src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse2_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            CubicSplineTable
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  91     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  93     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     int              nvdwtype;
 106     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 107     int              *vdwtype;
 108     real             *vdwparam;
 109     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 110     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 111     __m128i          vfitab;
 112     __m128i          ifour       = _mm_set1_epi32(4);
 113     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 114     real             *vftab;
 115     __m128           dummy_mask,cutoff_mask;
 116     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 117     __m128           one     = _mm_set1_ps(1.0);
 118     __m128           two     = _mm_set1_ps(2.0);
 119     x                = xx[0];
 120     f                = ff[0];
 121
 122     nri              = nlist->nri;
 123     iinr             = nlist->iinr;
 124     jindex           = nlist->jindex;
 125     jjnr             = nlist->jjnr;
 126     shiftidx         = nlist->shift;
 127     gid              = nlist->gid;
 128     shiftvec         = fr->shift_vec[0];
 129     fshift           = fr->fshift[0];
 130     facel            = _mm_set1_ps(fr->ic->epsfac);
 131     charge           = mdatoms->chargeA;
 132     krf              = _mm_set1_ps(fr->ic->k_rf);
 133     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 134     crf              = _mm_set1_ps(fr->ic->c_rf);
 135     nvdwtype         = fr->ntype;
 136     vdwparam         = fr->nbfp;
 137     vdwtype          = mdatoms->typeA;
 138
 139     vftab            = kernel_data->table_vdw->data;
 140     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
 141
 142     /* Setup water-specific parameters */
 143     inr              = nlist->iinr[0];
 144     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 145     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 146     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 147     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 148
 149     jq0              = _mm_set1_ps(charge[inr+0]);
 150     jq1              = _mm_set1_ps(charge[inr+1]);
 151     jq2              = _mm_set1_ps(charge[inr+2]);
 152     vdwjidx0A        = 2*vdwtype[inr+0];
 153     qq00             = _mm_mul_ps(iq0,jq0);
 154     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 155     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 156     qq01             = _mm_mul_ps(iq0,jq1);
 157     qq02             = _mm_mul_ps(iq0,jq2);
 158     qq10             = _mm_mul_ps(iq1,jq0);
 159     qq11             = _mm_mul_ps(iq1,jq1);
 160     qq12             = _mm_mul_ps(iq1,jq2);
 161     qq20             = _mm_mul_ps(iq2,jq0);
 162     qq21             = _mm_mul_ps(iq2,jq1);
 163     qq22             = _mm_mul_ps(iq2,jq2);
 164
 165     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 166     rcutoff_scalar   = fr->ic->rcoulomb;
 167     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 168     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 169
 170     /* Avoid stupid compiler warnings */
 171     jnrA = jnrB = jnrC = jnrD = 0;
 172     j_coord_offsetA = 0;
 173     j_coord_offsetB = 0;
 174     j_coord_offsetC = 0;
 175     j_coord_offsetD = 0;
 176
 177     outeriter        = 0;
 178     inneriter        = 0;
 179
 180     for(iidx=0;iidx<4*DIM;iidx++)
 181     {
 182         scratch[iidx] = 0.0;
 183     }
 184
 185     /* Start outer loop over neighborlists */
 186     for(iidx=0; iidx<nri; iidx++)
 187     {
 188         /* Load shift vector for this list */
 189         i_shift_offset   = DIM*shiftidx[iidx];
 190
 191         /* Load limits for loop over neighbors */
 192         j_index_start    = jindex[iidx];
 193         j_index_end      = jindex[iidx+1];
 194
 195         /* Get outer coordinate index */
 196         inr              = iinr[iidx];
 197         i_coord_offset   = DIM*inr;
 198
 199         /* Load i particle coords and add shift vector */
 200         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 201                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 202
 203         fix0             = _mm_setzero_ps();
 204         fiy0             = _mm_setzero_ps();
 205         fiz0             = _mm_setzero_ps();
 206         fix1             = _mm_setzero_ps();
 207         fiy1             = _mm_setzero_ps();
 208         fiz1             = _mm_setzero_ps();
 209         fix2             = _mm_setzero_ps();
 210         fiy2             = _mm_setzero_ps();
 211         fiz2             = _mm_setzero_ps();
 212
 213         /* Reset potential sums */
 214         velecsum         = _mm_setzero_ps();
 215         vvdwsum          = _mm_setzero_ps();
 216
 217         /* Start inner kernel loop */
 218         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 219         {
 220
 221             /* Get j neighbor index, and coordinate index */
 222             jnrA             = jjnr[jidx];
 223             jnrB             = jjnr[jidx+1];
 224             jnrC             = jjnr[jidx+2];
 225             jnrD             = jjnr[jidx+3];
 226             j_coord_offsetA  = DIM*jnrA;
 227             j_coord_offsetB  = DIM*jnrB;
 228             j_coord_offsetC  = DIM*jnrC;
 229             j_coord_offsetD  = DIM*jnrD;
 230
 231             /* load j atom coordinates */
 232             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 233                                               x+j_coord_offsetC,x+j_coord_offsetD,
 234                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 235
 236             /* Calculate displacement vector */
 237             dx00             = _mm_sub_ps(ix0,jx0);
 238             dy00             = _mm_sub_ps(iy0,jy0);
 239             dz00             = _mm_sub_ps(iz0,jz0);
 240             dx01             = _mm_sub_ps(ix0,jx1);
 241             dy01             = _mm_sub_ps(iy0,jy1);
 242             dz01             = _mm_sub_ps(iz0,jz1);
 243             dx02             = _mm_sub_ps(ix0,jx2);
 244             dy02             = _mm_sub_ps(iy0,jy2);
 245             dz02             = _mm_sub_ps(iz0,jz2);
 246             dx10             = _mm_sub_ps(ix1,jx0);
 247             dy10             = _mm_sub_ps(iy1,jy0);
 248             dz10             = _mm_sub_ps(iz1,jz0);
 249             dx11             = _mm_sub_ps(ix1,jx1);
 250             dy11             = _mm_sub_ps(iy1,jy1);
 251             dz11             = _mm_sub_ps(iz1,jz1);
 252             dx12             = _mm_sub_ps(ix1,jx2);
 253             dy12             = _mm_sub_ps(iy1,jy2);
 254             dz12             = _mm_sub_ps(iz1,jz2);
 255             dx20             = _mm_sub_ps(ix2,jx0);
 256             dy20             = _mm_sub_ps(iy2,jy0);
 257             dz20             = _mm_sub_ps(iz2,jz0);
 258             dx21             = _mm_sub_ps(ix2,jx1);
 259             dy21             = _mm_sub_ps(iy2,jy1);
 260             dz21             = _mm_sub_ps(iz2,jz1);
 261             dx22             = _mm_sub_ps(ix2,jx2);
 262             dy22             = _mm_sub_ps(iy2,jy2);
 263             dz22             = _mm_sub_ps(iz2,jz2);
 264
 265             /* Calculate squared distance and things based on it */
 266             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 267             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 268             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 269             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 270             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 271             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 272             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 273             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 274             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 275
 276             rinv00           = sse2_invsqrt_f(rsq00);
 277             rinv01           = sse2_invsqrt_f(rsq01);
 278             rinv02           = sse2_invsqrt_f(rsq02);
 279             rinv10           = sse2_invsqrt_f(rsq10);
 280             rinv11           = sse2_invsqrt_f(rsq11);
 281             rinv12           = sse2_invsqrt_f(rsq12);
 282             rinv20           = sse2_invsqrt_f(rsq20);
 283             rinv21           = sse2_invsqrt_f(rsq21);
 284             rinv22           = sse2_invsqrt_f(rsq22);
 285
 286             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 287             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 288             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 289             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 290             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 291             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 292             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 293             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 294             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 295
 296             fjx0             = _mm_setzero_ps();
 297             fjy0             = _mm_setzero_ps();
 298             fjz0             = _mm_setzero_ps();
 299             fjx1             = _mm_setzero_ps();
 300             fjy1             = _mm_setzero_ps();
 301             fjz1             = _mm_setzero_ps();
 302             fjx2             = _mm_setzero_ps();
 303             fjy2             = _mm_setzero_ps();
 304             fjz2             = _mm_setzero_ps();
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             if (gmx_mm_any_lt(rsq00,rcutoff2))
 311             {
 312
 313             r00              = _mm_mul_ps(rsq00,rinv00);
 314
 315             /* Calculate table index by multiplying r with table scale and truncate to integer */
 316             rt               = _mm_mul_ps(r00,vftabscale);
 317             vfitab           = _mm_cvttps_epi32(rt);
 318             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 319             vfitab           = _mm_slli_epi32(vfitab,3);
 320
 321             /* REACTION-FIELD ELECTROSTATICS */
 322             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 323             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 324
 325             /* CUBIC SPLINE TABLE DISPERSION */
 326             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 327             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 328             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 329             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 330             _MM_TRANSPOSE4_PS(Y,F,G,H);
 331             Heps             = _mm_mul_ps(vfeps,H);
 332             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 333             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 334             vvdw6            = _mm_mul_ps(c6_00,VV);
 335             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 336             fvdw6            = _mm_mul_ps(c6_00,FF);
 337
 338             /* CUBIC SPLINE TABLE REPULSION */
 339             vfitab           = _mm_add_epi32(vfitab,ifour);
 340             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 341             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 342             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 343             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 344             _MM_TRANSPOSE4_PS(Y,F,G,H);
 345             Heps             = _mm_mul_ps(vfeps,H);
 346             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 347             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 348             vvdw12           = _mm_mul_ps(c12_00,VV);
 349             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 350             fvdw12           = _mm_mul_ps(c12_00,FF);
 351             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 352             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 353
 354             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 355
 356             /* Update potential sum for this i atom from the interaction with this j atom. */
 357             velec            = _mm_and_ps(velec,cutoff_mask);
 358             velecsum         = _mm_add_ps(velecsum,velec);
 359             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 360             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 361
 362             fscal            = _mm_add_ps(felec,fvdw);
 363
 364             fscal            = _mm_and_ps(fscal,cutoff_mask);
 365
 366             /* Calculate temporary vectorial force */
 367             tx               = _mm_mul_ps(fscal,dx00);
 368             ty               = _mm_mul_ps(fscal,dy00);
 369             tz               = _mm_mul_ps(fscal,dz00);
 370
 371             /* Update vectorial force */
 372             fix0             = _mm_add_ps(fix0,tx);
 373             fiy0             = _mm_add_ps(fiy0,ty);
 374             fiz0             = _mm_add_ps(fiz0,tz);
 375
 376             fjx0             = _mm_add_ps(fjx0,tx);
 377             fjy0             = _mm_add_ps(fjy0,ty);
 378             fjz0             = _mm_add_ps(fjz0,tz);
 379
 380             }
 381
 382             /**************************
 383              * CALCULATE INTERACTIONS *
 384              **************************/
 385
 386             if (gmx_mm_any_lt(rsq01,rcutoff2))
 387             {
 388
 389             /* REACTION-FIELD ELECTROSTATICS */
 390             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 391             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 392
 393             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velec            = _mm_and_ps(velec,cutoff_mask);
 397             velecsum         = _mm_add_ps(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             fscal            = _mm_and_ps(fscal,cutoff_mask);
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = _mm_mul_ps(fscal,dx01);
 405             ty               = _mm_mul_ps(fscal,dy01);
 406             tz               = _mm_mul_ps(fscal,dz01);
 407
 408             /* Update vectorial force */
 409             fix0             = _mm_add_ps(fix0,tx);
 410             fiy0             = _mm_add_ps(fiy0,ty);
 411             fiz0             = _mm_add_ps(fiz0,tz);
 412
 413             fjx1             = _mm_add_ps(fjx1,tx);
 414             fjy1             = _mm_add_ps(fjy1,ty);
 415             fjz1             = _mm_add_ps(fjz1,tz);
 416
 417             }
 418
 419             /**************************
 420              * CALCULATE INTERACTIONS *
 421              **************************/
 422
 423             if (gmx_mm_any_lt(rsq02,rcutoff2))
 424             {
 425
 426             /* REACTION-FIELD ELECTROSTATICS */
 427             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 428             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 429
 430             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 431
 432             /* Update potential sum for this i atom from the interaction with this j atom. */
 433             velec            = _mm_and_ps(velec,cutoff_mask);
 434             velecsum         = _mm_add_ps(velecsum,velec);
 435
 436             fscal            = felec;
 437
 438             fscal            = _mm_and_ps(fscal,cutoff_mask);
 439
 440             /* Calculate temporary vectorial force */
 441             tx               = _mm_mul_ps(fscal,dx02);
 442             ty               = _mm_mul_ps(fscal,dy02);
 443             tz               = _mm_mul_ps(fscal,dz02);
 444
 445             /* Update vectorial force */
 446             fix0             = _mm_add_ps(fix0,tx);
 447             fiy0             = _mm_add_ps(fiy0,ty);
 448             fiz0             = _mm_add_ps(fiz0,tz);
 449
 450             fjx2             = _mm_add_ps(fjx2,tx);
 451             fjy2             = _mm_add_ps(fjy2,ty);
 452             fjz2             = _mm_add_ps(fjz2,tz);
 453
 454             }
 455
 456             /**************************
 457              * CALCULATE INTERACTIONS *
 458              **************************/
 459
 460             if (gmx_mm_any_lt(rsq10,rcutoff2))
 461             {
 462
 463             /* REACTION-FIELD ELECTROSTATICS */
 464             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 465             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 466
 467             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 468
 469             /* Update potential sum for this i atom from the interaction with this j atom. */
 470             velec            = _mm_and_ps(velec,cutoff_mask);
 471             velecsum         = _mm_add_ps(velecsum,velec);
 472
 473             fscal            = felec;
 474
 475             fscal            = _mm_and_ps(fscal,cutoff_mask);
 476
 477             /* Calculate temporary vectorial force */
 478             tx               = _mm_mul_ps(fscal,dx10);
 479             ty               = _mm_mul_ps(fscal,dy10);
 480             tz               = _mm_mul_ps(fscal,dz10);
 481
 482             /* Update vectorial force */
 483             fix1             = _mm_add_ps(fix1,tx);
 484             fiy1             = _mm_add_ps(fiy1,ty);
 485             fiz1             = _mm_add_ps(fiz1,tz);
 486
 487             fjx0             = _mm_add_ps(fjx0,tx);
 488             fjy0             = _mm_add_ps(fjy0,ty);
 489             fjz0             = _mm_add_ps(fjz0,tz);
 490
 491             }
 492
 493             /**************************
 494              * CALCULATE INTERACTIONS *
 495              **************************/
 496
 497             if (gmx_mm_any_lt(rsq11,rcutoff2))
 498             {
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 502             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 503
 504             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 505
 506             /* Update potential sum for this i atom from the interaction with this j atom. */
 507             velec            = _mm_and_ps(velec,cutoff_mask);
 508             velecsum         = _mm_add_ps(velecsum,velec);
 509
 510             fscal            = felec;
 511
 512             fscal            = _mm_and_ps(fscal,cutoff_mask);
 513
 514             /* Calculate temporary vectorial force */
 515             tx               = _mm_mul_ps(fscal,dx11);
 516             ty               = _mm_mul_ps(fscal,dy11);
 517             tz               = _mm_mul_ps(fscal,dz11);
 518
 519             /* Update vectorial force */
 520             fix1             = _mm_add_ps(fix1,tx);
 521             fiy1             = _mm_add_ps(fiy1,ty);
 522             fiz1             = _mm_add_ps(fiz1,tz);
 523
 524             fjx1             = _mm_add_ps(fjx1,tx);
 525             fjy1             = _mm_add_ps(fjy1,ty);
 526             fjz1             = _mm_add_ps(fjz1,tz);
 527
 528             }
 529
 530             /**************************
 531              * CALCULATE INTERACTIONS *
 532              **************************/
 533
 534             if (gmx_mm_any_lt(rsq12,rcutoff2))
 535             {
 536
 537             /* REACTION-FIELD ELECTROSTATICS */
 538             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 539             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 540
 541             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             velec            = _mm_and_ps(velec,cutoff_mask);
 545             velecsum         = _mm_add_ps(velecsum,velec);
 546
 547             fscal            = felec;
 548
 549             fscal            = _mm_and_ps(fscal,cutoff_mask);
 550
 551             /* Calculate temporary vectorial force */
 552             tx               = _mm_mul_ps(fscal,dx12);
 553             ty               = _mm_mul_ps(fscal,dy12);
 554             tz               = _mm_mul_ps(fscal,dz12);
 555
 556             /* Update vectorial force */
 557             fix1             = _mm_add_ps(fix1,tx);
 558             fiy1             = _mm_add_ps(fiy1,ty);
 559             fiz1             = _mm_add_ps(fiz1,tz);
 560
 561             fjx2             = _mm_add_ps(fjx2,tx);
 562             fjy2             = _mm_add_ps(fjy2,ty);
 563             fjz2             = _mm_add_ps(fjz2,tz);
 564
 565             }
 566
 567             /**************************
 568              * CALCULATE INTERACTIONS *
 569              **************************/
 570
 571             if (gmx_mm_any_lt(rsq20,rcutoff2))
 572             {
 573
 574             /* REACTION-FIELD ELECTROSTATICS */
 575             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 576             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 577
 578             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 579
 580             /* Update potential sum for this i atom from the interaction with this j atom. */
 581             velec            = _mm_and_ps(velec,cutoff_mask);
 582             velecsum         = _mm_add_ps(velecsum,velec);
 583
 584             fscal            = felec;
 585
 586             fscal            = _mm_and_ps(fscal,cutoff_mask);
 587
 588             /* Calculate temporary vectorial force */
 589             tx               = _mm_mul_ps(fscal,dx20);
 590             ty               = _mm_mul_ps(fscal,dy20);
 591             tz               = _mm_mul_ps(fscal,dz20);
 592
 593             /* Update vectorial force */
 594             fix2             = _mm_add_ps(fix2,tx);
 595             fiy2             = _mm_add_ps(fiy2,ty);
 596             fiz2             = _mm_add_ps(fiz2,tz);
 597
 598             fjx0             = _mm_add_ps(fjx0,tx);
 599             fjy0             = _mm_add_ps(fjy0,ty);
 600             fjz0             = _mm_add_ps(fjz0,tz);
 601
 602             }
 603
 604             /**************************
 605              * CALCULATE INTERACTIONS *
 606              **************************/
 607
 608             if (gmx_mm_any_lt(rsq21,rcutoff2))
 609             {
 610
 611             /* REACTION-FIELD ELECTROSTATICS */
 612             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 613             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 614
 615             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 616
 617             /* Update potential sum for this i atom from the interaction with this j atom. */
 618             velec            = _mm_and_ps(velec,cutoff_mask);
 619             velecsum         = _mm_add_ps(velecsum,velec);
 620
 621             fscal            = felec;
 622
 623             fscal            = _mm_and_ps(fscal,cutoff_mask);
 624
 625             /* Calculate temporary vectorial force */
 626             tx               = _mm_mul_ps(fscal,dx21);
 627             ty               = _mm_mul_ps(fscal,dy21);
 628             tz               = _mm_mul_ps(fscal,dz21);
 629
 630             /* Update vectorial force */
 631             fix2             = _mm_add_ps(fix2,tx);
 632             fiy2             = _mm_add_ps(fiy2,ty);
 633             fiz2             = _mm_add_ps(fiz2,tz);
 634
 635             fjx1             = _mm_add_ps(fjx1,tx);
 636             fjy1             = _mm_add_ps(fjy1,ty);
 637             fjz1             = _mm_add_ps(fjz1,tz);
 638
 639             }
 640
 641             /**************************
 642              * CALCULATE INTERACTIONS *
 643              **************************/
 644
 645             if (gmx_mm_any_lt(rsq22,rcutoff2))
 646             {
 647
 648             /* REACTION-FIELD ELECTROSTATICS */
 649             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 650             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 651
 652             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 653
 654             /* Update potential sum for this i atom from the interaction with this j atom. */
 655             velec            = _mm_and_ps(velec,cutoff_mask);
 656             velecsum         = _mm_add_ps(velecsum,velec);
 657
 658             fscal            = felec;
 659
 660             fscal            = _mm_and_ps(fscal,cutoff_mask);
 661
 662             /* Calculate temporary vectorial force */
 663             tx               = _mm_mul_ps(fscal,dx22);
 664             ty               = _mm_mul_ps(fscal,dy22);
 665             tz               = _mm_mul_ps(fscal,dz22);
 666
 667             /* Update vectorial force */
 668             fix2             = _mm_add_ps(fix2,tx);
 669             fiy2             = _mm_add_ps(fiy2,ty);
 670             fiz2             = _mm_add_ps(fiz2,tz);
 671
 672             fjx2             = _mm_add_ps(fjx2,tx);
 673             fjy2             = _mm_add_ps(fjy2,ty);
 674             fjz2             = _mm_add_ps(fjz2,tz);
 675
 676             }
 677
 678             fjptrA             = f+j_coord_offsetA;
 679             fjptrB             = f+j_coord_offsetB;
 680             fjptrC             = f+j_coord_offsetC;
 681             fjptrD             = f+j_coord_offsetD;
 682
 683             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 684                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 685
 686             /* Inner loop uses 360 flops */
 687         }
 688
 689         if(jidx<j_index_end)
 690         {
 691
 692             /* Get j neighbor index, and coordinate index */
 693             jnrlistA         = jjnr[jidx];
 694             jnrlistB         = jjnr[jidx+1];
 695             jnrlistC         = jjnr[jidx+2];
 696             jnrlistD         = jjnr[jidx+3];
 697             /* Sign of each element will be negative for non-real atoms.
 698              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 699              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 700              */
 701             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 702             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 703             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 704             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 705             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 706             j_coord_offsetA  = DIM*jnrA;
 707             j_coord_offsetB  = DIM*jnrB;
 708             j_coord_offsetC  = DIM*jnrC;
 709             j_coord_offsetD  = DIM*jnrD;
 710
 711             /* load j atom coordinates */
 712             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 713                                               x+j_coord_offsetC,x+j_coord_offsetD,
 714                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 715
 716             /* Calculate displacement vector */
 717             dx00             = _mm_sub_ps(ix0,jx0);
 718             dy00             = _mm_sub_ps(iy0,jy0);
 719             dz00             = _mm_sub_ps(iz0,jz0);
 720             dx01             = _mm_sub_ps(ix0,jx1);
 721             dy01             = _mm_sub_ps(iy0,jy1);
 722             dz01             = _mm_sub_ps(iz0,jz1);
 723             dx02             = _mm_sub_ps(ix0,jx2);
 724             dy02             = _mm_sub_ps(iy0,jy2);
 725             dz02             = _mm_sub_ps(iz0,jz2);
 726             dx10             = _mm_sub_ps(ix1,jx0);
 727             dy10             = _mm_sub_ps(iy1,jy0);
 728             dz10             = _mm_sub_ps(iz1,jz0);
 729             dx11             = _mm_sub_ps(ix1,jx1);
 730             dy11             = _mm_sub_ps(iy1,jy1);
 731             dz11             = _mm_sub_ps(iz1,jz1);
 732             dx12             = _mm_sub_ps(ix1,jx2);
 733             dy12             = _mm_sub_ps(iy1,jy2);
 734             dz12             = _mm_sub_ps(iz1,jz2);
 735             dx20             = _mm_sub_ps(ix2,jx0);
 736             dy20             = _mm_sub_ps(iy2,jy0);
 737             dz20             = _mm_sub_ps(iz2,jz0);
 738             dx21             = _mm_sub_ps(ix2,jx1);
 739             dy21             = _mm_sub_ps(iy2,jy1);
 740             dz21             = _mm_sub_ps(iz2,jz1);
 741             dx22             = _mm_sub_ps(ix2,jx2);
 742             dy22             = _mm_sub_ps(iy2,jy2);
 743             dz22             = _mm_sub_ps(iz2,jz2);
 744
 745             /* Calculate squared distance and things based on it */
 746             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 747             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 748             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 749             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 750             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 751             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 752             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 753             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 754             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 755
 756             rinv00           = sse2_invsqrt_f(rsq00);
 757             rinv01           = sse2_invsqrt_f(rsq01);
 758             rinv02           = sse2_invsqrt_f(rsq02);
 759             rinv10           = sse2_invsqrt_f(rsq10);
 760             rinv11           = sse2_invsqrt_f(rsq11);
 761             rinv12           = sse2_invsqrt_f(rsq12);
 762             rinv20           = sse2_invsqrt_f(rsq20);
 763             rinv21           = sse2_invsqrt_f(rsq21);
 764             rinv22           = sse2_invsqrt_f(rsq22);
 765
 766             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 767             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 768             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 769             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 770             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 771             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 772             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 773             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 774             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 775
 776             fjx0             = _mm_setzero_ps();
 777             fjy0             = _mm_setzero_ps();
 778             fjz0             = _mm_setzero_ps();
 779             fjx1             = _mm_setzero_ps();
 780             fjy1             = _mm_setzero_ps();
 781             fjz1             = _mm_setzero_ps();
 782             fjx2             = _mm_setzero_ps();
 783             fjy2             = _mm_setzero_ps();
 784             fjz2             = _mm_setzero_ps();
 785
 786             /**************************
 787              * CALCULATE INTERACTIONS *
 788              **************************/
 789
 790             if (gmx_mm_any_lt(rsq00,rcutoff2))
 791             {
 792
 793             r00              = _mm_mul_ps(rsq00,rinv00);
 794             r00              = _mm_andnot_ps(dummy_mask,r00);
 795
 796             /* Calculate table index by multiplying r with table scale and truncate to integer */
 797             rt               = _mm_mul_ps(r00,vftabscale);
 798             vfitab           = _mm_cvttps_epi32(rt);
 799             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 800             vfitab           = _mm_slli_epi32(vfitab,3);
 801
 802             /* REACTION-FIELD ELECTROSTATICS */
 803             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 804             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 805
 806             /* CUBIC SPLINE TABLE DISPERSION */
 807             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 808             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 809             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 810             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 811             _MM_TRANSPOSE4_PS(Y,F,G,H);
 812             Heps             = _mm_mul_ps(vfeps,H);
 813             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 814             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 815             vvdw6            = _mm_mul_ps(c6_00,VV);
 816             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 817             fvdw6            = _mm_mul_ps(c6_00,FF);
 818
 819             /* CUBIC SPLINE TABLE REPULSION */
 820             vfitab           = _mm_add_epi32(vfitab,ifour);
 821             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 822             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 823             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 824             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 825             _MM_TRANSPOSE4_PS(Y,F,G,H);
 826             Heps             = _mm_mul_ps(vfeps,H);
 827             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 828             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 829             vvdw12           = _mm_mul_ps(c12_00,VV);
 830             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 831             fvdw12           = _mm_mul_ps(c12_00,FF);
 832             vvdw             = _mm_add_ps(vvdw12,vvdw6);
 833             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
 834
 835             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 836
 837             /* Update potential sum for this i atom from the interaction with this j atom. */
 838             velec            = _mm_and_ps(velec,cutoff_mask);
 839             velec            = _mm_andnot_ps(dummy_mask,velec);
 840             velecsum         = _mm_add_ps(velecsum,velec);
 841             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 842             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 843             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 844
 845             fscal            = _mm_add_ps(felec,fvdw);
 846
 847             fscal            = _mm_and_ps(fscal,cutoff_mask);
 848
 849             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 850
 851             /* Calculate temporary vectorial force */
 852             tx               = _mm_mul_ps(fscal,dx00);
 853             ty               = _mm_mul_ps(fscal,dy00);
 854             tz               = _mm_mul_ps(fscal,dz00);
 855
 856             /* Update vectorial force */
 857             fix0             = _mm_add_ps(fix0,tx);
 858             fiy0             = _mm_add_ps(fiy0,ty);
 859             fiz0             = _mm_add_ps(fiz0,tz);
 860
 861             fjx0             = _mm_add_ps(fjx0,tx);
 862             fjy0             = _mm_add_ps(fjy0,ty);
 863             fjz0             = _mm_add_ps(fjz0,tz);
 864
 865             }
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             if (gmx_mm_any_lt(rsq01,rcutoff2))
 872             {
 873
 874             /* REACTION-FIELD ELECTROSTATICS */
 875             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 876             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 877
 878             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 879
 880             /* Update potential sum for this i atom from the interaction with this j atom. */
 881             velec            = _mm_and_ps(velec,cutoff_mask);
 882             velec            = _mm_andnot_ps(dummy_mask,velec);
 883             velecsum         = _mm_add_ps(velecsum,velec);
 884
 885             fscal            = felec;
 886
 887             fscal            = _mm_and_ps(fscal,cutoff_mask);
 888
 889             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 890
 891             /* Calculate temporary vectorial force */
 892             tx               = _mm_mul_ps(fscal,dx01);
 893             ty               = _mm_mul_ps(fscal,dy01);
 894             tz               = _mm_mul_ps(fscal,dz01);
 895
 896             /* Update vectorial force */
 897             fix0             = _mm_add_ps(fix0,tx);
 898             fiy0             = _mm_add_ps(fiy0,ty);
 899             fiz0             = _mm_add_ps(fiz0,tz);
 900
 901             fjx1             = _mm_add_ps(fjx1,tx);
 902             fjy1             = _mm_add_ps(fjy1,ty);
 903             fjz1             = _mm_add_ps(fjz1,tz);
 904
 905             }
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             if (gmx_mm_any_lt(rsq02,rcutoff2))
 912             {
 913
 914             /* REACTION-FIELD ELECTROSTATICS */
 915             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 916             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 917
 918             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 919
 920             /* Update potential sum for this i atom from the interaction with this j atom. */
 921             velec            = _mm_and_ps(velec,cutoff_mask);
 922             velec            = _mm_andnot_ps(dummy_mask,velec);
 923             velecsum         = _mm_add_ps(velecsum,velec);
 924
 925             fscal            = felec;
 926
 927             fscal            = _mm_and_ps(fscal,cutoff_mask);
 928
 929             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 930
 931             /* Calculate temporary vectorial force */
 932             tx               = _mm_mul_ps(fscal,dx02);
 933             ty               = _mm_mul_ps(fscal,dy02);
 934             tz               = _mm_mul_ps(fscal,dz02);
 935
 936             /* Update vectorial force */
 937             fix0             = _mm_add_ps(fix0,tx);
 938             fiy0             = _mm_add_ps(fiy0,ty);
 939             fiz0             = _mm_add_ps(fiz0,tz);
 940
 941             fjx2             = _mm_add_ps(fjx2,tx);
 942             fjy2             = _mm_add_ps(fjy2,ty);
 943             fjz2             = _mm_add_ps(fjz2,tz);
 944
 945             }
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             if (gmx_mm_any_lt(rsq10,rcutoff2))
 952             {
 953
 954             /* REACTION-FIELD ELECTROSTATICS */
 955             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 956             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 957
 958             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 959
 960             /* Update potential sum for this i atom from the interaction with this j atom. */
 961             velec            = _mm_and_ps(velec,cutoff_mask);
 962             velec            = _mm_andnot_ps(dummy_mask,velec);
 963             velecsum         = _mm_add_ps(velecsum,velec);
 964
 965             fscal            = felec;
 966
 967             fscal            = _mm_and_ps(fscal,cutoff_mask);
 968
 969             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 970
 971             /* Calculate temporary vectorial force */
 972             tx               = _mm_mul_ps(fscal,dx10);
 973             ty               = _mm_mul_ps(fscal,dy10);
 974             tz               = _mm_mul_ps(fscal,dz10);
 975
 976             /* Update vectorial force */
 977             fix1             = _mm_add_ps(fix1,tx);
 978             fiy1             = _mm_add_ps(fiy1,ty);
 979             fiz1             = _mm_add_ps(fiz1,tz);
 980
 981             fjx0             = _mm_add_ps(fjx0,tx);
 982             fjy0             = _mm_add_ps(fjy0,ty);
 983             fjz0             = _mm_add_ps(fjz0,tz);
 984
 985             }
 986
 987             /**************************
 988              * CALCULATE INTERACTIONS *
 989              **************************/
 990
 991             if (gmx_mm_any_lt(rsq11,rcutoff2))
 992             {
 993
 994             /* REACTION-FIELD ELECTROSTATICS */
 995             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 996             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 997
 998             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 999
1000             /* Update potential sum for this i atom from the interaction with this j atom. */
1001             velec            = _mm_and_ps(velec,cutoff_mask);
1002             velec            = _mm_andnot_ps(dummy_mask,velec);
1003             velecsum         = _mm_add_ps(velecsum,velec);
1004
1005             fscal            = felec;
1006
1007             fscal            = _mm_and_ps(fscal,cutoff_mask);
1008
1009             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1010
1011             /* Calculate temporary vectorial force */
1012             tx               = _mm_mul_ps(fscal,dx11);
1013             ty               = _mm_mul_ps(fscal,dy11);
1014             tz               = _mm_mul_ps(fscal,dz11);
1015
1016             /* Update vectorial force */
1017             fix1             = _mm_add_ps(fix1,tx);
1018             fiy1             = _mm_add_ps(fiy1,ty);
1019             fiz1             = _mm_add_ps(fiz1,tz);
1020
1021             fjx1             = _mm_add_ps(fjx1,tx);
1022             fjy1             = _mm_add_ps(fjy1,ty);
1023             fjz1             = _mm_add_ps(fjz1,tz);
1024
1025             }
1026
1027             /**************************
1028              * CALCULATE INTERACTIONS *
1029              **************************/
1030
1031             if (gmx_mm_any_lt(rsq12,rcutoff2))
1032             {
1033
1034             /* REACTION-FIELD ELECTROSTATICS */
1035             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
1036             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1037
1038             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1039
1040             /* Update potential sum for this i atom from the interaction with this j atom. */
1041             velec            = _mm_and_ps(velec,cutoff_mask);
1042             velec            = _mm_andnot_ps(dummy_mask,velec);
1043             velecsum         = _mm_add_ps(velecsum,velec);
1044
1045             fscal            = felec;
1046
1047             fscal            = _mm_and_ps(fscal,cutoff_mask);
1048
1049             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1050
1051             /* Calculate temporary vectorial force */
1052             tx               = _mm_mul_ps(fscal,dx12);
1053             ty               = _mm_mul_ps(fscal,dy12);
1054             tz               = _mm_mul_ps(fscal,dz12);
1055
1056             /* Update vectorial force */
1057             fix1             = _mm_add_ps(fix1,tx);
1058             fiy1             = _mm_add_ps(fiy1,ty);
1059             fiz1             = _mm_add_ps(fiz1,tz);
1060
1061             fjx2             = _mm_add_ps(fjx2,tx);
1062             fjy2             = _mm_add_ps(fjy2,ty);
1063             fjz2             = _mm_add_ps(fjz2,tz);
1064
1065             }
1066
1067             /**************************
1068              * CALCULATE INTERACTIONS *
1069              **************************/
1070
1071             if (gmx_mm_any_lt(rsq20,rcutoff2))
1072             {
1073
1074             /* REACTION-FIELD ELECTROSTATICS */
1075             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
1076             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1077
1078             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1079
1080             /* Update potential sum for this i atom from the interaction with this j atom. */
1081             velec            = _mm_and_ps(velec,cutoff_mask);
1082             velec            = _mm_andnot_ps(dummy_mask,velec);
1083             velecsum         = _mm_add_ps(velecsum,velec);
1084
1085             fscal            = felec;
1086
1087             fscal            = _mm_and_ps(fscal,cutoff_mask);
1088
1089             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1090
1091             /* Calculate temporary vectorial force */
1092             tx               = _mm_mul_ps(fscal,dx20);
1093             ty               = _mm_mul_ps(fscal,dy20);
1094             tz               = _mm_mul_ps(fscal,dz20);
1095
1096             /* Update vectorial force */
1097             fix2             = _mm_add_ps(fix2,tx);
1098             fiy2             = _mm_add_ps(fiy2,ty);
1099             fiz2             = _mm_add_ps(fiz2,tz);
1100
1101             fjx0             = _mm_add_ps(fjx0,tx);
1102             fjy0             = _mm_add_ps(fjy0,ty);
1103             fjz0             = _mm_add_ps(fjz0,tz);
1104
1105             }
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             if (gmx_mm_any_lt(rsq21,rcutoff2))
1112             {
1113
1114             /* REACTION-FIELD ELECTROSTATICS */
1115             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1116             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1117
1118             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1119
1120             /* Update potential sum for this i atom from the interaction with this j atom. */
1121             velec            = _mm_and_ps(velec,cutoff_mask);
1122             velec            = _mm_andnot_ps(dummy_mask,velec);
1123             velecsum         = _mm_add_ps(velecsum,velec);
1124
1125             fscal            = felec;
1126
1127             fscal            = _mm_and_ps(fscal,cutoff_mask);
1128
1129             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1130
1131             /* Calculate temporary vectorial force */
1132             tx               = _mm_mul_ps(fscal,dx21);
1133             ty               = _mm_mul_ps(fscal,dy21);
1134             tz               = _mm_mul_ps(fscal,dz21);
1135
1136             /* Update vectorial force */
1137             fix2             = _mm_add_ps(fix2,tx);
1138             fiy2             = _mm_add_ps(fiy2,ty);
1139             fiz2             = _mm_add_ps(fiz2,tz);
1140
1141             fjx1             = _mm_add_ps(fjx1,tx);
1142             fjy1             = _mm_add_ps(fjy1,ty);
1143             fjz1             = _mm_add_ps(fjz1,tz);
1144
1145             }
1146
1147             /**************************
1148              * CALCULATE INTERACTIONS *
1149              **************************/
1150
1151             if (gmx_mm_any_lt(rsq22,rcutoff2))
1152             {
1153
1154             /* REACTION-FIELD ELECTROSTATICS */
1155             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1156             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1157
1158             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1159
1160             /* Update potential sum for this i atom from the interaction with this j atom. */
1161             velec            = _mm_and_ps(velec,cutoff_mask);
1162             velec            = _mm_andnot_ps(dummy_mask,velec);
1163             velecsum         = _mm_add_ps(velecsum,velec);
1164
1165             fscal            = felec;
1166
1167             fscal            = _mm_and_ps(fscal,cutoff_mask);
1168
1169             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm_mul_ps(fscal,dx22);
1173             ty               = _mm_mul_ps(fscal,dy22);
1174             tz               = _mm_mul_ps(fscal,dz22);
1175
1176             /* Update vectorial force */
1177             fix2             = _mm_add_ps(fix2,tx);
1178             fiy2             = _mm_add_ps(fiy2,ty);
1179             fiz2             = _mm_add_ps(fiz2,tz);
1180
1181             fjx2             = _mm_add_ps(fjx2,tx);
1182             fjy2             = _mm_add_ps(fjy2,ty);
1183             fjz2             = _mm_add_ps(fjz2,tz);
1184
1185             }
1186
1187             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1188             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1189             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1190             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1191
1192             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1193                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1194
1195             /* Inner loop uses 361 flops */
1196         }
1197
1198         /* End of innermost loop */
1199
1200         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1201                                               f+i_coord_offset,fshift+i_shift_offset);
1202
1203         ggid                        = gid[iidx];
1204         /* Update potential energies */
1205         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1206         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1207
1208         /* Increment number of inner iterations */
1209         inneriter                  += j_index_end - j_index_start;
1210
1211         /* Outer loop uses 20 flops */
1212     }
1213
1214     /* Increment number of outer iterations */
1215     outeriter        += nri;
1216
1217     /* Update outer/inner flops */
1218
1219     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*361);
1220 }
1221 /*
1222  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_single
1223  * Electrostatics interaction: ReactionField
1224  * VdW interaction:            CubicSplineTable
1225  * Geometry:                   Water3-Water3
1226  * Calculate force/pot:        Force
1227  */
1228 void
1229 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_single
1230                     (t_nblist                    * gmx_restrict       nlist,
1231                      rvec                        * gmx_restrict          xx,
1232                      rvec                        * gmx_restrict          ff,
1233                      struct t_forcerec           * gmx_restrict          fr,
1234                      t_mdatoms                   * gmx_restrict     mdatoms,
1235                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1236                      t_nrnb                      * gmx_restrict        nrnb)
1237 {
1238     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1239      * just 0 for non-waters.
1240      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1241      * jnr indices corresponding to data put in the four positions in the SIMD register.
1242      */
1243     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1244     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1245     int              jnrA,jnrB,jnrC,jnrD;
1246     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1247     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1248     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1249     real             rcutoff_scalar;
1250     real             *shiftvec,*fshift,*x,*f;
1251     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1252     real             scratch[4*DIM];
1253     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1254     int              vdwioffset0;
1255     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1256     int              vdwioffset1;
1257     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1258     int              vdwioffset2;
1259     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1260     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1261     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1262     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1263     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1264     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1265     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1266     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1267     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1268     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1269     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1270     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1271     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1272     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1273     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1274     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1275     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1276     real             *charge;
1277     int              nvdwtype;
1278     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1279     int              *vdwtype;
1280     real             *vdwparam;
1281     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1282     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1283     __m128i          vfitab;
1284     __m128i          ifour       = _mm_set1_epi32(4);
1285     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1286     real             *vftab;
1287     __m128           dummy_mask,cutoff_mask;
1288     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1289     __m128           one     = _mm_set1_ps(1.0);
1290     __m128           two     = _mm_set1_ps(2.0);
1291     x                = xx[0];
1292     f                = ff[0];
1293
1294     nri              = nlist->nri;
1295     iinr             = nlist->iinr;
1296     jindex           = nlist->jindex;
1297     jjnr             = nlist->jjnr;
1298     shiftidx         = nlist->shift;
1299     gid              = nlist->gid;
1300     shiftvec         = fr->shift_vec[0];
1301     fshift           = fr->fshift[0];
1302     facel            = _mm_set1_ps(fr->ic->epsfac);
1303     charge           = mdatoms->chargeA;
1304     krf              = _mm_set1_ps(fr->ic->k_rf);
1305     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1306     crf              = _mm_set1_ps(fr->ic->c_rf);
1307     nvdwtype         = fr->ntype;
1308     vdwparam         = fr->nbfp;
1309     vdwtype          = mdatoms->typeA;
1310
1311     vftab            = kernel_data->table_vdw->data;
1312     vftabscale       = _mm_set1_ps(kernel_data->table_vdw->scale);
1313
1314     /* Setup water-specific parameters */
1315     inr              = nlist->iinr[0];
1316     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1317     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1318     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1319     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1320
1321     jq0              = _mm_set1_ps(charge[inr+0]);
1322     jq1              = _mm_set1_ps(charge[inr+1]);
1323     jq2              = _mm_set1_ps(charge[inr+2]);
1324     vdwjidx0A        = 2*vdwtype[inr+0];
1325     qq00             = _mm_mul_ps(iq0,jq0);
1326     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1327     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1328     qq01             = _mm_mul_ps(iq0,jq1);
1329     qq02             = _mm_mul_ps(iq0,jq2);
1330     qq10             = _mm_mul_ps(iq1,jq0);
1331     qq11             = _mm_mul_ps(iq1,jq1);
1332     qq12             = _mm_mul_ps(iq1,jq2);
1333     qq20             = _mm_mul_ps(iq2,jq0);
1334     qq21             = _mm_mul_ps(iq2,jq1);
1335     qq22             = _mm_mul_ps(iq2,jq2);
1336
1337     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1338     rcutoff_scalar   = fr->ic->rcoulomb;
1339     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1340     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1341
1342     /* Avoid stupid compiler warnings */
1343     jnrA = jnrB = jnrC = jnrD = 0;
1344     j_coord_offsetA = 0;
1345     j_coord_offsetB = 0;
1346     j_coord_offsetC = 0;
1347     j_coord_offsetD = 0;
1348
1349     outeriter        = 0;
1350     inneriter        = 0;
1351
1352     for(iidx=0;iidx<4*DIM;iidx++)
1353     {
1354         scratch[iidx] = 0.0;
1355     }
1356
1357     /* Start outer loop over neighborlists */
1358     for(iidx=0; iidx<nri; iidx++)
1359     {
1360         /* Load shift vector for this list */
1361         i_shift_offset   = DIM*shiftidx[iidx];
1362
1363         /* Load limits for loop over neighbors */
1364         j_index_start    = jindex[iidx];
1365         j_index_end      = jindex[iidx+1];
1366
1367         /* Get outer coordinate index */
1368         inr              = iinr[iidx];
1369         i_coord_offset   = DIM*inr;
1370
1371         /* Load i particle coords and add shift vector */
1372         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1373                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1374
1375         fix0             = _mm_setzero_ps();
1376         fiy0             = _mm_setzero_ps();
1377         fiz0             = _mm_setzero_ps();
1378         fix1             = _mm_setzero_ps();
1379         fiy1             = _mm_setzero_ps();
1380         fiz1             = _mm_setzero_ps();
1381         fix2             = _mm_setzero_ps();
1382         fiy2             = _mm_setzero_ps();
1383         fiz2             = _mm_setzero_ps();
1384
1385         /* Start inner kernel loop */
1386         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1387         {
1388
1389             /* Get j neighbor index, and coordinate index */
1390             jnrA             = jjnr[jidx];
1391             jnrB             = jjnr[jidx+1];
1392             jnrC             = jjnr[jidx+2];
1393             jnrD             = jjnr[jidx+3];
1394             j_coord_offsetA  = DIM*jnrA;
1395             j_coord_offsetB  = DIM*jnrB;
1396             j_coord_offsetC  = DIM*jnrC;
1397             j_coord_offsetD  = DIM*jnrD;
1398
1399             /* load j atom coordinates */
1400             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1401                                               x+j_coord_offsetC,x+j_coord_offsetD,
1402                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1403
1404             /* Calculate displacement vector */
1405             dx00             = _mm_sub_ps(ix0,jx0);
1406             dy00             = _mm_sub_ps(iy0,jy0);
1407             dz00             = _mm_sub_ps(iz0,jz0);
1408             dx01             = _mm_sub_ps(ix0,jx1);
1409             dy01             = _mm_sub_ps(iy0,jy1);
1410             dz01             = _mm_sub_ps(iz0,jz1);
1411             dx02             = _mm_sub_ps(ix0,jx2);
1412             dy02             = _mm_sub_ps(iy0,jy2);
1413             dz02             = _mm_sub_ps(iz0,jz2);
1414             dx10             = _mm_sub_ps(ix1,jx0);
1415             dy10             = _mm_sub_ps(iy1,jy0);
1416             dz10             = _mm_sub_ps(iz1,jz0);
1417             dx11             = _mm_sub_ps(ix1,jx1);
1418             dy11             = _mm_sub_ps(iy1,jy1);
1419             dz11             = _mm_sub_ps(iz1,jz1);
1420             dx12             = _mm_sub_ps(ix1,jx2);
1421             dy12             = _mm_sub_ps(iy1,jy2);
1422             dz12             = _mm_sub_ps(iz1,jz2);
1423             dx20             = _mm_sub_ps(ix2,jx0);
1424             dy20             = _mm_sub_ps(iy2,jy0);
1425             dz20             = _mm_sub_ps(iz2,jz0);
1426             dx21             = _mm_sub_ps(ix2,jx1);
1427             dy21             = _mm_sub_ps(iy2,jy1);
1428             dz21             = _mm_sub_ps(iz2,jz1);
1429             dx22             = _mm_sub_ps(ix2,jx2);
1430             dy22             = _mm_sub_ps(iy2,jy2);
1431             dz22             = _mm_sub_ps(iz2,jz2);
1432
1433             /* Calculate squared distance and things based on it */
1434             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1435             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1436             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1437             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1438             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1439             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1440             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1441             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1442             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1443
1444             rinv00           = sse2_invsqrt_f(rsq00);
1445             rinv01           = sse2_invsqrt_f(rsq01);
1446             rinv02           = sse2_invsqrt_f(rsq02);
1447             rinv10           = sse2_invsqrt_f(rsq10);
1448             rinv11           = sse2_invsqrt_f(rsq11);
1449             rinv12           = sse2_invsqrt_f(rsq12);
1450             rinv20           = sse2_invsqrt_f(rsq20);
1451             rinv21           = sse2_invsqrt_f(rsq21);
1452             rinv22           = sse2_invsqrt_f(rsq22);
1453
1454             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1455             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1456             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1457             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1458             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1459             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1460             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1461             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1462             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1463
1464             fjx0             = _mm_setzero_ps();
1465             fjy0             = _mm_setzero_ps();
1466             fjz0             = _mm_setzero_ps();
1467             fjx1             = _mm_setzero_ps();
1468             fjy1             = _mm_setzero_ps();
1469             fjz1             = _mm_setzero_ps();
1470             fjx2             = _mm_setzero_ps();
1471             fjy2             = _mm_setzero_ps();
1472             fjz2             = _mm_setzero_ps();
1473
1474             /**************************
1475              * CALCULATE INTERACTIONS *
1476              **************************/
1477
1478             if (gmx_mm_any_lt(rsq00,rcutoff2))
1479             {
1480
1481             r00              = _mm_mul_ps(rsq00,rinv00);
1482
1483             /* Calculate table index by multiplying r with table scale and truncate to integer */
1484             rt               = _mm_mul_ps(r00,vftabscale);
1485             vfitab           = _mm_cvttps_epi32(rt);
1486             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1487             vfitab           = _mm_slli_epi32(vfitab,3);
1488
1489             /* REACTION-FIELD ELECTROSTATICS */
1490             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1491
1492             /* CUBIC SPLINE TABLE DISPERSION */
1493             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1494             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1495             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1496             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1497             _MM_TRANSPOSE4_PS(Y,F,G,H);
1498             Heps             = _mm_mul_ps(vfeps,H);
1499             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1500             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1501             fvdw6            = _mm_mul_ps(c6_00,FF);
1502
1503             /* CUBIC SPLINE TABLE REPULSION */
1504             vfitab           = _mm_add_epi32(vfitab,ifour);
1505             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1506             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1507             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1508             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1509             _MM_TRANSPOSE4_PS(Y,F,G,H);
1510             Heps             = _mm_mul_ps(vfeps,H);
1511             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1512             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1513             fvdw12           = _mm_mul_ps(c12_00,FF);
1514             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1515
1516             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1517
1518             fscal            = _mm_add_ps(felec,fvdw);
1519
1520             fscal            = _mm_and_ps(fscal,cutoff_mask);
1521
1522             /* Calculate temporary vectorial force */
1523             tx               = _mm_mul_ps(fscal,dx00);
1524             ty               = _mm_mul_ps(fscal,dy00);
1525             tz               = _mm_mul_ps(fscal,dz00);
1526
1527             /* Update vectorial force */
1528             fix0             = _mm_add_ps(fix0,tx);
1529             fiy0             = _mm_add_ps(fiy0,ty);
1530             fiz0             = _mm_add_ps(fiz0,tz);
1531
1532             fjx0             = _mm_add_ps(fjx0,tx);
1533             fjy0             = _mm_add_ps(fjy0,ty);
1534             fjz0             = _mm_add_ps(fjz0,tz);
1535
1536             }
1537
1538             /**************************
1539              * CALCULATE INTERACTIONS *
1540              **************************/
1541
1542             if (gmx_mm_any_lt(rsq01,rcutoff2))
1543             {
1544
1545             /* REACTION-FIELD ELECTROSTATICS */
1546             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1547
1548             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1549
1550             fscal            = felec;
1551
1552             fscal            = _mm_and_ps(fscal,cutoff_mask);
1553
1554             /* Calculate temporary vectorial force */
1555             tx               = _mm_mul_ps(fscal,dx01);
1556             ty               = _mm_mul_ps(fscal,dy01);
1557             tz               = _mm_mul_ps(fscal,dz01);
1558
1559             /* Update vectorial force */
1560             fix0             = _mm_add_ps(fix0,tx);
1561             fiy0             = _mm_add_ps(fiy0,ty);
1562             fiz0             = _mm_add_ps(fiz0,tz);
1563
1564             fjx1             = _mm_add_ps(fjx1,tx);
1565             fjy1             = _mm_add_ps(fjy1,ty);
1566             fjz1             = _mm_add_ps(fjz1,tz);
1567
1568             }
1569
1570             /**************************
1571              * CALCULATE INTERACTIONS *
1572              **************************/
1573
1574             if (gmx_mm_any_lt(rsq02,rcutoff2))
1575             {
1576
1577             /* REACTION-FIELD ELECTROSTATICS */
1578             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1579
1580             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1581
1582             fscal            = felec;
1583
1584             fscal            = _mm_and_ps(fscal,cutoff_mask);
1585
1586             /* Calculate temporary vectorial force */
1587             tx               = _mm_mul_ps(fscal,dx02);
1588             ty               = _mm_mul_ps(fscal,dy02);
1589             tz               = _mm_mul_ps(fscal,dz02);
1590
1591             /* Update vectorial force */
1592             fix0             = _mm_add_ps(fix0,tx);
1593             fiy0             = _mm_add_ps(fiy0,ty);
1594             fiz0             = _mm_add_ps(fiz0,tz);
1595
1596             fjx2             = _mm_add_ps(fjx2,tx);
1597             fjy2             = _mm_add_ps(fjy2,ty);
1598             fjz2             = _mm_add_ps(fjz2,tz);
1599
1600             }
1601
1602             /**************************
1603              * CALCULATE INTERACTIONS *
1604              **************************/
1605
1606             if (gmx_mm_any_lt(rsq10,rcutoff2))
1607             {
1608
1609             /* REACTION-FIELD ELECTROSTATICS */
1610             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1611
1612             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1613
1614             fscal            = felec;
1615
1616             fscal            = _mm_and_ps(fscal,cutoff_mask);
1617
1618             /* Calculate temporary vectorial force */
1619             tx               = _mm_mul_ps(fscal,dx10);
1620             ty               = _mm_mul_ps(fscal,dy10);
1621             tz               = _mm_mul_ps(fscal,dz10);
1622
1623             /* Update vectorial force */
1624             fix1             = _mm_add_ps(fix1,tx);
1625             fiy1             = _mm_add_ps(fiy1,ty);
1626             fiz1             = _mm_add_ps(fiz1,tz);
1627
1628             fjx0             = _mm_add_ps(fjx0,tx);
1629             fjy0             = _mm_add_ps(fjy0,ty);
1630             fjz0             = _mm_add_ps(fjz0,tz);
1631
1632             }
1633
1634             /**************************
1635              * CALCULATE INTERACTIONS *
1636              **************************/
1637
1638             if (gmx_mm_any_lt(rsq11,rcutoff2))
1639             {
1640
1641             /* REACTION-FIELD ELECTROSTATICS */
1642             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1643
1644             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1645
1646             fscal            = felec;
1647
1648             fscal            = _mm_and_ps(fscal,cutoff_mask);
1649
1650             /* Calculate temporary vectorial force */
1651             tx               = _mm_mul_ps(fscal,dx11);
1652             ty               = _mm_mul_ps(fscal,dy11);
1653             tz               = _mm_mul_ps(fscal,dz11);
1654
1655             /* Update vectorial force */
1656             fix1             = _mm_add_ps(fix1,tx);
1657             fiy1             = _mm_add_ps(fiy1,ty);
1658             fiz1             = _mm_add_ps(fiz1,tz);
1659
1660             fjx1             = _mm_add_ps(fjx1,tx);
1661             fjy1             = _mm_add_ps(fjy1,ty);
1662             fjz1             = _mm_add_ps(fjz1,tz);
1663
1664             }
1665
1666             /**************************
1667              * CALCULATE INTERACTIONS *
1668              **************************/
1669
1670             if (gmx_mm_any_lt(rsq12,rcutoff2))
1671             {
1672
1673             /* REACTION-FIELD ELECTROSTATICS */
1674             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1675
1676             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1677
1678             fscal            = felec;
1679
1680             fscal            = _mm_and_ps(fscal,cutoff_mask);
1681
1682             /* Calculate temporary vectorial force */
1683             tx               = _mm_mul_ps(fscal,dx12);
1684             ty               = _mm_mul_ps(fscal,dy12);
1685             tz               = _mm_mul_ps(fscal,dz12);
1686
1687             /* Update vectorial force */
1688             fix1             = _mm_add_ps(fix1,tx);
1689             fiy1             = _mm_add_ps(fiy1,ty);
1690             fiz1             = _mm_add_ps(fiz1,tz);
1691
1692             fjx2             = _mm_add_ps(fjx2,tx);
1693             fjy2             = _mm_add_ps(fjy2,ty);
1694             fjz2             = _mm_add_ps(fjz2,tz);
1695
1696             }
1697
1698             /**************************
1699              * CALCULATE INTERACTIONS *
1700              **************************/
1701
1702             if (gmx_mm_any_lt(rsq20,rcutoff2))
1703             {
1704
1705             /* REACTION-FIELD ELECTROSTATICS */
1706             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1707
1708             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1709
1710             fscal            = felec;
1711
1712             fscal            = _mm_and_ps(fscal,cutoff_mask);
1713
1714             /* Calculate temporary vectorial force */
1715             tx               = _mm_mul_ps(fscal,dx20);
1716             ty               = _mm_mul_ps(fscal,dy20);
1717             tz               = _mm_mul_ps(fscal,dz20);
1718
1719             /* Update vectorial force */
1720             fix2             = _mm_add_ps(fix2,tx);
1721             fiy2             = _mm_add_ps(fiy2,ty);
1722             fiz2             = _mm_add_ps(fiz2,tz);
1723
1724             fjx0             = _mm_add_ps(fjx0,tx);
1725             fjy0             = _mm_add_ps(fjy0,ty);
1726             fjz0             = _mm_add_ps(fjz0,tz);
1727
1728             }
1729
1730             /**************************
1731              * CALCULATE INTERACTIONS *
1732              **************************/
1733
1734             if (gmx_mm_any_lt(rsq21,rcutoff2))
1735             {
1736
1737             /* REACTION-FIELD ELECTROSTATICS */
1738             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1739
1740             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1741
1742             fscal            = felec;
1743
1744             fscal            = _mm_and_ps(fscal,cutoff_mask);
1745
1746             /* Calculate temporary vectorial force */
1747             tx               = _mm_mul_ps(fscal,dx21);
1748             ty               = _mm_mul_ps(fscal,dy21);
1749             tz               = _mm_mul_ps(fscal,dz21);
1750
1751             /* Update vectorial force */
1752             fix2             = _mm_add_ps(fix2,tx);
1753             fiy2             = _mm_add_ps(fiy2,ty);
1754             fiz2             = _mm_add_ps(fiz2,tz);
1755
1756             fjx1             = _mm_add_ps(fjx1,tx);
1757             fjy1             = _mm_add_ps(fjy1,ty);
1758             fjz1             = _mm_add_ps(fjz1,tz);
1759
1760             }
1761
1762             /**************************
1763              * CALCULATE INTERACTIONS *
1764              **************************/
1765
1766             if (gmx_mm_any_lt(rsq22,rcutoff2))
1767             {
1768
1769             /* REACTION-FIELD ELECTROSTATICS */
1770             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1771
1772             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1773
1774             fscal            = felec;
1775
1776             fscal            = _mm_and_ps(fscal,cutoff_mask);
1777
1778             /* Calculate temporary vectorial force */
1779             tx               = _mm_mul_ps(fscal,dx22);
1780             ty               = _mm_mul_ps(fscal,dy22);
1781             tz               = _mm_mul_ps(fscal,dz22);
1782
1783             /* Update vectorial force */
1784             fix2             = _mm_add_ps(fix2,tx);
1785             fiy2             = _mm_add_ps(fiy2,ty);
1786             fiz2             = _mm_add_ps(fiz2,tz);
1787
1788             fjx2             = _mm_add_ps(fjx2,tx);
1789             fjy2             = _mm_add_ps(fjy2,ty);
1790             fjz2             = _mm_add_ps(fjz2,tz);
1791
1792             }
1793
1794             fjptrA             = f+j_coord_offsetA;
1795             fjptrB             = f+j_coord_offsetB;
1796             fjptrC             = f+j_coord_offsetC;
1797             fjptrD             = f+j_coord_offsetD;
1798
1799             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1800                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1801
1802             /* Inner loop uses 297 flops */
1803         }
1804
1805         if(jidx<j_index_end)
1806         {
1807
1808             /* Get j neighbor index, and coordinate index */
1809             jnrlistA         = jjnr[jidx];
1810             jnrlistB         = jjnr[jidx+1];
1811             jnrlistC         = jjnr[jidx+2];
1812             jnrlistD         = jjnr[jidx+3];
1813             /* Sign of each element will be negative for non-real atoms.
1814              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1815              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1816              */
1817             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1818             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1819             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1820             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1821             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1822             j_coord_offsetA  = DIM*jnrA;
1823             j_coord_offsetB  = DIM*jnrB;
1824             j_coord_offsetC  = DIM*jnrC;
1825             j_coord_offsetD  = DIM*jnrD;
1826
1827             /* load j atom coordinates */
1828             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1829                                               x+j_coord_offsetC,x+j_coord_offsetD,
1830                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1831
1832             /* Calculate displacement vector */
1833             dx00             = _mm_sub_ps(ix0,jx0);
1834             dy00             = _mm_sub_ps(iy0,jy0);
1835             dz00             = _mm_sub_ps(iz0,jz0);
1836             dx01             = _mm_sub_ps(ix0,jx1);
1837             dy01             = _mm_sub_ps(iy0,jy1);
1838             dz01             = _mm_sub_ps(iz0,jz1);
1839             dx02             = _mm_sub_ps(ix0,jx2);
1840             dy02             = _mm_sub_ps(iy0,jy2);
1841             dz02             = _mm_sub_ps(iz0,jz2);
1842             dx10             = _mm_sub_ps(ix1,jx0);
1843             dy10             = _mm_sub_ps(iy1,jy0);
1844             dz10             = _mm_sub_ps(iz1,jz0);
1845             dx11             = _mm_sub_ps(ix1,jx1);
1846             dy11             = _mm_sub_ps(iy1,jy1);
1847             dz11             = _mm_sub_ps(iz1,jz1);
1848             dx12             = _mm_sub_ps(ix1,jx2);
1849             dy12             = _mm_sub_ps(iy1,jy2);
1850             dz12             = _mm_sub_ps(iz1,jz2);
1851             dx20             = _mm_sub_ps(ix2,jx0);
1852             dy20             = _mm_sub_ps(iy2,jy0);
1853             dz20             = _mm_sub_ps(iz2,jz0);
1854             dx21             = _mm_sub_ps(ix2,jx1);
1855             dy21             = _mm_sub_ps(iy2,jy1);
1856             dz21             = _mm_sub_ps(iz2,jz1);
1857             dx22             = _mm_sub_ps(ix2,jx2);
1858             dy22             = _mm_sub_ps(iy2,jy2);
1859             dz22             = _mm_sub_ps(iz2,jz2);
1860
1861             /* Calculate squared distance and things based on it */
1862             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1863             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1864             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1865             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1866             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1867             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1868             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1869             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1870             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1871
1872             rinv00           = sse2_invsqrt_f(rsq00);
1873             rinv01           = sse2_invsqrt_f(rsq01);
1874             rinv02           = sse2_invsqrt_f(rsq02);
1875             rinv10           = sse2_invsqrt_f(rsq10);
1876             rinv11           = sse2_invsqrt_f(rsq11);
1877             rinv12           = sse2_invsqrt_f(rsq12);
1878             rinv20           = sse2_invsqrt_f(rsq20);
1879             rinv21           = sse2_invsqrt_f(rsq21);
1880             rinv22           = sse2_invsqrt_f(rsq22);
1881
1882             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1883             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1884             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1885             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1886             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1887             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1888             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1889             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1890             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1891
1892             fjx0             = _mm_setzero_ps();
1893             fjy0             = _mm_setzero_ps();
1894             fjz0             = _mm_setzero_ps();
1895             fjx1             = _mm_setzero_ps();
1896             fjy1             = _mm_setzero_ps();
1897             fjz1             = _mm_setzero_ps();
1898             fjx2             = _mm_setzero_ps();
1899             fjy2             = _mm_setzero_ps();
1900             fjz2             = _mm_setzero_ps();
1901
1902             /**************************
1903              * CALCULATE INTERACTIONS *
1904              **************************/
1905
1906             if (gmx_mm_any_lt(rsq00,rcutoff2))
1907             {
1908
1909             r00              = _mm_mul_ps(rsq00,rinv00);
1910             r00              = _mm_andnot_ps(dummy_mask,r00);
1911
1912             /* Calculate table index by multiplying r with table scale and truncate to integer */
1913             rt               = _mm_mul_ps(r00,vftabscale);
1914             vfitab           = _mm_cvttps_epi32(rt);
1915             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1916             vfitab           = _mm_slli_epi32(vfitab,3);
1917
1918             /* REACTION-FIELD ELECTROSTATICS */
1919             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1920
1921             /* CUBIC SPLINE TABLE DISPERSION */
1922             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1923             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1924             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1925             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1926             _MM_TRANSPOSE4_PS(Y,F,G,H);
1927             Heps             = _mm_mul_ps(vfeps,H);
1928             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1929             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1930             fvdw6            = _mm_mul_ps(c6_00,FF);
1931
1932             /* CUBIC SPLINE TABLE REPULSION */
1933             vfitab           = _mm_add_epi32(vfitab,ifour);
1934             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1935             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1936             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1937             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1938             _MM_TRANSPOSE4_PS(Y,F,G,H);
1939             Heps             = _mm_mul_ps(vfeps,H);
1940             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1941             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1942             fvdw12           = _mm_mul_ps(c12_00,FF);
1943             fvdw             = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1944
1945             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1946
1947             fscal            = _mm_add_ps(felec,fvdw);
1948
1949             fscal            = _mm_and_ps(fscal,cutoff_mask);
1950
1951             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1952
1953             /* Calculate temporary vectorial force */
1954             tx               = _mm_mul_ps(fscal,dx00);
1955             ty               = _mm_mul_ps(fscal,dy00);
1956             tz               = _mm_mul_ps(fscal,dz00);
1957
1958             /* Update vectorial force */
1959             fix0             = _mm_add_ps(fix0,tx);
1960             fiy0             = _mm_add_ps(fiy0,ty);
1961             fiz0             = _mm_add_ps(fiz0,tz);
1962
1963             fjx0             = _mm_add_ps(fjx0,tx);
1964             fjy0             = _mm_add_ps(fjy0,ty);
1965             fjz0             = _mm_add_ps(fjz0,tz);
1966
1967             }
1968
1969             /**************************
1970              * CALCULATE INTERACTIONS *
1971              **************************/
1972
1973             if (gmx_mm_any_lt(rsq01,rcutoff2))
1974             {
1975
1976             /* REACTION-FIELD ELECTROSTATICS */
1977             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1978
1979             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1980
1981             fscal            = felec;
1982
1983             fscal            = _mm_and_ps(fscal,cutoff_mask);
1984
1985             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1986
1987             /* Calculate temporary vectorial force */
1988             tx               = _mm_mul_ps(fscal,dx01);
1989             ty               = _mm_mul_ps(fscal,dy01);
1990             tz               = _mm_mul_ps(fscal,dz01);
1991
1992             /* Update vectorial force */
1993             fix0             = _mm_add_ps(fix0,tx);
1994             fiy0             = _mm_add_ps(fiy0,ty);
1995             fiz0             = _mm_add_ps(fiz0,tz);
1996
1997             fjx1             = _mm_add_ps(fjx1,tx);
1998             fjy1             = _mm_add_ps(fjy1,ty);
1999             fjz1             = _mm_add_ps(fjz1,tz);
2000
2001             }
2002
2003             /**************************
2004              * CALCULATE INTERACTIONS *
2005              **************************/
2006
2007             if (gmx_mm_any_lt(rsq02,rcutoff2))
2008             {
2009
2010             /* REACTION-FIELD ELECTROSTATICS */
2011             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
2012
2013             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
2014
2015             fscal            = felec;
2016
2017             fscal            = _mm_and_ps(fscal,cutoff_mask);
2018
2019             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2020
2021             /* Calculate temporary vectorial force */
2022             tx               = _mm_mul_ps(fscal,dx02);
2023             ty               = _mm_mul_ps(fscal,dy02);
2024             tz               = _mm_mul_ps(fscal,dz02);
2025
2026             /* Update vectorial force */
2027             fix0             = _mm_add_ps(fix0,tx);
2028             fiy0             = _mm_add_ps(fiy0,ty);
2029             fiz0             = _mm_add_ps(fiz0,tz);
2030
2031             fjx2             = _mm_add_ps(fjx2,tx);
2032             fjy2             = _mm_add_ps(fjy2,ty);
2033             fjz2             = _mm_add_ps(fjz2,tz);
2034
2035             }
2036
2037             /**************************
2038              * CALCULATE INTERACTIONS *
2039              **************************/
2040
2041             if (gmx_mm_any_lt(rsq10,rcutoff2))
2042             {
2043
2044             /* REACTION-FIELD ELECTROSTATICS */
2045             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
2046
2047             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
2048
2049             fscal            = felec;
2050
2051             fscal            = _mm_and_ps(fscal,cutoff_mask);
2052
2053             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2054
2055             /* Calculate temporary vectorial force */
2056             tx               = _mm_mul_ps(fscal,dx10);
2057             ty               = _mm_mul_ps(fscal,dy10);
2058             tz               = _mm_mul_ps(fscal,dz10);
2059
2060             /* Update vectorial force */
2061             fix1             = _mm_add_ps(fix1,tx);
2062             fiy1             = _mm_add_ps(fiy1,ty);
2063             fiz1             = _mm_add_ps(fiz1,tz);
2064
2065             fjx0             = _mm_add_ps(fjx0,tx);
2066             fjy0             = _mm_add_ps(fjy0,ty);
2067             fjz0             = _mm_add_ps(fjz0,tz);
2068
2069             }
2070
2071             /**************************
2072              * CALCULATE INTERACTIONS *
2073              **************************/
2074
2075             if (gmx_mm_any_lt(rsq11,rcutoff2))
2076             {
2077
2078             /* REACTION-FIELD ELECTROSTATICS */
2079             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2080
2081             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
2082
2083             fscal            = felec;
2084
2085             fscal            = _mm_and_ps(fscal,cutoff_mask);
2086
2087             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2088
2089             /* Calculate temporary vectorial force */
2090             tx               = _mm_mul_ps(fscal,dx11);
2091             ty               = _mm_mul_ps(fscal,dy11);
2092             tz               = _mm_mul_ps(fscal,dz11);
2093
2094             /* Update vectorial force */
2095             fix1             = _mm_add_ps(fix1,tx);
2096             fiy1             = _mm_add_ps(fiy1,ty);
2097             fiz1             = _mm_add_ps(fiz1,tz);
2098
2099             fjx1             = _mm_add_ps(fjx1,tx);
2100             fjy1             = _mm_add_ps(fjy1,ty);
2101             fjz1             = _mm_add_ps(fjz1,tz);
2102
2103             }
2104
2105             /**************************
2106              * CALCULATE INTERACTIONS *
2107              **************************/
2108
2109             if (gmx_mm_any_lt(rsq12,rcutoff2))
2110             {
2111
2112             /* REACTION-FIELD ELECTROSTATICS */
2113             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2114
2115             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2116
2117             fscal            = felec;
2118
2119             fscal            = _mm_and_ps(fscal,cutoff_mask);
2120
2121             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2122
2123             /* Calculate temporary vectorial force */
2124             tx               = _mm_mul_ps(fscal,dx12);
2125             ty               = _mm_mul_ps(fscal,dy12);
2126             tz               = _mm_mul_ps(fscal,dz12);
2127
2128             /* Update vectorial force */
2129             fix1             = _mm_add_ps(fix1,tx);
2130             fiy1             = _mm_add_ps(fiy1,ty);
2131             fiz1             = _mm_add_ps(fiz1,tz);
2132
2133             fjx2             = _mm_add_ps(fjx2,tx);
2134             fjy2             = _mm_add_ps(fjy2,ty);
2135             fjz2             = _mm_add_ps(fjz2,tz);
2136
2137             }
2138
2139             /**************************
2140              * CALCULATE INTERACTIONS *
2141              **************************/
2142
2143             if (gmx_mm_any_lt(rsq20,rcutoff2))
2144             {
2145
2146             /* REACTION-FIELD ELECTROSTATICS */
2147             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
2148
2149             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
2150
2151             fscal            = felec;
2152
2153             fscal            = _mm_and_ps(fscal,cutoff_mask);
2154
2155             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2156
2157             /* Calculate temporary vectorial force */
2158             tx               = _mm_mul_ps(fscal,dx20);
2159             ty               = _mm_mul_ps(fscal,dy20);
2160             tz               = _mm_mul_ps(fscal,dz20);
2161
2162             /* Update vectorial force */
2163             fix2             = _mm_add_ps(fix2,tx);
2164             fiy2             = _mm_add_ps(fiy2,ty);
2165             fiz2             = _mm_add_ps(fiz2,tz);
2166
2167             fjx0             = _mm_add_ps(fjx0,tx);
2168             fjy0             = _mm_add_ps(fjy0,ty);
2169             fjz0             = _mm_add_ps(fjz0,tz);
2170
2171             }
2172
2173             /**************************
2174              * CALCULATE INTERACTIONS *
2175              **************************/
2176
2177             if (gmx_mm_any_lt(rsq21,rcutoff2))
2178             {
2179
2180             /* REACTION-FIELD ELECTROSTATICS */
2181             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2182
2183             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2184
2185             fscal            = felec;
2186
2187             fscal            = _mm_and_ps(fscal,cutoff_mask);
2188
2189             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2190
2191             /* Calculate temporary vectorial force */
2192             tx               = _mm_mul_ps(fscal,dx21);
2193             ty               = _mm_mul_ps(fscal,dy21);
2194             tz               = _mm_mul_ps(fscal,dz21);
2195
2196             /* Update vectorial force */
2197             fix2             = _mm_add_ps(fix2,tx);
2198             fiy2             = _mm_add_ps(fiy2,ty);
2199             fiz2             = _mm_add_ps(fiz2,tz);
2200
2201             fjx1             = _mm_add_ps(fjx1,tx);
2202             fjy1             = _mm_add_ps(fjy1,ty);
2203             fjz1             = _mm_add_ps(fjz1,tz);
2204
2205             }
2206
2207             /**************************
2208              * CALCULATE INTERACTIONS *
2209              **************************/
2210
2211             if (gmx_mm_any_lt(rsq22,rcutoff2))
2212             {
2213
2214             /* REACTION-FIELD ELECTROSTATICS */
2215             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2216
2217             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2218
2219             fscal            = felec;
2220
2221             fscal            = _mm_and_ps(fscal,cutoff_mask);
2222
2223             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2224
2225             /* Calculate temporary vectorial force */
2226             tx               = _mm_mul_ps(fscal,dx22);
2227             ty               = _mm_mul_ps(fscal,dy22);
2228             tz               = _mm_mul_ps(fscal,dz22);
2229
2230             /* Update vectorial force */
2231             fix2             = _mm_add_ps(fix2,tx);
2232             fiy2             = _mm_add_ps(fiy2,ty);
2233             fiz2             = _mm_add_ps(fiz2,tz);
2234
2235             fjx2             = _mm_add_ps(fjx2,tx);
2236             fjy2             = _mm_add_ps(fjy2,ty);
2237             fjz2             = _mm_add_ps(fjz2,tz);
2238
2239             }
2240
2241             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2242             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2243             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2244             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2245
2246             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2247                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2248
2249             /* Inner loop uses 298 flops */
2250         }
2251
2252         /* End of innermost loop */
2253
2254         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2255                                               f+i_coord_offset,fshift+i_shift_offset);
2256
2257         /* Increment number of inner iterations */
2258         inneriter                  += j_index_end - j_index_start;
2259
2260         /* Outer loop uses 18 flops */
2261     }
2262
2263     /* Increment number of outer iterations */
2264     outeriter        += nri;
2265
2266     /* Update outer/inner flops */
2267
2268     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*298);
2269 }