(iz2,jz0);
1857             dx21             = _mm_sub_ps(ix2,jx1);
1858             dy21             = _mm_sub_ps(iy2,jy1);
1859             dz21             = _mm_sub_ps(iz2,jz1);
1860             dx22             = _mm_sub_ps(ix2,jx2);
1861             dy22             = _mm_sub_ps(iy2,jy2);
1862             dz22             = _mm_sub_ps(iz2,jz2);
1863
1864             /* Calculate squared distance and things based on it */
1865             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1866             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1867             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1868             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1869             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1870             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1871             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1872             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1873             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1874
1875             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1876             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1877             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1878             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1879             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1880             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1881             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1882             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1883             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1884
1885             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1886             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1887             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1888             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1889             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1890             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1891             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1892             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1893             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1894
1895             fjx0             = _mm_setzero_ps();
1896             fjy0             = _mm_setzero_ps();
1897             fjz0             = _mm_setzero_ps();
1898             fjx1             = _mm_setzero_ps();
1899             fjy1             = _mm_setzero_ps();
1900             fjz1             = _mm_setzero_ps();
1901             fjx2             = _mm_setzero_ps();
1902             fjy2             = _mm_setzero_ps();
1903             fjz2             = _mm_setzero_ps();
1904
1905             /**************************
1906              * CALCULATE INTERACTIONS *
1907              **************************/
1908
1909             if (gmx_mm_any_lt(rsq00,rcutoff2))
1910             {
1911
1912             r00              = _mm_mul_ps(rsq00,rinv00);
1913             r00              = _mm_andnot_ps(dummy_mask,r00);
1914
1915             /* Calculate table index by multiplying r with table scale and truncate to integer */
1916             rt               = _mm_mul_ps(r00,vftabscale);
1917             vfitab           = _mm_cvttps_epi32(rt);
1918             vfeps            = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1919             vfitab           = _mm_slli_epi32(vfitab,3);
1920
1921             /* REACTION-FIELD ELECTROSTATICS */
1922             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1923
1924             /* CUBIC SPLINE TABLE DISPERSION */
1925             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1926             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1927             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1928             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1929             _MM_TRANSPOSE4_PS(Y,F,G,H);
1930             Heps             = _mm_mul_ps(vfeps,H);
1931             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1932             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1933             fvdw6            = _mm_mul_ps(c6_00,FF);
1934
1935             /* CUBIC SPLINE TABLE REPULSION */
1936             vfitab           = _mm_add_epi32(vfitab,ifour);
1937             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1938             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1939             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1940             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1941             _MM_TRANSPOSE4_PS(Y,F,G,H);
1942             Heps             = _mm_mul_ps(vfeps,H);
1943             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1944             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1945             fvdw12           = _mm_mul_ps(c12_00,FF);
1946             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1947
1948             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1949
1950             fscal            = _mm_add_ps(felec,fvdw);
1951
1952             fscal            = _mm_and_ps(fscal,cutoff_mask);
1953
1954             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1955
1956             /* Calculate temporary vectorial force */
1957             tx               = _mm_mul_ps(fscal,dx00);
1958             ty               = _mm_mul_ps(fscal,dy00);
1959             tz               = _mm_mul_ps(fscal,dz00);
1960
1961             /* Update vectorial force */
1962             fix0             = _mm_add_ps(fix0,tx);
1963             fiy0             = _mm_add_ps(fiy0,ty);
1964             fiz0             = _mm_add_ps(fiz0,tz);
1965
1966             fjx0             = _mm_add_ps(fjx0,tx);
1967             fjy0             = _mm_add_ps(fjy0,ty);
1968             fjz0             = _mm_add_ps(fjz0,tz);
1969
1970             }
1971
1972             /**************************
1973              * CALCULATE INTERACTIONS *
1974              **************************/
1975
1976             if (gmx_mm_any_lt(rsq01,rcutoff2))
1977             {
1978
1979             /* REACTION-FIELD ELECTROSTATICS */
1980             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1981
1982             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1983
1984             fscal            = felec;
1985
1986             fscal            = _mm_and_ps(fscal,cutoff_mask);
1987
1988             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1989
1990             /* Calculate temporary vectorial force */
1991             tx               = _mm_mul_ps(fscal,dx01);
1992             ty               = _mm_mul_ps(fscal,dy01);
1993             tz               = _mm_mul_ps(fscal,dz01);
1994
1995             /* Update vectorial force */
1996             fix0             = _mm_add_ps(fix0,tx);
1997             fiy0             = _mm_add_ps(fiy0,ty);
1998             fiz0             = _mm_add_ps(fiz0,tz);
1999
2000             fjx1             = _mm_add_ps(fjx1,tx);
2001             fjy1             = _mm_add_ps(fjy1,ty);
2002             fjz1             = _mm_add_ps(fjz1,tz);
2003
2004             }
2005
2006             /**************************
2007              * CALCULATE INTERACTIONS *
2008              **************************/
2009
2010             if (gmx_mm_any_lt(rsq02,rcutoff2))
2011             {
2012
2013             /* REACTION-FIELD ELECTROSTATICS */
2014             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
2015
2016             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
2017
2018             fscal            = felec;
2019
2020             fscal            = _mm_and_ps(fscal,cutoff_mask);
2021
2022             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2023
2024             /* Calculate temporary vectorial force */
2025             tx               = _mm_mul_ps(fscal,dx02);
2026             ty               = _mm_mul_ps(fscal,dy02);
2027             tz               = _mm_mul_ps(fscal,dz02);
2028
2029             /* Update vectorial force */
2030             fix0             = _mm_add_ps(fix0,tx);
2031             fiy0             = _mm_add_ps(fiy0,ty);
2032             fiz0             = _mm_add_ps(fiz0,tz);
2033
2034             fjx2             = _mm_add_ps(fjx2,tx);
2035             fjy2             = _mm_add_ps(fjy2,ty);
2036             fjz2             = _mm_add_ps(fjz2,tz);
2037
2038             }
2039
2040             /**************************
2041              * CALCULATE INTERACTIONS *
2042              **************************/
2043
2044             if (gmx_mm_any_lt(rsq10,rcutoff2))
2045             {
2046
2047             /* REACTION-FIELD ELECTROSTATICS */
2048             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
2049
2050             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
2051
2052             fscal            = felec;
2053
2054             fscal            = _mm_and_ps(fscal,cutoff_mask);
2055
2056             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2057
2058             /* Calculate temporary vectorial force */
2059             tx               = _mm_mul_ps(fscal,dx10);
2060             ty               = _mm_mul_ps(fscal,dy10);
2061             tz               = _mm_mul_ps(fscal,dz10);
2062
2063             /* Update vectorial force */
2064             fix1             = _mm_add_ps(fix1,tx);
2065             fiy1             = _mm_add_ps(fiy1,ty);
2066             fiz1             = _mm_add_ps(fiz1,tz);
2067
2068             fjx0             = _mm_add_ps(fjx0,tx);
2069             fjy0             = _mm_add_ps(fjy0,ty);
2070             fjz0             = _mm_add_ps(fjz0,tz);
2071
2072             }
2073
2074             /**************************
2075              * CALCULATE INTERACTIONS *
2076              **************************/
2077
2078             if (gmx_mm_any_lt(rsq11,rcutoff2))
2079             {
2080
2081             /* REACTION-FIELD ELECTROSTATICS */
2082             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2083
2084             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
2085
2086             fscal            = felec;
2087
2088             fscal            = _mm_and_ps(fscal,cutoff_mask);
2089
2090             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2091
2092             /* Calculate temporary vectorial force */
2093             tx               = _mm_mul_ps(fscal,dx11);
2094             ty               = _mm_mul_ps(fscal,dy11);
2095             tz               = _mm_mul_ps(fscal,dz11);
2096
2097             /* Update vectorial force */
2098             fix1             = _mm_add_ps(fix1,tx);
2099             fiy1             = _mm_add_ps(fiy1,ty);
2100             fiz1             = _mm_add_ps(fiz1,tz);
2101
2102             fjx1             = _mm_add_ps(fjx1,tx);
2103             fjy1             = _mm_add_ps(fjy1,ty);
2104             fjz1             = _mm_add_ps(fjz1,tz);
2105
2106             }
2107
2108             /**************************
2109              * CALCULATE INTERACTIONS *
2110              **************************/
2111
2112             if (gmx_mm_any_lt(rsq12,rcutoff2))
2113             {
2114
2115             /* REACTION-FIELD ELECTROSTATICS */
2116             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2117
2118             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2119
2120             fscal            = felec;
2121
2122             fscal            = _mm_and_ps(fscal,cutoff_mask);
2123
2124             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2125
2126             /* Calculate temporary vectorial force */
2127             tx               = _mm_mul_ps(fscal,dx12);
2128             ty               = _mm_mul_ps(fscal,dy12);
2129             tz               = _mm_mul_ps(fscal,dz12);
2130
2131             /* Update vectorial force */
2132             fix1             = _mm_add_ps(fix1,tx);
2133             fiy1             = _mm_add_ps(fiy1,ty);
2134             fiz1             = _mm_add_ps(fiz1,tz);
2135
2136             fjx2             = _mm_add_ps(fjx2,tx);
2137             fjy2             = _mm_add_ps(fjy2,ty);
2138             fjz2             = _mm_add_ps(fjz2,tz);
2139
2140             }
2141
2142             /**************************
2143              * CALCULATE INTERACTIONS *
2144              **************************/
2145
2146             if (gmx_mm_any_lt(rsq20,rcutoff2))
2147             {
2148
2149             /* REACTION-FIELD ELECTROSTATICS */
2150             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
2151
2152             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
2153
2154             fscal            = felec;
2155
2156             fscal            = _mm_and_ps(fscal,cutoff_mask);
2157
2158             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2159
2160             /* Calculate temporary vectorial force */
2161             tx               = _mm_mul_ps(fscal,dx20);
2162             ty               = _mm_mul_ps(fscal,dy20);
2163             tz               = _mm_mul_ps(fscal,dz20);
2164
2165             /* Update vectorial force */
2166             fix2             = _mm_add_ps(fix2,tx);
2167             fiy2             = _mm_add_ps(fiy2,ty);
2168             fiz2             = _mm_add_ps(fiz2,tz);
2169
2170             fjx0             = _mm_add_ps(fjx0,tx);
2171             fjy0             = _mm_add_ps(fjy0,ty);
2172             fjz0             = _mm_add_ps(fjz0,tz);
2173
2174             }
2175
2176             /**************************
2177              * CALCULATE INTERACTIONS *
2178              **************************/
2179
2180             if (gmx_mm_any_lt(rsq21,rcutoff2))
2181             {
2182
2183             /* REACTION-FIELD ELECTROSTATICS */
2184             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2185
2186             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2187
2188             fscal            = felec;
2189
2190             fscal            = _mm_and_ps(fscal,cutoff_mask);
2191
2192             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2193
2194             /* Calculate temporary vectorial force */
2195             tx               = _mm_mul_ps(fscal,dx21);
2196             ty               = _mm_mul_ps(fscal,dy21);
2197             tz               = _mm_mul_ps(fscal,dz21);
2198
2199             /* Update vectorial force */
2200             fix2             = _mm_add_ps(fix2,tx);
2201             fiy2             = _mm_add_ps(fiy2,ty);
2202             fiz2             = _mm_add_ps(fiz2,tz);
2203
2204             fjx1             = _mm_add_ps(fjx1,tx);
2205             fjy1             = _mm_add_ps(fjy1,ty);
2206             fjz1             = _mm_add_ps(fjz1,tz);
2207
2208             }
2209
2210             /**************************
2211              * CALCULATE INTERACTIONS *
2212              **************************/
2213
2214             if (gmx_mm_any_lt(rsq22,rcutoff2))
2215             {
2216
2217             /* REACTION-FIELD ELECTROSTATICS */
2218             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2219
2220             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2221
2222             fscal            = felec;
2223
2224             fscal            = _mm_and_ps(fscal,cutoff_mask);
2225
2226             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2227
2228             /* Calculate temporary vectorial force */
2229             tx               = _mm_mul_ps(fscal,dx22);
2230             ty               = _mm_mul_ps(fscal,dy22);
2231             tz               = _mm_mul_ps(fscal,dz22);
2232
2233             /* Update vectorial force */
2234             fix2             = _mm_add_ps(fix2,tx);
2235             fiy2             = _mm_add_ps(fiy2,ty);
2236             fiz2             = _mm_add_ps(fiz2,tz);
2237
2238             fjx2             = _mm_add_ps(fjx2,tx);
2239             fjy2             = _mm_add_ps(fjy2,ty);
2240             fjz2             = _mm_add_ps(fjz2,tz);
2241
2242             }
2243
2244             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2245             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2246             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2247             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2248
2249             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2250                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2251
2252             /* Inner loop uses 298 flops */
2253         }
2254
2255         /* End of innermost loop */
2256
2257         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2258                                               f+i_coord_offset,fshift+i_shift_offset);
2259
2260         /* Increment number of inner iterations */
2261         inneriter                  += j_index_end - j_index_start;
2262
2263         /* Outer loop uses 18 flops */
2264     }
2265
2266     /* Increment number of outer iterations */
2267     outeriter        += nri;
2268
2269     /* Update outer/inner flops */
2270
2271     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);
2272 }