src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCSTab_VdwNone_GeomW3W3_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gmx_math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_sse2_single
  54  * Electrostatics interaction: CubicSplineTable
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     __m128i          vfitab;
 109     __m128i          ifour       = _mm_set1_epi32(4);
 110     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 111     real             *vftab;
 112     __m128           dummy_mask,cutoff_mask;
 113     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 114     __m128           one     = _mm_set1_ps(1.0);
 115     __m128           two     = _mm_set1_ps(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_ps(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129
 130     vftab            = kernel_data->table_elec->data;
 131     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 136     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 137     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 138
 139     jq0              = _mm_set1_ps(charge[inr+0]);
 140     jq1              = _mm_set1_ps(charge[inr+1]);
 141     jq2              = _mm_set1_ps(charge[inr+2]);
 142     qq00             = _mm_mul_ps(iq0,jq0);
 143     qq01             = _mm_mul_ps(iq0,jq1);
 144     qq02             = _mm_mul_ps(iq0,jq2);
 145     qq10             = _mm_mul_ps(iq1,jq0);
 146     qq11             = _mm_mul_ps(iq1,jq1);
 147     qq12             = _mm_mul_ps(iq1,jq2);
 148     qq20             = _mm_mul_ps(iq2,jq0);
 149     qq21             = _mm_mul_ps(iq2,jq1);
 150     qq22             = _mm_mul_ps(iq2,jq2);
 151
 152     /* Avoid stupid compiler warnings */
 153     jnrA = jnrB = jnrC = jnrD = 0;
 154     j_coord_offsetA = 0;
 155     j_coord_offsetB = 0;
 156     j_coord_offsetC = 0;
 157     j_coord_offsetD = 0;
 158
 159     outeriter        = 0;
 160     inneriter        = 0;
 161
 162     for(iidx=0;iidx<4*DIM;iidx++)
 163     {
 164         scratch[iidx] = 0.0;
 165     }
 166
 167     /* Start outer loop over neighborlists */
 168     for(iidx=0; iidx<nri; iidx++)
 169     {
 170         /* Load shift vector for this list */
 171         i_shift_offset   = DIM*shiftidx[iidx];
 172
 173         /* Load limits for loop over neighbors */
 174         j_index_start    = jindex[iidx];
 175         j_index_end      = jindex[iidx+1];
 176
 177         /* Get outer coordinate index */
 178         inr              = iinr[iidx];
 179         i_coord_offset   = DIM*inr;
 180
 181         /* Load i particle coords and add shift vector */
 182         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm_setzero_ps();
 186         fiy0             = _mm_setzero_ps();
 187         fiz0             = _mm_setzero_ps();
 188         fix1             = _mm_setzero_ps();
 189         fiy1             = _mm_setzero_ps();
 190         fiz1             = _mm_setzero_ps();
 191         fix2             = _mm_setzero_ps();
 192         fiy2             = _mm_setzero_ps();
 193         fiz2             = _mm_setzero_ps();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm_setzero_ps();
 197
 198         /* Start inner kernel loop */
 199         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 200         {
 201
 202             /* Get j neighbor index, and coordinate index */
 203             jnrA             = jjnr[jidx];
 204             jnrB             = jjnr[jidx+1];
 205             jnrC             = jjnr[jidx+2];
 206             jnrD             = jjnr[jidx+3];
 207             j_coord_offsetA  = DIM*jnrA;
 208             j_coord_offsetB  = DIM*jnrB;
 209             j_coord_offsetC  = DIM*jnrC;
 210             j_coord_offsetD  = DIM*jnrD;
 211
 212             /* load j atom coordinates */
 213             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 214                                               x+j_coord_offsetC,x+j_coord_offsetD,
 215                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 216
 217             /* Calculate displacement vector */
 218             dx00             = _mm_sub_ps(ix0,jx0);
 219             dy00             = _mm_sub_ps(iy0,jy0);
 220             dz00             = _mm_sub_ps(iz0,jz0);
 221             dx01             = _mm_sub_ps(ix0,jx1);
 222             dy01             = _mm_sub_ps(iy0,jy1);
 223             dz01             = _mm_sub_ps(iz0,jz1);
 224             dx02             = _mm_sub_ps(ix0,jx2);
 225             dy02             = _mm_sub_ps(iy0,jy2);
 226             dz02             = _mm_sub_ps(iz0,jz2);
 227             dx10             = _mm_sub_ps(ix1,jx0);
 228             dy10             = _mm_sub_ps(iy1,jy0);
 229             dz10             = _mm_sub_ps(iz1,jz0);
 230             dx11             = _mm_sub_ps(ix1,jx1);
 231             dy11             = _mm_sub_ps(iy1,jy1);
 232             dz11             = _mm_sub_ps(iz1,jz1);
 233             dx12             = _mm_sub_ps(ix1,jx2);
 234             dy12             = _mm_sub_ps(iy1,jy2);
 235             dz12             = _mm_sub_ps(iz1,jz2);
 236             dx20             = _mm_sub_ps(ix2,jx0);
 237             dy20             = _mm_sub_ps(iy2,jy0);
 238             dz20             = _mm_sub_ps(iz2,jz0);
 239             dx21             = _mm_sub_ps(ix2,jx1);
 240             dy21             = _mm_sub_ps(iy2,jy1);
 241             dz21             = _mm_sub_ps(iz2,jz1);
 242             dx22             = _mm_sub_ps(ix2,jx2);
 243             dy22             = _mm_sub_ps(iy2,jy2);
 244             dz22             = _mm_sub_ps(iz2,jz2);
 245
 246             /* Calculate squared distance and things based on it */
 247             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 248             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 249             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 250             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 251             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 252             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 253             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 254             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 255             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 256
 257             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 258             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 259             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 260             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 261             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 262             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 263             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 264             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 265             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 266
 267             fjx0             = _mm_setzero_ps();
 268             fjy0             = _mm_setzero_ps();
 269             fjz0             = _mm_setzero_ps();
 270             fjx1             = _mm_setzero_ps();
 271             fjy1             = _mm_setzero_ps();
 272             fjz1             = _mm_setzero_ps();
 273             fjx2             = _mm_setzero_ps();
 274             fjy2             = _mm_setzero_ps();
 275             fjz2             = _mm_setzero_ps();
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             r00              = _mm_mul_ps(rsq00,rinv00);
 282
 283             /* Calculate table index by multiplying r with table scale and truncate to integer */
 284             rt               = _mm_mul_ps(r00,vftabscale);
 285             vfitab           = _mm_cvttps_epi32(rt);
 286             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 287             vfitab           = _mm_slli_epi32(vfitab,2);
 288
 289             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 290             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 291             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 292             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 293             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 294             _MM_TRANSPOSE4_PS(Y,F,G,H);
 295             Heps             = _mm_mul_ps(vfeps,H);
 296             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 297             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 298             velec            = _mm_mul_ps(qq00,VV);
 299             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 300             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 301
 302             /* Update potential sum for this i atom from the interaction with this j atom. */
 303             velecsum         = _mm_add_ps(velecsum,velec);
 304
 305             fscal            = felec;
 306
 307             /* Calculate temporary vectorial force */
 308             tx               = _mm_mul_ps(fscal,dx00);
 309             ty               = _mm_mul_ps(fscal,dy00);
 310             tz               = _mm_mul_ps(fscal,dz00);
 311
 312             /* Update vectorial force */
 313             fix0             = _mm_add_ps(fix0,tx);
 314             fiy0             = _mm_add_ps(fiy0,ty);
 315             fiz0             = _mm_add_ps(fiz0,tz);
 316
 317             fjx0             = _mm_add_ps(fjx0,tx);
 318             fjy0             = _mm_add_ps(fjy0,ty);
 319             fjz0             = _mm_add_ps(fjz0,tz);
 320
 321             /**************************
 322              * CALCULATE INTERACTIONS *
 323              **************************/
 324
 325             r01              = _mm_mul_ps(rsq01,rinv01);
 326
 327             /* Calculate table index by multiplying r with table scale and truncate to integer */
 328             rt               = _mm_mul_ps(r01,vftabscale);
 329             vfitab           = _mm_cvttps_epi32(rt);
 330             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 331             vfitab           = _mm_slli_epi32(vfitab,2);
 332
 333             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 334             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 335             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 336             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 337             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 338             _MM_TRANSPOSE4_PS(Y,F,G,H);
 339             Heps             = _mm_mul_ps(vfeps,H);
 340             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 341             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 342             velec            = _mm_mul_ps(qq01,VV);
 343             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 344             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velecsum         = _mm_add_ps(velecsum,velec);
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = _mm_mul_ps(fscal,dx01);
 353             ty               = _mm_mul_ps(fscal,dy01);
 354             tz               = _mm_mul_ps(fscal,dz01);
 355
 356             /* Update vectorial force */
 357             fix0             = _mm_add_ps(fix0,tx);
 358             fiy0             = _mm_add_ps(fiy0,ty);
 359             fiz0             = _mm_add_ps(fiz0,tz);
 360
 361             fjx1             = _mm_add_ps(fjx1,tx);
 362             fjy1             = _mm_add_ps(fjy1,ty);
 363             fjz1             = _mm_add_ps(fjz1,tz);
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             r02              = _mm_mul_ps(rsq02,rinv02);
 370
 371             /* Calculate table index by multiplying r with table scale and truncate to integer */
 372             rt               = _mm_mul_ps(r02,vftabscale);
 373             vfitab           = _mm_cvttps_epi32(rt);
 374             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 375             vfitab           = _mm_slli_epi32(vfitab,2);
 376
 377             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 378             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 379             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 380             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 381             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 382             _MM_TRANSPOSE4_PS(Y,F,G,H);
 383             Heps             = _mm_mul_ps(vfeps,H);
 384             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 385             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 386             velec            = _mm_mul_ps(qq02,VV);
 387             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 388             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velecsum         = _mm_add_ps(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm_mul_ps(fscal,dx02);
 397             ty               = _mm_mul_ps(fscal,dy02);
 398             tz               = _mm_mul_ps(fscal,dz02);
 399
 400             /* Update vectorial force */
 401             fix0             = _mm_add_ps(fix0,tx);
 402             fiy0             = _mm_add_ps(fiy0,ty);
 403             fiz0             = _mm_add_ps(fiz0,tz);
 404
 405             fjx2             = _mm_add_ps(fjx2,tx);
 406             fjy2             = _mm_add_ps(fjy2,ty);
 407             fjz2             = _mm_add_ps(fjz2,tz);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             r10              = _mm_mul_ps(rsq10,rinv10);
 414
 415             /* Calculate table index by multiplying r with table scale and truncate to integer */
 416             rt               = _mm_mul_ps(r10,vftabscale);
 417             vfitab           = _mm_cvttps_epi32(rt);
 418             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 419             vfitab           = _mm_slli_epi32(vfitab,2);
 420
 421             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 422             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 423             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 424             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 425             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 426             _MM_TRANSPOSE4_PS(Y,F,G,H);
 427             Heps             = _mm_mul_ps(vfeps,H);
 428             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 429             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 430             velec            = _mm_mul_ps(qq10,VV);
 431             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 432             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _mm_add_ps(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = _mm_mul_ps(fscal,dx10);
 441             ty               = _mm_mul_ps(fscal,dy10);
 442             tz               = _mm_mul_ps(fscal,dz10);
 443
 444             /* Update vectorial force */
 445             fix1             = _mm_add_ps(fix1,tx);
 446             fiy1             = _mm_add_ps(fiy1,ty);
 447             fiz1             = _mm_add_ps(fiz1,tz);
 448
 449             fjx0             = _mm_add_ps(fjx0,tx);
 450             fjy0             = _mm_add_ps(fjy0,ty);
 451             fjz0             = _mm_add_ps(fjz0,tz);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             r11              = _mm_mul_ps(rsq11,rinv11);
 458
 459             /* Calculate table index by multiplying r with table scale and truncate to integer */
 460             rt               = _mm_mul_ps(r11,vftabscale);
 461             vfitab           = _mm_cvttps_epi32(rt);
 462             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 463             vfitab           = _mm_slli_epi32(vfitab,2);
 464
 465             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 466             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 467             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 468             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 469             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 470             _MM_TRANSPOSE4_PS(Y,F,G,H);
 471             Heps             = _mm_mul_ps(vfeps,H);
 472             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 473             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 474             velec            = _mm_mul_ps(qq11,VV);
 475             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 476             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _mm_add_ps(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm_mul_ps(fscal,dx11);
 485             ty               = _mm_mul_ps(fscal,dy11);
 486             tz               = _mm_mul_ps(fscal,dz11);
 487
 488             /* Update vectorial force */
 489             fix1             = _mm_add_ps(fix1,tx);
 490             fiy1             = _mm_add_ps(fiy1,ty);
 491             fiz1             = _mm_add_ps(fiz1,tz);
 492
 493             fjx1             = _mm_add_ps(fjx1,tx);
 494             fjy1             = _mm_add_ps(fjy1,ty);
 495             fjz1             = _mm_add_ps(fjz1,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             r12              = _mm_mul_ps(rsq12,rinv12);
 502
 503             /* Calculate table index by multiplying r with table scale and truncate to integer */
 504             rt               = _mm_mul_ps(r12,vftabscale);
 505             vfitab           = _mm_cvttps_epi32(rt);
 506             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 507             vfitab           = _mm_slli_epi32(vfitab,2);
 508
 509             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 510             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 511             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 512             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 513             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 514             _MM_TRANSPOSE4_PS(Y,F,G,H);
 515             Heps             = _mm_mul_ps(vfeps,H);
 516             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 517             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 518             velec            = _mm_mul_ps(qq12,VV);
 519             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 520             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velecsum         = _mm_add_ps(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm_mul_ps(fscal,dx12);
 529             ty               = _mm_mul_ps(fscal,dy12);
 530             tz               = _mm_mul_ps(fscal,dz12);
 531
 532             /* Update vectorial force */
 533             fix1             = _mm_add_ps(fix1,tx);
 534             fiy1             = _mm_add_ps(fiy1,ty);
 535             fiz1             = _mm_add_ps(fiz1,tz);
 536
 537             fjx2             = _mm_add_ps(fjx2,tx);
 538             fjy2             = _mm_add_ps(fjy2,ty);
 539             fjz2             = _mm_add_ps(fjz2,tz);
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             r20              = _mm_mul_ps(rsq20,rinv20);
 546
 547             /* Calculate table index by multiplying r with table scale and truncate to integer */
 548             rt               = _mm_mul_ps(r20,vftabscale);
 549             vfitab           = _mm_cvttps_epi32(rt);
 550             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 551             vfitab           = _mm_slli_epi32(vfitab,2);
 552
 553             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 554             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 555             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 556             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 557             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 558             _MM_TRANSPOSE4_PS(Y,F,G,H);
 559             Heps             = _mm_mul_ps(vfeps,H);
 560             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 561             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 562             velec            = _mm_mul_ps(qq20,VV);
 563             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 564             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velecsum         = _mm_add_ps(velecsum,velec);
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm_mul_ps(fscal,dx20);
 573             ty               = _mm_mul_ps(fscal,dy20);
 574             tz               = _mm_mul_ps(fscal,dz20);
 575
 576             /* Update vectorial force */
 577             fix2             = _mm_add_ps(fix2,tx);
 578             fiy2             = _mm_add_ps(fiy2,ty);
 579             fiz2             = _mm_add_ps(fiz2,tz);
 580
 581             fjx0             = _mm_add_ps(fjx0,tx);
 582             fjy0             = _mm_add_ps(fjy0,ty);
 583             fjz0             = _mm_add_ps(fjz0,tz);
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             r21              = _mm_mul_ps(rsq21,rinv21);
 590
 591             /* Calculate table index by multiplying r with table scale and truncate to integer */
 592             rt               = _mm_mul_ps(r21,vftabscale);
 593             vfitab           = _mm_cvttps_epi32(rt);
 594             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 595             vfitab           = _mm_slli_epi32(vfitab,2);
 596
 597             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 598             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 599             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 600             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 601             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 602             _MM_TRANSPOSE4_PS(Y,F,G,H);
 603             Heps             = _mm_mul_ps(vfeps,H);
 604             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 605             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 606             velec            = _mm_mul_ps(qq21,VV);
 607             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 608             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
 609
 610             /* Update potential sum for this i atom from the interaction with this j atom. */
 611             velecsum         = _mm_add_ps(velecsum,velec);
 612
 613             fscal            = felec;
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = _mm_mul_ps(fscal,dx21);
 617             ty               = _mm_mul_ps(fscal,dy21);
 618             tz               = _mm_mul_ps(fscal,dz21);
 619
 620             /* Update vectorial force */
 621             fix2             = _mm_add_ps(fix2,tx);
 622             fiy2             = _mm_add_ps(fiy2,ty);
 623             fiz2             = _mm_add_ps(fiz2,tz);
 624
 625             fjx1             = _mm_add_ps(fjx1,tx);
 626             fjy1             = _mm_add_ps(fjy1,ty);
 627             fjz1             = _mm_add_ps(fjz1,tz);
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             r22              = _mm_mul_ps(rsq22,rinv22);
 634
 635             /* Calculate table index by multiplying r with table scale and truncate to integer */
 636             rt               = _mm_mul_ps(r22,vftabscale);
 637             vfitab           = _mm_cvttps_epi32(rt);
 638             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 639             vfitab           = _mm_slli_epi32(vfitab,2);
 640
 641             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 642             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 643             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 644             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 645             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 646             _MM_TRANSPOSE4_PS(Y,F,G,H);
 647             Heps             = _mm_mul_ps(vfeps,H);
 648             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 649             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 650             velec            = _mm_mul_ps(qq22,VV);
 651             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 652             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
 653
 654             /* Update potential sum for this i atom from the interaction with this j atom. */
 655             velecsum         = _mm_add_ps(velecsum,velec);
 656
 657             fscal            = felec;
 658
 659             /* Calculate temporary vectorial force */
 660             tx               = _mm_mul_ps(fscal,dx22);
 661             ty               = _mm_mul_ps(fscal,dy22);
 662             tz               = _mm_mul_ps(fscal,dz22);
 663
 664             /* Update vectorial force */
 665             fix2             = _mm_add_ps(fix2,tx);
 666             fiy2             = _mm_add_ps(fiy2,ty);
 667             fiz2             = _mm_add_ps(fiz2,tz);
 668
 669             fjx2             = _mm_add_ps(fjx2,tx);
 670             fjy2             = _mm_add_ps(fjy2,ty);
 671             fjz2             = _mm_add_ps(fjz2,tz);
 672
 673             fjptrA             = f+j_coord_offsetA;
 674             fjptrB             = f+j_coord_offsetB;
 675             fjptrC             = f+j_coord_offsetC;
 676             fjptrD             = f+j_coord_offsetD;
 677
 678             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 679                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 680
 681             /* Inner loop uses 387 flops */
 682         }
 683
 684         if(jidx<j_index_end)
 685         {
 686
 687             /* Get j neighbor index, and coordinate index */
 688             jnrlistA         = jjnr[jidx];
 689             jnrlistB         = jjnr[jidx+1];
 690             jnrlistC         = jjnr[jidx+2];
 691             jnrlistD         = jjnr[jidx+3];
 692             /* Sign of each element will be negative for non-real atoms.
 693              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 694              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 695              */
 696             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 697             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 698             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 699             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 700             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 701             j_coord_offsetA  = DIM*jnrA;
 702             j_coord_offsetB  = DIM*jnrB;
 703             j_coord_offsetC  = DIM*jnrC;
 704             j_coord_offsetD  = DIM*jnrD;
 705
 706             /* load j atom coordinates */
 707             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 708                                               x+j_coord_offsetC,x+j_coord_offsetD,
 709                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 710
 711             /* Calculate displacement vector */
 712             dx00             = _mm_sub_ps(ix0,jx0);
 713             dy00             = _mm_sub_ps(iy0,jy0);
 714             dz00             = _mm_sub_ps(iz0,jz0);
 715             dx01             = _mm_sub_ps(ix0,jx1);
 716             dy01             = _mm_sub_ps(iy0,jy1);
 717             dz01             = _mm_sub_ps(iz0,jz1);
 718             dx02             = _mm_sub_ps(ix0,jx2);
 719             dy02             = _mm_sub_ps(iy0,jy2);
 720             dz02             = _mm_sub_ps(iz0,jz2);
 721             dx10             = _mm_sub_ps(ix1,jx0);
 722             dy10             = _mm_sub_ps(iy1,jy0);
 723             dz10             = _mm_sub_ps(iz1,jz0);
 724             dx11             = _mm_sub_ps(ix1,jx1);
 725             dy11             = _mm_sub_ps(iy1,jy1);
 726             dz11             = _mm_sub_ps(iz1,jz1);
 727             dx12             = _mm_sub_ps(ix1,jx2);
 728             dy12             = _mm_sub_ps(iy1,jy2);
 729             dz12             = _mm_sub_ps(iz1,jz2);
 730             dx20             = _mm_sub_ps(ix2,jx0);
 731             dy20             = _mm_sub_ps(iy2,jy0);
 732             dz20             = _mm_sub_ps(iz2,jz0);
 733             dx21             = _mm_sub_ps(ix2,jx1);
 734             dy21             = _mm_sub_ps(iy2,jy1);
 735             dz21             = _mm_sub_ps(iz2,jz1);
 736             dx22             = _mm_sub_ps(ix2,jx2);
 737             dy22             = _mm_sub_ps(iy2,jy2);
 738             dz22             = _mm_sub_ps(iz2,jz2);
 739
 740             /* Calculate squared distance and things based on it */
 741             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 742             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 743             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 744             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 745             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 746             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 747             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 748             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 749             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 750
 751             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 752             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 753             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 754             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 755             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 756             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 757             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 758             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 759             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 760
 761             fjx0             = _mm_setzero_ps();
 762             fjy0             = _mm_setzero_ps();
 763             fjz0             = _mm_setzero_ps();
 764             fjx1             = _mm_setzero_ps();
 765             fjy1             = _mm_setzero_ps();
 766             fjz1             = _mm_setzero_ps();
 767             fjx2             = _mm_setzero_ps();
 768             fjy2             = _mm_setzero_ps();
 769             fjz2             = _mm_setzero_ps();
 770
 771             /**************************
 772              * CALCULATE INTERACTIONS *
 773              **************************/
 774
 775             r00              = _mm_mul_ps(rsq00,rinv00);
 776             r00              = _mm_andnot_ps(dummy_mask,r00);
 777
 778             /* Calculate table index by multiplying r with table scale and truncate to integer */
 779             rt               = _mm_mul_ps(r00,vftabscale);
 780             vfitab           = _mm_cvttps_epi32(rt);
 781             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 782             vfitab           = _mm_slli_epi32(vfitab,2);
 783
 784             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 785             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 786             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 787             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 788             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 789             _MM_TRANSPOSE4_PS(Y,F,G,H);
 790             Heps             = _mm_mul_ps(vfeps,H);
 791             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 792             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 793             velec            = _mm_mul_ps(qq00,VV);
 794             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 795             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
 796
 797             /* Update potential sum for this i atom from the interaction with this j atom. */
 798             velec            = _mm_andnot_ps(dummy_mask,velec);
 799             velecsum         = _mm_add_ps(velecsum,velec);
 800
 801             fscal            = felec;
 802
 803             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 804
 805             /* Calculate temporary vectorial force */
 806             tx               = _mm_mul_ps(fscal,dx00);
 807             ty               = _mm_mul_ps(fscal,dy00);
 808             tz               = _mm_mul_ps(fscal,dz00);
 809
 810             /* Update vectorial force */
 811             fix0             = _mm_add_ps(fix0,tx);
 812             fiy0             = _mm_add_ps(fiy0,ty);
 813             fiz0             = _mm_add_ps(fiz0,tz);
 814
 815             fjx0             = _mm_add_ps(fjx0,tx);
 816             fjy0             = _mm_add_ps(fjy0,ty);
 817             fjz0             = _mm_add_ps(fjz0,tz);
 818
 819             /**************************
 820              * CALCULATE INTERACTIONS *
 821              **************************/
 822
 823             r01              = _mm_mul_ps(rsq01,rinv01);
 824             r01              = _mm_andnot_ps(dummy_mask,r01);
 825
 826             /* Calculate table index by multiplying r with table scale and truncate to integer */
 827             rt               = _mm_mul_ps(r01,vftabscale);
 828             vfitab           = _mm_cvttps_epi32(rt);
 829             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 830             vfitab           = _mm_slli_epi32(vfitab,2);
 831
 832             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 833             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 834             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 835             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 836             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 837             _MM_TRANSPOSE4_PS(Y,F,G,H);
 838             Heps             = _mm_mul_ps(vfeps,H);
 839             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 840             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 841             velec            = _mm_mul_ps(qq01,VV);
 842             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 843             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
 844
 845             /* Update potential sum for this i atom from the interaction with this j atom. */
 846             velec            = _mm_andnot_ps(dummy_mask,velec);
 847             velecsum         = _mm_add_ps(velecsum,velec);
 848
 849             fscal            = felec;
 850
 851             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 852
 853             /* Calculate temporary vectorial force */
 854             tx               = _mm_mul_ps(fscal,dx01);
 855             ty               = _mm_mul_ps(fscal,dy01);
 856             tz               = _mm_mul_ps(fscal,dz01);
 857
 858             /* Update vectorial force */
 859             fix0             = _mm_add_ps(fix0,tx);
 860             fiy0             = _mm_add_ps(fiy0,ty);
 861             fiz0             = _mm_add_ps(fiz0,tz);
 862
 863             fjx1             = _mm_add_ps(fjx1,tx);
 864             fjy1             = _mm_add_ps(fjy1,ty);
 865             fjz1             = _mm_add_ps(fjz1,tz);
 866
 867             /**************************
 868              * CALCULATE INTERACTIONS *
 869              **************************/
 870
 871             r02              = _mm_mul_ps(rsq02,rinv02);
 872             r02              = _mm_andnot_ps(dummy_mask,r02);
 873
 874             /* Calculate table index by multiplying r with table scale and truncate to integer */
 875             rt               = _mm_mul_ps(r02,vftabscale);
 876             vfitab           = _mm_cvttps_epi32(rt);
 877             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 878             vfitab           = _mm_slli_epi32(vfitab,2);
 879
 880             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 881             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 882             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 883             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 884             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 885             _MM_TRANSPOSE4_PS(Y,F,G,H);
 886             Heps             = _mm_mul_ps(vfeps,H);
 887             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 888             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 889             velec            = _mm_mul_ps(qq02,VV);
 890             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 891             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _mm_andnot_ps(dummy_mask,velec);
 895             velecsum         = _mm_add_ps(velecsum,velec);
 896
 897             fscal            = felec;
 898
 899             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 900
 901             /* Calculate temporary vectorial force */
 902             tx               = _mm_mul_ps(fscal,dx02);
 903             ty               = _mm_mul_ps(fscal,dy02);
 904             tz               = _mm_mul_ps(fscal,dz02);
 905
 906             /* Update vectorial force */
 907             fix0             = _mm_add_ps(fix0,tx);
 908             fiy0             = _mm_add_ps(fiy0,ty);
 909             fiz0             = _mm_add_ps(fiz0,tz);
 910
 911             fjx2             = _mm_add_ps(fjx2,tx);
 912             fjy2             = _mm_add_ps(fjy2,ty);
 913             fjz2             = _mm_add_ps(fjz2,tz);
 914
 915             /**************************
 916              * CALCULATE INTERACTIONS *
 917              **************************/
 918
 919             r10              = _mm_mul_ps(rsq10,rinv10);
 920             r10              = _mm_andnot_ps(dummy_mask,r10);
 921
 922             /* Calculate table index by multiplying r with table scale and truncate to integer */
 923             rt               = _mm_mul_ps(r10,vftabscale);
 924             vfitab           = _mm_cvttps_epi32(rt);
 925             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 926             vfitab           = _mm_slli_epi32(vfitab,2);
 927
 928             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 929             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 930             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 931             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 932             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 933             _MM_TRANSPOSE4_PS(Y,F,G,H);
 934             Heps             = _mm_mul_ps(vfeps,H);
 935             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 936             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 937             velec            = _mm_mul_ps(qq10,VV);
 938             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 939             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
 940
 941             /* Update potential sum for this i atom from the interaction with this j atom. */
 942             velec            = _mm_andnot_ps(dummy_mask,velec);
 943             velecsum         = _mm_add_ps(velecsum,velec);
 944
 945             fscal            = felec;
 946
 947             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = _mm_mul_ps(fscal,dx10);
 951             ty               = _mm_mul_ps(fscal,dy10);
 952             tz               = _mm_mul_ps(fscal,dz10);
 953
 954             /* Update vectorial force */
 955             fix1             = _mm_add_ps(fix1,tx);
 956             fiy1             = _mm_add_ps(fiy1,ty);
 957             fiz1             = _mm_add_ps(fiz1,tz);
 958
 959             fjx0             = _mm_add_ps(fjx0,tx);
 960             fjy0             = _mm_add_ps(fjy0,ty);
 961             fjz0             = _mm_add_ps(fjz0,tz);
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             r11              = _mm_mul_ps(rsq11,rinv11);
 968             r11              = _mm_andnot_ps(dummy_mask,r11);
 969
 970             /* Calculate table index by multiplying r with table scale and truncate to integer */
 971             rt               = _mm_mul_ps(r11,vftabscale);
 972             vfitab           = _mm_cvttps_epi32(rt);
 973             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
 974             vfitab           = _mm_slli_epi32(vfitab,2);
 975
 976             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 977             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
 978             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
 979             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
 980             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
 981             _MM_TRANSPOSE4_PS(Y,F,G,H);
 982             Heps             = _mm_mul_ps(vfeps,H);
 983             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
 984             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
 985             velec            = _mm_mul_ps(qq11,VV);
 986             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
 987             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
 988
 989             /* Update potential sum for this i atom from the interaction with this j atom. */
 990             velec            = _mm_andnot_ps(dummy_mask,velec);
 991             velecsum         = _mm_add_ps(velecsum,velec);
 992
 993             fscal            = felec;
 994
 995             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 996
 997             /* Calculate temporary vectorial force */
 998             tx               = _mm_mul_ps(fscal,dx11);
 999             ty               = _mm_mul_ps(fscal,dy11);
1000             tz               = _mm_mul_ps(fscal,dz11);
1001
1002             /* Update vectorial force */
1003             fix1             = _mm_add_ps(fix1,tx);
1004             fiy1             = _mm_add_ps(fiy1,ty);
1005             fiz1             = _mm_add_ps(fiz1,tz);
1006
1007             fjx1             = _mm_add_ps(fjx1,tx);
1008             fjy1             = _mm_add_ps(fjy1,ty);
1009             fjz1             = _mm_add_ps(fjz1,tz);
1010
1011             /**************************
1012              * CALCULATE INTERACTIONS *
1013              **************************/
1014
1015             r12              = _mm_mul_ps(rsq12,rinv12);
1016             r12              = _mm_andnot_ps(dummy_mask,r12);
1017
1018             /* Calculate table index by multiplying r with table scale and truncate to integer */
1019             rt               = _mm_mul_ps(r12,vftabscale);
1020             vfitab           = _mm_cvttps_epi32(rt);
1021             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1022             vfitab           = _mm_slli_epi32(vfitab,2);
1023
1024             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1025             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1026             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1027             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1028             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1029             _MM_TRANSPOSE4_PS(Y,F,G,H);
1030             Heps             = _mm_mul_ps(vfeps,H);
1031             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1032             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1033             velec            = _mm_mul_ps(qq12,VV);
1034             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1035             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1036
1037             /* Update potential sum for this i atom from the interaction with this j atom. */
1038             velec            = _mm_andnot_ps(dummy_mask,velec);
1039             velecsum         = _mm_add_ps(velecsum,velec);
1040
1041             fscal            = felec;
1042
1043             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1044
1045             /* Calculate temporary vectorial force */
1046             tx               = _mm_mul_ps(fscal,dx12);
1047             ty               = _mm_mul_ps(fscal,dy12);
1048             tz               = _mm_mul_ps(fscal,dz12);
1049
1050             /* Update vectorial force */
1051             fix1             = _mm_add_ps(fix1,tx);
1052             fiy1             = _mm_add_ps(fiy1,ty);
1053             fiz1             = _mm_add_ps(fiz1,tz);
1054
1055             fjx2             = _mm_add_ps(fjx2,tx);
1056             fjy2             = _mm_add_ps(fjy2,ty);
1057             fjz2             = _mm_add_ps(fjz2,tz);
1058
1059             /**************************
1060              * CALCULATE INTERACTIONS *
1061              **************************/
1062
1063             r20              = _mm_mul_ps(rsq20,rinv20);
1064             r20              = _mm_andnot_ps(dummy_mask,r20);
1065
1066             /* Calculate table index by multiplying r with table scale and truncate to integer */
1067             rt               = _mm_mul_ps(r20,vftabscale);
1068             vfitab           = _mm_cvttps_epi32(rt);
1069             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1070             vfitab           = _mm_slli_epi32(vfitab,2);
1071
1072             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1073             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1074             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1075             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1076             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1077             _MM_TRANSPOSE4_PS(Y,F,G,H);
1078             Heps             = _mm_mul_ps(vfeps,H);
1079             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1080             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1081             velec            = _mm_mul_ps(qq20,VV);
1082             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1083             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1084
1085             /* Update potential sum for this i atom from the interaction with this j atom. */
1086             velec            = _mm_andnot_ps(dummy_mask,velec);
1087             velecsum         = _mm_add_ps(velecsum,velec);
1088
1089             fscal            = felec;
1090
1091             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1092
1093             /* Calculate temporary vectorial force */
1094             tx               = _mm_mul_ps(fscal,dx20);
1095             ty               = _mm_mul_ps(fscal,dy20);
1096             tz               = _mm_mul_ps(fscal,dz20);
1097
1098             /* Update vectorial force */
1099             fix2             = _mm_add_ps(fix2,tx);
1100             fiy2             = _mm_add_ps(fiy2,ty);
1101             fiz2             = _mm_add_ps(fiz2,tz);
1102
1103             fjx0             = _mm_add_ps(fjx0,tx);
1104             fjy0             = _mm_add_ps(fjy0,ty);
1105             fjz0             = _mm_add_ps(fjz0,tz);
1106
1107             /**************************
1108              * CALCULATE INTERACTIONS *
1109              **************************/
1110
1111             r21              = _mm_mul_ps(rsq21,rinv21);
1112             r21              = _mm_andnot_ps(dummy_mask,r21);
1113
1114             /* Calculate table index by multiplying r with table scale and truncate to integer */
1115             rt               = _mm_mul_ps(r21,vftabscale);
1116             vfitab           = _mm_cvttps_epi32(rt);
1117             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1118             vfitab           = _mm_slli_epi32(vfitab,2);
1119
1120             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1121             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1122             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1123             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1124             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1125             _MM_TRANSPOSE4_PS(Y,F,G,H);
1126             Heps             = _mm_mul_ps(vfeps,H);
1127             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1128             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1129             velec            = _mm_mul_ps(qq21,VV);
1130             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1131             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1132
1133             /* Update potential sum for this i atom from the interaction with this j atom. */
1134             velec            = _mm_andnot_ps(dummy_mask,velec);
1135             velecsum         = _mm_add_ps(velecsum,velec);
1136
1137             fscal            = felec;
1138
1139             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1140
1141             /* Calculate temporary vectorial force */
1142             tx               = _mm_mul_ps(fscal,dx21);
1143             ty               = _mm_mul_ps(fscal,dy21);
1144             tz               = _mm_mul_ps(fscal,dz21);
1145
1146             /* Update vectorial force */
1147             fix2             = _mm_add_ps(fix2,tx);
1148             fiy2             = _mm_add_ps(fiy2,ty);
1149             fiz2             = _mm_add_ps(fiz2,tz);
1150
1151             fjx1             = _mm_add_ps(fjx1,tx);
1152             fjy1             = _mm_add_ps(fjy1,ty);
1153             fjz1             = _mm_add_ps(fjz1,tz);
1154
1155             /**************************
1156              * CALCULATE INTERACTIONS *
1157              **************************/
1158
1159             r22              = _mm_mul_ps(rsq22,rinv22);
1160             r22              = _mm_andnot_ps(dummy_mask,r22);
1161
1162             /* Calculate table index by multiplying r with table scale and truncate to integer */
1163             rt               = _mm_mul_ps(r22,vftabscale);
1164             vfitab           = _mm_cvttps_epi32(rt);
1165             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1166             vfitab           = _mm_slli_epi32(vfitab,2);
1167
1168             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1169             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1170             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1171             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1172             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1173             _MM_TRANSPOSE4_PS(Y,F,G,H);
1174             Heps             = _mm_mul_ps(vfeps,H);
1175             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1176             VV               = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
1177             velec            = _mm_mul_ps(qq22,VV);
1178             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1179             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1180
1181             /* Update potential sum for this i atom from the interaction with this j atom. */
1182             velec            = _mm_andnot_ps(dummy_mask,velec);
1183             velecsum         = _mm_add_ps(velecsum,velec);
1184
1185             fscal            = felec;
1186
1187             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1188
1189             /* Calculate temporary vectorial force */
1190             tx               = _mm_mul_ps(fscal,dx22);
1191             ty               = _mm_mul_ps(fscal,dy22);
1192             tz               = _mm_mul_ps(fscal,dz22);
1193
1194             /* Update vectorial force */
1195             fix2             = _mm_add_ps(fix2,tx);
1196             fiy2             = _mm_add_ps(fiy2,ty);
1197             fiz2             = _mm_add_ps(fiz2,tz);
1198
1199             fjx2             = _mm_add_ps(fjx2,tx);
1200             fjy2             = _mm_add_ps(fjy2,ty);
1201             fjz2             = _mm_add_ps(fjz2,tz);
1202
1203             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1204             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1205             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1206             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1207
1208             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1209                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1210
1211             /* Inner loop uses 396 flops */
1212         }
1213
1214         /* End of innermost loop */
1215
1216         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1217                                               f+i_coord_offset,fshift+i_shift_offset);
1218
1219         ggid                        = gid[iidx];
1220         /* Update potential energies */
1221         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1222
1223         /* Increment number of inner iterations */
1224         inneriter                  += j_index_end - j_index_start;
1225
1226         /* Outer loop uses 19 flops */
1227     }
1228
1229     /* Increment number of outer iterations */
1230     outeriter        += nri;
1231
1232     /* Update outer/inner flops */
1233
1234     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*396);
1235 }
1236 /*
1237  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_sse2_single
1238  * Electrostatics interaction: CubicSplineTable
1239  * VdW interaction:            None
1240  * Geometry:                   Water3-Water3
1241  * Calculate force/pot:        Force
1242  */
1243 void
1244 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_sse2_single
1245                     (t_nblist                    * gmx_restrict       nlist,
1246                      rvec                        * gmx_restrict          xx,
1247                      rvec                        * gmx_restrict          ff,
1248                      t_forcerec                  * gmx_restrict          fr,
1249                      t_mdatoms                   * gmx_restrict     mdatoms,
1250                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1251                      t_nrnb                      * gmx_restrict        nrnb)
1252 {
1253     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1254      * just 0 for non-waters.
1255      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1256      * jnr indices corresponding to data put in the four positions in the SIMD register.
1257      */
1258     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1259     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1260     int              jnrA,jnrB,jnrC,jnrD;
1261     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1262     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1263     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1264     real             rcutoff_scalar;
1265     real             *shiftvec,*fshift,*x,*f;
1266     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1267     real             scratch[4*DIM];
1268     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1269     int              vdwioffset0;
1270     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1271     int              vdwioffset1;
1272     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1273     int              vdwioffset2;
1274     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1275     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1276     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1277     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1278     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1279     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1280     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1281     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1282     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1283     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1284     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1285     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1286     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1287     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1288     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1289     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1290     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1291     real             *charge;
1292     __m128i          vfitab;
1293     __m128i          ifour       = _mm_set1_epi32(4);
1294     __m128           rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1295     real             *vftab;
1296     __m128           dummy_mask,cutoff_mask;
1297     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1298     __m128           one     = _mm_set1_ps(1.0);
1299     __m128           two     = _mm_set1_ps(2.0);
1300     x                = xx[0];
1301     f                = ff[0];
1302
1303     nri              = nlist->nri;
1304     iinr             = nlist->iinr;
1305     jindex           = nlist->jindex;
1306     jjnr             = nlist->jjnr;
1307     shiftidx         = nlist->shift;
1308     gid              = nlist->gid;
1309     shiftvec         = fr->shift_vec[0];
1310     fshift           = fr->fshift[0];
1311     facel            = _mm_set1_ps(fr->epsfac);
1312     charge           = mdatoms->chargeA;
1313
1314     vftab            = kernel_data->table_elec->data;
1315     vftabscale       = _mm_set1_ps(kernel_data->table_elec->scale);
1316
1317     /* Setup water-specific parameters */
1318     inr              = nlist->iinr[0];
1319     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1320     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1321     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1322
1323     jq0              = _mm_set1_ps(charge[inr+0]);
1324     jq1              = _mm_set1_ps(charge[inr+1]);
1325     jq2              = _mm_set1_ps(charge[inr+2]);
1326     qq00             = _mm_mul_ps(iq0,jq0);
1327     qq01             = _mm_mul_ps(iq0,jq1);
1328     qq02             = _mm_mul_ps(iq0,jq2);
1329     qq10             = _mm_mul_ps(iq1,jq0);
1330     qq11             = _mm_mul_ps(iq1,jq1);
1331     qq12             = _mm_mul_ps(iq1,jq2);
1332     qq20             = _mm_mul_ps(iq2,jq0);
1333     qq21             = _mm_mul_ps(iq2,jq1);
1334     qq22             = _mm_mul_ps(iq2,jq2);
1335
1336     /* Avoid stupid compiler warnings */
1337     jnrA = jnrB = jnrC = jnrD = 0;
1338     j_coord_offsetA = 0;
1339     j_coord_offsetB = 0;
1340     j_coord_offsetC = 0;
1341     j_coord_offsetD = 0;
1342
1343     outeriter        = 0;
1344     inneriter        = 0;
1345
1346     for(iidx=0;iidx<4*DIM;iidx++)
1347     {
1348         scratch[iidx] = 0.0;
1349     }
1350
1351     /* Start outer loop over neighborlists */
1352     for(iidx=0; iidx<nri; iidx++)
1353     {
1354         /* Load shift vector for this list */
1355         i_shift_offset   = DIM*shiftidx[iidx];
1356
1357         /* Load limits for loop over neighbors */
1358         j_index_start    = jindex[iidx];
1359         j_index_end      = jindex[iidx+1];
1360
1361         /* Get outer coordinate index */
1362         inr              = iinr[iidx];
1363         i_coord_offset   = DIM*inr;
1364
1365         /* Load i particle coords and add shift vector */
1366         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1367                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1368
1369         fix0             = _mm_setzero_ps();
1370         fiy0             = _mm_setzero_ps();
1371         fiz0             = _mm_setzero_ps();
1372         fix1             = _mm_setzero_ps();
1373         fiy1             = _mm_setzero_ps();
1374         fiz1             = _mm_setzero_ps();
1375         fix2             = _mm_setzero_ps();
1376         fiy2             = _mm_setzero_ps();
1377         fiz2             = _mm_setzero_ps();
1378
1379         /* Start inner kernel loop */
1380         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1381         {
1382
1383             /* Get j neighbor index, and coordinate index */
1384             jnrA             = jjnr[jidx];
1385             jnrB             = jjnr[jidx+1];
1386             jnrC             = jjnr[jidx+2];
1387             jnrD             = jjnr[jidx+3];
1388             j_coord_offsetA  = DIM*jnrA;
1389             j_coord_offsetB  = DIM*jnrB;
1390             j_coord_offsetC  = DIM*jnrC;
1391             j_coord_offsetD  = DIM*jnrD;
1392
1393             /* load j atom coordinates */
1394             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1395                                               x+j_coord_offsetC,x+j_coord_offsetD,
1396                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1397
1398             /* Calculate displacement vector */
1399             dx00             = _mm_sub_ps(ix0,jx0);
1400             dy00             = _mm_sub_ps(iy0,jy0);
1401             dz00             = _mm_sub_ps(iz0,jz0);
1402             dx01             = _mm_sub_ps(ix0,jx1);
1403             dy01             = _mm_sub_ps(iy0,jy1);
1404             dz01             = _mm_sub_ps(iz0,jz1);
1405             dx02             = _mm_sub_ps(ix0,jx2);
1406             dy02             = _mm_sub_ps(iy0,jy2);
1407             dz02             = _mm_sub_ps(iz0,jz2);
1408             dx10             = _mm_sub_ps(ix1,jx0);
1409             dy10             = _mm_sub_ps(iy1,jy0);
1410             dz10             = _mm_sub_ps(iz1,jz0);
1411             dx11             = _mm_sub_ps(ix1,jx1);
1412             dy11             = _mm_sub_ps(iy1,jy1);
1413             dz11             = _mm_sub_ps(iz1,jz1);
1414             dx12             = _mm_sub_ps(ix1,jx2);
1415             dy12             = _mm_sub_ps(iy1,jy2);
1416             dz12             = _mm_sub_ps(iz1,jz2);
1417             dx20             = _mm_sub_ps(ix2,jx0);
1418             dy20             = _mm_sub_ps(iy2,jy0);
1419             dz20             = _mm_sub_ps(iz2,jz0);
1420             dx21             = _mm_sub_ps(ix2,jx1);
1421             dy21             = _mm_sub_ps(iy2,jy1);
1422             dz21             = _mm_sub_ps(iz2,jz1);
1423             dx22             = _mm_sub_ps(ix2,jx2);
1424             dy22             = _mm_sub_ps(iy2,jy2);
1425             dz22             = _mm_sub_ps(iz2,jz2);
1426
1427             /* Calculate squared distance and things based on it */
1428             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1429             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1430             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1431             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1432             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1433             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1434             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1435             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1436             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1437
1438             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1439             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1440             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1441             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1442             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1443             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1444             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1445             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1446             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1447
1448             fjx0             = _mm_setzero_ps();
1449             fjy0             = _mm_setzero_ps();
1450             fjz0             = _mm_setzero_ps();
1451             fjx1             = _mm_setzero_ps();
1452             fjy1             = _mm_setzero_ps();
1453             fjz1             = _mm_setzero_ps();
1454             fjx2             = _mm_setzero_ps();
1455             fjy2             = _mm_setzero_ps();
1456             fjz2             = _mm_setzero_ps();
1457
1458             /**************************
1459              * CALCULATE INTERACTIONS *
1460              **************************/
1461
1462             r00              = _mm_mul_ps(rsq00,rinv00);
1463
1464             /* Calculate table index by multiplying r with table scale and truncate to integer */
1465             rt               = _mm_mul_ps(r00,vftabscale);
1466             vfitab           = _mm_cvttps_epi32(rt);
1467             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1468             vfitab           = _mm_slli_epi32(vfitab,2);
1469
1470             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1471             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1472             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1473             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1474             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1475             _MM_TRANSPOSE4_PS(Y,F,G,H);
1476             Heps             = _mm_mul_ps(vfeps,H);
1477             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1478             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1479             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1480
1481             fscal            = felec;
1482
1483             /* Calculate temporary vectorial force */
1484             tx               = _mm_mul_ps(fscal,dx00);
1485             ty               = _mm_mul_ps(fscal,dy00);
1486             tz               = _mm_mul_ps(fscal,dz00);
1487
1488             /* Update vectorial force */
1489             fix0             = _mm_add_ps(fix0,tx);
1490             fiy0             = _mm_add_ps(fiy0,ty);
1491             fiz0             = _mm_add_ps(fiz0,tz);
1492
1493             fjx0             = _mm_add_ps(fjx0,tx);
1494             fjy0             = _mm_add_ps(fjy0,ty);
1495             fjz0             = _mm_add_ps(fjz0,tz);
1496
1497             /**************************
1498              * CALCULATE INTERACTIONS *
1499              **************************/
1500
1501             r01              = _mm_mul_ps(rsq01,rinv01);
1502
1503             /* Calculate table index by multiplying r with table scale and truncate to integer */
1504             rt               = _mm_mul_ps(r01,vftabscale);
1505             vfitab           = _mm_cvttps_epi32(rt);
1506             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1507             vfitab           = _mm_slli_epi32(vfitab,2);
1508
1509             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1510             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1511             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1512             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1513             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1514             _MM_TRANSPOSE4_PS(Y,F,G,H);
1515             Heps             = _mm_mul_ps(vfeps,H);
1516             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1517             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1518             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1519
1520             fscal            = felec;
1521
1522             /* Calculate temporary vectorial force */
1523             tx               = _mm_mul_ps(fscal,dx01);
1524             ty               = _mm_mul_ps(fscal,dy01);
1525             tz               = _mm_mul_ps(fscal,dz01);
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             fjx1             = _mm_add_ps(fjx1,tx);
1533             fjy1             = _mm_add_ps(fjy1,ty);
1534             fjz1             = _mm_add_ps(fjz1,tz);
1535
1536             /**************************
1537              * CALCULATE INTERACTIONS *
1538              **************************/
1539
1540             r02              = _mm_mul_ps(rsq02,rinv02);
1541
1542             /* Calculate table index by multiplying r with table scale and truncate to integer */
1543             rt               = _mm_mul_ps(r02,vftabscale);
1544             vfitab           = _mm_cvttps_epi32(rt);
1545             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1546             vfitab           = _mm_slli_epi32(vfitab,2);
1547
1548             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1549             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1550             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1551             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1552             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1553             _MM_TRANSPOSE4_PS(Y,F,G,H);
1554             Heps             = _mm_mul_ps(vfeps,H);
1555             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1556             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1557             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
1558
1559             fscal            = felec;
1560
1561             /* Calculate temporary vectorial force */
1562             tx               = _mm_mul_ps(fscal,dx02);
1563             ty               = _mm_mul_ps(fscal,dy02);
1564             tz               = _mm_mul_ps(fscal,dz02);
1565
1566             /* Update vectorial force */
1567             fix0             = _mm_add_ps(fix0,tx);
1568             fiy0             = _mm_add_ps(fiy0,ty);
1569             fiz0             = _mm_add_ps(fiz0,tz);
1570
1571             fjx2             = _mm_add_ps(fjx2,tx);
1572             fjy2             = _mm_add_ps(fjy2,ty);
1573             fjz2             = _mm_add_ps(fjz2,tz);
1574
1575             /**************************
1576              * CALCULATE INTERACTIONS *
1577              **************************/
1578
1579             r10              = _mm_mul_ps(rsq10,rinv10);
1580
1581             /* Calculate table index by multiplying r with table scale and truncate to integer */
1582             rt               = _mm_mul_ps(r10,vftabscale);
1583             vfitab           = _mm_cvttps_epi32(rt);
1584             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1585             vfitab           = _mm_slli_epi32(vfitab,2);
1586
1587             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1588             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1589             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1590             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1591             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1592             _MM_TRANSPOSE4_PS(Y,F,G,H);
1593             Heps             = _mm_mul_ps(vfeps,H);
1594             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1595             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1596             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
1597
1598             fscal            = felec;
1599
1600             /* Calculate temporary vectorial force */
1601             tx               = _mm_mul_ps(fscal,dx10);
1602             ty               = _mm_mul_ps(fscal,dy10);
1603             tz               = _mm_mul_ps(fscal,dz10);
1604
1605             /* Update vectorial force */
1606             fix1             = _mm_add_ps(fix1,tx);
1607             fiy1             = _mm_add_ps(fiy1,ty);
1608             fiz1             = _mm_add_ps(fiz1,tz);
1609
1610             fjx0             = _mm_add_ps(fjx0,tx);
1611             fjy0             = _mm_add_ps(fjy0,ty);
1612             fjz0             = _mm_add_ps(fjz0,tz);
1613
1614             /**************************
1615              * CALCULATE INTERACTIONS *
1616              **************************/
1617
1618             r11              = _mm_mul_ps(rsq11,rinv11);
1619
1620             /* Calculate table index by multiplying r with table scale and truncate to integer */
1621             rt               = _mm_mul_ps(r11,vftabscale);
1622             vfitab           = _mm_cvttps_epi32(rt);
1623             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1624             vfitab           = _mm_slli_epi32(vfitab,2);
1625
1626             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1627             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1628             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1629             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1630             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1631             _MM_TRANSPOSE4_PS(Y,F,G,H);
1632             Heps             = _mm_mul_ps(vfeps,H);
1633             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1634             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1635             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
1636
1637             fscal            = felec;
1638
1639             /* Calculate temporary vectorial force */
1640             tx               = _mm_mul_ps(fscal,dx11);
1641             ty               = _mm_mul_ps(fscal,dy11);
1642             tz               = _mm_mul_ps(fscal,dz11);
1643
1644             /* Update vectorial force */
1645             fix1             = _mm_add_ps(fix1,tx);
1646             fiy1             = _mm_add_ps(fiy1,ty);
1647             fiz1             = _mm_add_ps(fiz1,tz);
1648
1649             fjx1             = _mm_add_ps(fjx1,tx);
1650             fjy1             = _mm_add_ps(fjy1,ty);
1651             fjz1             = _mm_add_ps(fjz1,tz);
1652
1653             /**************************
1654              * CALCULATE INTERACTIONS *
1655              **************************/
1656
1657             r12              = _mm_mul_ps(rsq12,rinv12);
1658
1659             /* Calculate table index by multiplying r with table scale and truncate to integer */
1660             rt               = _mm_mul_ps(r12,vftabscale);
1661             vfitab           = _mm_cvttps_epi32(rt);
1662             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1663             vfitab           = _mm_slli_epi32(vfitab,2);
1664
1665             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1666             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1667             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1668             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1669             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1670             _MM_TRANSPOSE4_PS(Y,F,G,H);
1671             Heps             = _mm_mul_ps(vfeps,H);
1672             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1673             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1674             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
1675
1676             fscal            = felec;
1677
1678             /* Calculate temporary vectorial force */
1679             tx               = _mm_mul_ps(fscal,dx12);
1680             ty               = _mm_mul_ps(fscal,dy12);
1681             tz               = _mm_mul_ps(fscal,dz12);
1682
1683             /* Update vectorial force */
1684             fix1             = _mm_add_ps(fix1,tx);
1685             fiy1             = _mm_add_ps(fiy1,ty);
1686             fiz1             = _mm_add_ps(fiz1,tz);
1687
1688             fjx2             = _mm_add_ps(fjx2,tx);
1689             fjy2             = _mm_add_ps(fjy2,ty);
1690             fjz2             = _mm_add_ps(fjz2,tz);
1691
1692             /**************************
1693              * CALCULATE INTERACTIONS *
1694              **************************/
1695
1696             r20              = _mm_mul_ps(rsq20,rinv20);
1697
1698             /* Calculate table index by multiplying r with table scale and truncate to integer */
1699             rt               = _mm_mul_ps(r20,vftabscale);
1700             vfitab           = _mm_cvttps_epi32(rt);
1701             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1702             vfitab           = _mm_slli_epi32(vfitab,2);
1703
1704             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1705             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1706             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1707             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1708             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1709             _MM_TRANSPOSE4_PS(Y,F,G,H);
1710             Heps             = _mm_mul_ps(vfeps,H);
1711             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1712             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1713             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
1714
1715             fscal            = felec;
1716
1717             /* Calculate temporary vectorial force */
1718             tx               = _mm_mul_ps(fscal,dx20);
1719             ty               = _mm_mul_ps(fscal,dy20);
1720             tz               = _mm_mul_ps(fscal,dz20);
1721
1722             /* Update vectorial force */
1723             fix2             = _mm_add_ps(fix2,tx);
1724             fiy2             = _mm_add_ps(fiy2,ty);
1725             fiz2             = _mm_add_ps(fiz2,tz);
1726
1727             fjx0             = _mm_add_ps(fjx0,tx);
1728             fjy0             = _mm_add_ps(fjy0,ty);
1729             fjz0             = _mm_add_ps(fjz0,tz);
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             r21              = _mm_mul_ps(rsq21,rinv21);
1736
1737             /* Calculate table index by multiplying r with table scale and truncate to integer */
1738             rt               = _mm_mul_ps(r21,vftabscale);
1739             vfitab           = _mm_cvttps_epi32(rt);
1740             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1741             vfitab           = _mm_slli_epi32(vfitab,2);
1742
1743             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1744             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1745             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1746             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1747             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1748             _MM_TRANSPOSE4_PS(Y,F,G,H);
1749             Heps             = _mm_mul_ps(vfeps,H);
1750             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1751             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1752             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
1753
1754             fscal            = felec;
1755
1756             /* Calculate temporary vectorial force */
1757             tx               = _mm_mul_ps(fscal,dx21);
1758             ty               = _mm_mul_ps(fscal,dy21);
1759             tz               = _mm_mul_ps(fscal,dz21);
1760
1761             /* Update vectorial force */
1762             fix2             = _mm_add_ps(fix2,tx);
1763             fiy2             = _mm_add_ps(fiy2,ty);
1764             fiz2             = _mm_add_ps(fiz2,tz);
1765
1766             fjx1             = _mm_add_ps(fjx1,tx);
1767             fjy1             = _mm_add_ps(fjy1,ty);
1768             fjz1             = _mm_add_ps(fjz1,tz);
1769
1770             /**************************
1771              * CALCULATE INTERACTIONS *
1772              **************************/
1773
1774             r22              = _mm_mul_ps(rsq22,rinv22);
1775
1776             /* Calculate table index by multiplying r with table scale and truncate to integer */
1777             rt               = _mm_mul_ps(r22,vftabscale);
1778             vfitab           = _mm_cvttps_epi32(rt);
1779             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1780             vfitab           = _mm_slli_epi32(vfitab,2);
1781
1782             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1783             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1784             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1785             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1786             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1787             _MM_TRANSPOSE4_PS(Y,F,G,H);
1788             Heps             = _mm_mul_ps(vfeps,H);
1789             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1790             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1791             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
1792
1793             fscal            = felec;
1794
1795             /* Calculate temporary vectorial force */
1796             tx               = _mm_mul_ps(fscal,dx22);
1797             ty               = _mm_mul_ps(fscal,dy22);
1798             tz               = _mm_mul_ps(fscal,dz22);
1799
1800             /* Update vectorial force */
1801             fix2             = _mm_add_ps(fix2,tx);
1802             fiy2             = _mm_add_ps(fiy2,ty);
1803             fiz2             = _mm_add_ps(fiz2,tz);
1804
1805             fjx2             = _mm_add_ps(fjx2,tx);
1806             fjy2             = _mm_add_ps(fjy2,ty);
1807             fjz2             = _mm_add_ps(fjz2,tz);
1808
1809             fjptrA             = f+j_coord_offsetA;
1810             fjptrB             = f+j_coord_offsetB;
1811             fjptrC             = f+j_coord_offsetC;
1812             fjptrD             = f+j_coord_offsetD;
1813
1814             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1815                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1816
1817             /* Inner loop uses 351 flops */
1818         }
1819
1820         if(jidx<j_index_end)
1821         {
1822
1823             /* Get j neighbor index, and coordinate index */
1824             jnrlistA         = jjnr[jidx];
1825             jnrlistB         = jjnr[jidx+1];
1826             jnrlistC         = jjnr[jidx+2];
1827             jnrlistD         = jjnr[jidx+3];
1828             /* Sign of each element will be negative for non-real atoms.
1829              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1830              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1831              */
1832             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1833             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1834             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1835             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1836             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1837             j_coord_offsetA  = DIM*jnrA;
1838             j_coord_offsetB  = DIM*jnrB;
1839             j_coord_offsetC  = DIM*jnrC;
1840             j_coord_offsetD  = DIM*jnrD;
1841
1842             /* load j atom coordinates */
1843             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1844                                               x+j_coord_offsetC,x+j_coord_offsetD,
1845                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1846
1847             /* Calculate displacement vector */
1848             dx00             = _mm_sub_ps(ix0,jx0);
1849             dy00             = _mm_sub_ps(iy0,jy0);
1850             dz00             = _mm_sub_ps(iz0,jz0);
1851             dx01             = _mm_sub_ps(ix0,jx1);
1852             dy01             = _mm_sub_ps(iy0,jy1);
1853             dz01             = _mm_sub_ps(iz0,jz1);
1854             dx02             = _mm_sub_ps(ix0,jx2);
1855             dy02             = _mm_sub_ps(iy0,jy2);
1856             dz02             = _mm_sub_ps(iz0,jz2);
1857             dx10             = _mm_sub_ps(ix1,jx0);
1858             dy10             = _mm_sub_ps(iy1,jy0);
1859             dz10             = _mm_sub_ps(iz1,jz0);
1860             dx11             = _mm_sub_ps(ix1,jx1);
1861             dy11             = _mm_sub_ps(iy1,jy1);
1862             dz11             = _mm_sub_ps(iz1,jz1);
1863             dx12             = _mm_sub_ps(ix1,jx2);
1864             dy12             = _mm_sub_ps(iy1,jy2);
1865             dz12             = _mm_sub_ps(iz1,jz2);
1866             dx20             = _mm_sub_ps(ix2,jx0);
1867             dy20             = _mm_sub_ps(iy2,jy0);
1868             dz20             = _mm_sub_ps(iz2,jz0);
1869             dx21             = _mm_sub_ps(ix2,jx1);
1870             dy21             = _mm_sub_ps(iy2,jy1);
1871             dz21             = _mm_sub_ps(iz2,jz1);
1872             dx22             = _mm_sub_ps(ix2,jx2);
1873             dy22             = _mm_sub_ps(iy2,jy2);
1874             dz22             = _mm_sub_ps(iz2,jz2);
1875
1876             /* Calculate squared distance and things based on it */
1877             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1878             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1879             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1880             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1881             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1882             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1883             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1884             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1885             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1886
1887             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1888             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1889             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1890             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1891             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1892             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1893             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1894             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1895             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1896
1897             fjx0             = _mm_setzero_ps();
1898             fjy0             = _mm_setzero_ps();
1899             fjz0             = _mm_setzero_ps();
1900             fjx1             = _mm_setzero_ps();
1901             fjy1             = _mm_setzero_ps();
1902             fjz1             = _mm_setzero_ps();
1903             fjx2             = _mm_setzero_ps();
1904             fjy2             = _mm_setzero_ps();
1905             fjz2             = _mm_setzero_ps();
1906
1907             /**************************
1908              * CALCULATE INTERACTIONS *
1909              **************************/
1910
1911             r00              = _mm_mul_ps(rsq00,rinv00);
1912             r00              = _mm_andnot_ps(dummy_mask,r00);
1913
1914             /* Calculate table index by multiplying r with table scale and truncate to integer */
1915             rt               = _mm_mul_ps(r00,vftabscale);
1916             vfitab           = _mm_cvttps_epi32(rt);
1917             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1918             vfitab           = _mm_slli_epi32(vfitab,2);
1919
1920             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1921             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1922             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1923             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1924             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1925             _MM_TRANSPOSE4_PS(Y,F,G,H);
1926             Heps             = _mm_mul_ps(vfeps,H);
1927             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1928             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1929             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq00,FF),_mm_mul_ps(vftabscale,rinv00)));
1930
1931             fscal            = felec;
1932
1933             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1934
1935             /* Calculate temporary vectorial force */
1936             tx               = _mm_mul_ps(fscal,dx00);
1937             ty               = _mm_mul_ps(fscal,dy00);
1938             tz               = _mm_mul_ps(fscal,dz00);
1939
1940             /* Update vectorial force */
1941             fix0             = _mm_add_ps(fix0,tx);
1942             fiy0             = _mm_add_ps(fiy0,ty);
1943             fiz0             = _mm_add_ps(fiz0,tz);
1944
1945             fjx0             = _mm_add_ps(fjx0,tx);
1946             fjy0             = _mm_add_ps(fjy0,ty);
1947             fjz0             = _mm_add_ps(fjz0,tz);
1948
1949             /**************************
1950              * CALCULATE INTERACTIONS *
1951              **************************/
1952
1953             r01              = _mm_mul_ps(rsq01,rinv01);
1954             r01              = _mm_andnot_ps(dummy_mask,r01);
1955
1956             /* Calculate table index by multiplying r with table scale and truncate to integer */
1957             rt               = _mm_mul_ps(r01,vftabscale);
1958             vfitab           = _mm_cvttps_epi32(rt);
1959             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
1960             vfitab           = _mm_slli_epi32(vfitab,2);
1961
1962             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1963             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1964             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1965             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1966             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1967             _MM_TRANSPOSE4_PS(Y,F,G,H);
1968             Heps             = _mm_mul_ps(vfeps,H);
1969             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1970             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1971             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq01,FF),_mm_mul_ps(vftabscale,rinv01)));
1972
1973             fscal            = felec;
1974
1975             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1976
1977             /* Calculate temporary vectorial force */
1978             tx               = _mm_mul_ps(fscal,dx01);
1979             ty               = _mm_mul_ps(fscal,dy01);
1980             tz               = _mm_mul_ps(fscal,dz01);
1981
1982             /* Update vectorial force */
1983             fix0             = _mm_add_ps(fix0,tx);
1984             fiy0             = _mm_add_ps(fiy0,ty);
1985             fiz0             = _mm_add_ps(fiz0,tz);
1986
1987             fjx1             = _mm_add_ps(fjx1,tx);
1988             fjy1             = _mm_add_ps(fjy1,ty);
1989             fjz1             = _mm_add_ps(fjz1,tz);
1990
1991             /**************************
1992              * CALCULATE INTERACTIONS *
1993              **************************/
1994
1995             r02              = _mm_mul_ps(rsq02,rinv02);
1996             r02              = _mm_andnot_ps(dummy_mask,r02);
1997
1998             /* Calculate table index by multiplying r with table scale and truncate to integer */
1999             rt               = _mm_mul_ps(r02,vftabscale);
2000             vfitab           = _mm_cvttps_epi32(rt);
2001             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2002             vfitab           = _mm_slli_epi32(vfitab,2);
2003
2004             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2005             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2006             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2007             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2008             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2009             _MM_TRANSPOSE4_PS(Y,F,G,H);
2010             Heps             = _mm_mul_ps(vfeps,H);
2011             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2012             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2013             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq02,FF),_mm_mul_ps(vftabscale,rinv02)));
2014
2015             fscal            = felec;
2016
2017             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2018
2019             /* Calculate temporary vectorial force */
2020             tx               = _mm_mul_ps(fscal,dx02);
2021             ty               = _mm_mul_ps(fscal,dy02);
2022             tz               = _mm_mul_ps(fscal,dz02);
2023
2024             /* Update vectorial force */
2025             fix0             = _mm_add_ps(fix0,tx);
2026             fiy0             = _mm_add_ps(fiy0,ty);
2027             fiz0             = _mm_add_ps(fiz0,tz);
2028
2029             fjx2             = _mm_add_ps(fjx2,tx);
2030             fjy2             = _mm_add_ps(fjy2,ty);
2031             fjz2             = _mm_add_ps(fjz2,tz);
2032
2033             /**************************
2034              * CALCULATE INTERACTIONS *
2035              **************************/
2036
2037             r10              = _mm_mul_ps(rsq10,rinv10);
2038             r10              = _mm_andnot_ps(dummy_mask,r10);
2039
2040             /* Calculate table index by multiplying r with table scale and truncate to integer */
2041             rt               = _mm_mul_ps(r10,vftabscale);
2042             vfitab           = _mm_cvttps_epi32(rt);
2043             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2044             vfitab           = _mm_slli_epi32(vfitab,2);
2045
2046             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2047             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2048             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2049             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2050             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2051             _MM_TRANSPOSE4_PS(Y,F,G,H);
2052             Heps             = _mm_mul_ps(vfeps,H);
2053             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2054             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2055             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq10,FF),_mm_mul_ps(vftabscale,rinv10)));
2056
2057             fscal            = felec;
2058
2059             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2060
2061             /* Calculate temporary vectorial force */
2062             tx               = _mm_mul_ps(fscal,dx10);
2063             ty               = _mm_mul_ps(fscal,dy10);
2064             tz               = _mm_mul_ps(fscal,dz10);
2065
2066             /* Update vectorial force */
2067             fix1             = _mm_add_ps(fix1,tx);
2068             fiy1             = _mm_add_ps(fiy1,ty);
2069             fiz1             = _mm_add_ps(fiz1,tz);
2070
2071             fjx0             = _mm_add_ps(fjx0,tx);
2072             fjy0             = _mm_add_ps(fjy0,ty);
2073             fjz0             = _mm_add_ps(fjz0,tz);
2074
2075             /**************************
2076              * CALCULATE INTERACTIONS *
2077              **************************/
2078
2079             r11              = _mm_mul_ps(rsq11,rinv11);
2080             r11              = _mm_andnot_ps(dummy_mask,r11);
2081
2082             /* Calculate table index by multiplying r with table scale and truncate to integer */
2083             rt               = _mm_mul_ps(r11,vftabscale);
2084             vfitab           = _mm_cvttps_epi32(rt);
2085             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2086             vfitab           = _mm_slli_epi32(vfitab,2);
2087
2088             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2089             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2090             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2091             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2092             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2093             _MM_TRANSPOSE4_PS(Y,F,G,H);
2094             Heps             = _mm_mul_ps(vfeps,H);
2095             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2096             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2097             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq11,FF),_mm_mul_ps(vftabscale,rinv11)));
2098
2099             fscal            = felec;
2100
2101             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2102
2103             /* Calculate temporary vectorial force */
2104             tx               = _mm_mul_ps(fscal,dx11);
2105             ty               = _mm_mul_ps(fscal,dy11);
2106             tz               = _mm_mul_ps(fscal,dz11);
2107
2108             /* Update vectorial force */
2109             fix1             = _mm_add_ps(fix1,tx);
2110             fiy1             = _mm_add_ps(fiy1,ty);
2111             fiz1             = _mm_add_ps(fiz1,tz);
2112
2113             fjx1             = _mm_add_ps(fjx1,tx);
2114             fjy1             = _mm_add_ps(fjy1,ty);
2115             fjz1             = _mm_add_ps(fjz1,tz);
2116
2117             /**************************
2118              * CALCULATE INTERACTIONS *
2119              **************************/
2120
2121             r12              = _mm_mul_ps(rsq12,rinv12);
2122             r12              = _mm_andnot_ps(dummy_mask,r12);
2123
2124             /* Calculate table index by multiplying r with table scale and truncate to integer */
2125             rt               = _mm_mul_ps(r12,vftabscale);
2126             vfitab           = _mm_cvttps_epi32(rt);
2127             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2128             vfitab           = _mm_slli_epi32(vfitab,2);
2129
2130             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2131             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2132             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2133             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2134             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2135             _MM_TRANSPOSE4_PS(Y,F,G,H);
2136             Heps             = _mm_mul_ps(vfeps,H);
2137             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2138             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2139             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq12,FF),_mm_mul_ps(vftabscale,rinv12)));
2140
2141             fscal            = felec;
2142
2143             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2144
2145             /* Calculate temporary vectorial force */
2146             tx               = _mm_mul_ps(fscal,dx12);
2147             ty               = _mm_mul_ps(fscal,dy12);
2148             tz               = _mm_mul_ps(fscal,dz12);
2149
2150             /* Update vectorial force */
2151             fix1             = _mm_add_ps(fix1,tx);
2152             fiy1             = _mm_add_ps(fiy1,ty);
2153             fiz1             = _mm_add_ps(fiz1,tz);
2154
2155             fjx2             = _mm_add_ps(fjx2,tx);
2156             fjy2             = _mm_add_ps(fjy2,ty);
2157             fjz2             = _mm_add_ps(fjz2,tz);
2158
2159             /**************************
2160              * CALCULATE INTERACTIONS *
2161              **************************/
2162
2163             r20              = _mm_mul_ps(rsq20,rinv20);
2164             r20              = _mm_andnot_ps(dummy_mask,r20);
2165
2166             /* Calculate table index by multiplying r with table scale and truncate to integer */
2167             rt               = _mm_mul_ps(r20,vftabscale);
2168             vfitab           = _mm_cvttps_epi32(rt);
2169             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2170             vfitab           = _mm_slli_epi32(vfitab,2);
2171
2172             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2173             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2174             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2175             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2176             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2177             _MM_TRANSPOSE4_PS(Y,F,G,H);
2178             Heps             = _mm_mul_ps(vfeps,H);
2179             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2180             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2181             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq20,FF),_mm_mul_ps(vftabscale,rinv20)));
2182
2183             fscal            = felec;
2184
2185             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2186
2187             /* Calculate temporary vectorial force */
2188             tx               = _mm_mul_ps(fscal,dx20);
2189             ty               = _mm_mul_ps(fscal,dy20);
2190             tz               = _mm_mul_ps(fscal,dz20);
2191
2192             /* Update vectorial force */
2193             fix2             = _mm_add_ps(fix2,tx);
2194             fiy2             = _mm_add_ps(fiy2,ty);
2195             fiz2             = _mm_add_ps(fiz2,tz);
2196
2197             fjx0             = _mm_add_ps(fjx0,tx);
2198             fjy0             = _mm_add_ps(fjy0,ty);
2199             fjz0             = _mm_add_ps(fjz0,tz);
2200
2201             /**************************
2202              * CALCULATE INTERACTIONS *
2203              **************************/
2204
2205             r21              = _mm_mul_ps(rsq21,rinv21);
2206             r21              = _mm_andnot_ps(dummy_mask,r21);
2207
2208             /* Calculate table index by multiplying r with table scale and truncate to integer */
2209             rt               = _mm_mul_ps(r21,vftabscale);
2210             vfitab           = _mm_cvttps_epi32(rt);
2211             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2212             vfitab           = _mm_slli_epi32(vfitab,2);
2213
2214             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2215             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2216             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2217             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2218             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2219             _MM_TRANSPOSE4_PS(Y,F,G,H);
2220             Heps             = _mm_mul_ps(vfeps,H);
2221             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2222             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2223             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq21,FF),_mm_mul_ps(vftabscale,rinv21)));
2224
2225             fscal            = felec;
2226
2227             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2228
2229             /* Calculate temporary vectorial force */
2230             tx               = _mm_mul_ps(fscal,dx21);
2231             ty               = _mm_mul_ps(fscal,dy21);
2232             tz               = _mm_mul_ps(fscal,dz21);
2233
2234             /* Update vectorial force */
2235             fix2             = _mm_add_ps(fix2,tx);
2236             fiy2             = _mm_add_ps(fiy2,ty);
2237             fiz2             = _mm_add_ps(fiz2,tz);
2238
2239             fjx1             = _mm_add_ps(fjx1,tx);
2240             fjy1             = _mm_add_ps(fjy1,ty);
2241             fjz1             = _mm_add_ps(fjz1,tz);
2242
2243             /**************************
2244              * CALCULATE INTERACTIONS *
2245              **************************/
2246
2247             r22              = _mm_mul_ps(rsq22,rinv22);
2248             r22              = _mm_andnot_ps(dummy_mask,r22);
2249
2250             /* Calculate table index by multiplying r with table scale and truncate to integer */
2251             rt               = _mm_mul_ps(r22,vftabscale);
2252             vfitab           = _mm_cvttps_epi32(rt);
2253             vfeps            = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
2254             vfitab           = _mm_slli_epi32(vfitab,2);
2255
2256             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2257             Y                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
2258             F                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
2259             G                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
2260             H                = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
2261             _MM_TRANSPOSE4_PS(Y,F,G,H);
2262             Heps             = _mm_mul_ps(vfeps,H);
2263             Fp               = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
2264             FF               = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
2265             felec            = _mm_xor_ps(signbit,_mm_mul_ps(_mm_mul_ps(qq22,FF),_mm_mul_ps(vftabscale,rinv22)));
2266
2267             fscal            = felec;
2268
2269             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2270
2271             /* Calculate temporary vectorial force */
2272             tx               = _mm_mul_ps(fscal,dx22);
2273             ty               = _mm_mul_ps(fscal,dy22);
2274             tz               = _mm_mul_ps(fscal,dz22);
2275
2276             /* Update vectorial force */
2277             fix2             = _mm_add_ps(fix2,tx);
2278             fiy2             = _mm_add_ps(fiy2,ty);
2279             fiz2             = _mm_add_ps(fiz2,tz);
2280
2281             fjx2             = _mm_add_ps(fjx2,tx);
2282             fjy2             = _mm_add_ps(fjy2,ty);
2283             fjz2             = _mm_add_ps(fjz2,tz);
2284
2285             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2286             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2287             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2288             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2289
2290             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2291                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2292
2293             /* Inner loop uses 360 flops */
2294         }
2295
2296         /* End of innermost loop */
2297
2298         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2299                                               f+i_coord_offset,fshift+i_shift_offset);
2300
2301         /* Increment number of inner iterations */
2302         inneriter                  += j_index_end - j_index_start;
2303
2304         /* Outer loop uses 18 flops */
2305     }
2306
2307     /* Increment number of outer iterations */
2308     outeriter        += nri;
2309
2310     /* Update outer/inner flops */
2311
2312     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360);
2313 }