src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecCSTab_VdwNone_GeomW3W3_avx_256_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, 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 avx_256_double kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_double.h"
  48 #include "kernelutil_x86_avx_256_double.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_avx_256_double
  52  * Electrostatics interaction: CubicSplineTable
  53  * VdW interaction:            None
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_VF_avx_256_double
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  77     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  82     real             scratch[4*DIM];
  83     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  84     real *           vdwioffsetptr0;
  85     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  86     real *           vdwioffsetptr1;
  87     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  91     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  93     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  95     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  97     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  98     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  99     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 100     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 101     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 102     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 103     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 104     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 105     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
 106     real             *charge;
 107     __m128i          vfitab;
 108     __m128i          ifour       = _mm_set1_epi32(4);
 109     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
 110     real             *vftab;
 111     __m256d          dummy_mask,cutoff_mask;
 112     __m128           tmpmask0,tmpmask1;
 113     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
 114     __m256d          one     = _mm256_set1_pd(1.0);
 115     __m256d          two     = _mm256_set1_pd(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            = _mm256_set1_pd(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129
 130     vftab            = kernel_data->table_elec->data;
 131     vftabscale       = _mm256_set1_pd(kernel_data->table_elec->scale);
 132
 133     /* Setup water-specific parameters */
 134     inr              = nlist->iinr[0];
 135     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 136     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 137     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 138
 139     jq0              = _mm256_set1_pd(charge[inr+0]);
 140     jq1              = _mm256_set1_pd(charge[inr+1]);
 141     jq2              = _mm256_set1_pd(charge[inr+2]);
 142     qq00             = _mm256_mul_pd(iq0,jq0);
 143     qq01             = _mm256_mul_pd(iq0,jq1);
 144     qq02             = _mm256_mul_pd(iq0,jq2);
 145     qq10             = _mm256_mul_pd(iq1,jq0);
 146     qq11             = _mm256_mul_pd(iq1,jq1);
 147     qq12             = _mm256_mul_pd(iq1,jq2);
 148     qq20             = _mm256_mul_pd(iq2,jq0);
 149     qq21             = _mm256_mul_pd(iq2,jq1);
 150     qq22             = _mm256_mul_pd(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_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 183                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 184
 185         fix0             = _mm256_setzero_pd();
 186         fiy0             = _mm256_setzero_pd();
 187         fiz0             = _mm256_setzero_pd();
 188         fix1             = _mm256_setzero_pd();
 189         fiy1             = _mm256_setzero_pd();
 190         fiz1             = _mm256_setzero_pd();
 191         fix2             = _mm256_setzero_pd();
 192         fiy2             = _mm256_setzero_pd();
 193         fiz2             = _mm256_setzero_pd();
 194
 195         /* Reset potential sums */
 196         velecsum         = _mm256_setzero_pd();
 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_mm256_load_3rvec_4ptr_swizzle_pd(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             = _mm256_sub_pd(ix0,jx0);
 219             dy00             = _mm256_sub_pd(iy0,jy0);
 220             dz00             = _mm256_sub_pd(iz0,jz0);
 221             dx01             = _mm256_sub_pd(ix0,jx1);
 222             dy01             = _mm256_sub_pd(iy0,jy1);
 223             dz01             = _mm256_sub_pd(iz0,jz1);
 224             dx02             = _mm256_sub_pd(ix0,jx2);
 225             dy02             = _mm256_sub_pd(iy0,jy2);
 226             dz02             = _mm256_sub_pd(iz0,jz2);
 227             dx10             = _mm256_sub_pd(ix1,jx0);
 228             dy10             = _mm256_sub_pd(iy1,jy0);
 229             dz10             = _mm256_sub_pd(iz1,jz0);
 230             dx11             = _mm256_sub_pd(ix1,jx1);
 231             dy11             = _mm256_sub_pd(iy1,jy1);
 232             dz11             = _mm256_sub_pd(iz1,jz1);
 233             dx12             = _mm256_sub_pd(ix1,jx2);
 234             dy12             = _mm256_sub_pd(iy1,jy2);
 235             dz12             = _mm256_sub_pd(iz1,jz2);
 236             dx20             = _mm256_sub_pd(ix2,jx0);
 237             dy20             = _mm256_sub_pd(iy2,jy0);
 238             dz20             = _mm256_sub_pd(iz2,jz0);
 239             dx21             = _mm256_sub_pd(ix2,jx1);
 240             dy21             = _mm256_sub_pd(iy2,jy1);
 241             dz21             = _mm256_sub_pd(iz2,jz1);
 242             dx22             = _mm256_sub_pd(ix2,jx2);
 243             dy22             = _mm256_sub_pd(iy2,jy2);
 244             dz22             = _mm256_sub_pd(iz2,jz2);
 245
 246             /* Calculate squared distance and things based on it */
 247             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 248             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 249             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 250             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 251             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 252             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 253             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 254             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 255             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 256
 257             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 258             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 259             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 260             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 261             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 262             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 263             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 264             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 265             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 266
 267             fjx0             = _mm256_setzero_pd();
 268             fjy0             = _mm256_setzero_pd();
 269             fjz0             = _mm256_setzero_pd();
 270             fjx1             = _mm256_setzero_pd();
 271             fjy1             = _mm256_setzero_pd();
 272             fjz1             = _mm256_setzero_pd();
 273             fjx2             = _mm256_setzero_pd();
 274             fjy2             = _mm256_setzero_pd();
 275             fjz2             = _mm256_setzero_pd();
 276
 277             /**************************
 278              * CALCULATE INTERACTIONS *
 279              **************************/
 280
 281             r00              = _mm256_mul_pd(rsq00,rinv00);
 282
 283             /* Calculate table index by multiplying r with table scale and truncate to integer */
 284             rt               = _mm256_mul_pd(r00,vftabscale);
 285             vfitab           = _mm256_cvttpd_epi32(rt);
 286             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 287             vfitab           = _mm_slli_epi32(vfitab,2);
 288
 289             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 290             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 291             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 292             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 293             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 294             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 295             Heps             = _mm256_mul_pd(vfeps,H);
 296             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 297             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 298             velec            = _mm256_mul_pd(qq00,VV);
 299             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 300             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 301
 302             /* Update potential sum for this i atom from the interaction with this j atom. */
 303             velecsum         = _mm256_add_pd(velecsum,velec);
 304
 305             fscal            = felec;
 306
 307             /* Calculate temporary vectorial force */
 308             tx               = _mm256_mul_pd(fscal,dx00);
 309             ty               = _mm256_mul_pd(fscal,dy00);
 310             tz               = _mm256_mul_pd(fscal,dz00);
 311
 312             /* Update vectorial force */
 313             fix0             = _mm256_add_pd(fix0,tx);
 314             fiy0             = _mm256_add_pd(fiy0,ty);
 315             fiz0             = _mm256_add_pd(fiz0,tz);
 316
 317             fjx0             = _mm256_add_pd(fjx0,tx);
 318             fjy0             = _mm256_add_pd(fjy0,ty);
 319             fjz0             = _mm256_add_pd(fjz0,tz);
 320
 321             /**************************
 322              * CALCULATE INTERACTIONS *
 323              **************************/
 324
 325             r01              = _mm256_mul_pd(rsq01,rinv01);
 326
 327             /* Calculate table index by multiplying r with table scale and truncate to integer */
 328             rt               = _mm256_mul_pd(r01,vftabscale);
 329             vfitab           = _mm256_cvttpd_epi32(rt);
 330             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 331             vfitab           = _mm_slli_epi32(vfitab,2);
 332
 333             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 334             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 335             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 336             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 337             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 338             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 339             Heps             = _mm256_mul_pd(vfeps,H);
 340             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 341             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 342             velec            = _mm256_mul_pd(qq01,VV);
 343             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 344             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
 345
 346             /* Update potential sum for this i atom from the interaction with this j atom. */
 347             velecsum         = _mm256_add_pd(velecsum,velec);
 348
 349             fscal            = felec;
 350
 351             /* Calculate temporary vectorial force */
 352             tx               = _mm256_mul_pd(fscal,dx01);
 353             ty               = _mm256_mul_pd(fscal,dy01);
 354             tz               = _mm256_mul_pd(fscal,dz01);
 355
 356             /* Update vectorial force */
 357             fix0             = _mm256_add_pd(fix0,tx);
 358             fiy0             = _mm256_add_pd(fiy0,ty);
 359             fiz0             = _mm256_add_pd(fiz0,tz);
 360
 361             fjx1             = _mm256_add_pd(fjx1,tx);
 362             fjy1             = _mm256_add_pd(fjy1,ty);
 363             fjz1             = _mm256_add_pd(fjz1,tz);
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             r02              = _mm256_mul_pd(rsq02,rinv02);
 370
 371             /* Calculate table index by multiplying r with table scale and truncate to integer */
 372             rt               = _mm256_mul_pd(r02,vftabscale);
 373             vfitab           = _mm256_cvttpd_epi32(rt);
 374             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 375             vfitab           = _mm_slli_epi32(vfitab,2);
 376
 377             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 378             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 379             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 380             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 381             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 382             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 383             Heps             = _mm256_mul_pd(vfeps,H);
 384             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 385             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 386             velec            = _mm256_mul_pd(qq02,VV);
 387             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 388             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velecsum         = _mm256_add_pd(velecsum,velec);
 392
 393             fscal            = felec;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm256_mul_pd(fscal,dx02);
 397             ty               = _mm256_mul_pd(fscal,dy02);
 398             tz               = _mm256_mul_pd(fscal,dz02);
 399
 400             /* Update vectorial force */
 401             fix0             = _mm256_add_pd(fix0,tx);
 402             fiy0             = _mm256_add_pd(fiy0,ty);
 403             fiz0             = _mm256_add_pd(fiz0,tz);
 404
 405             fjx2             = _mm256_add_pd(fjx2,tx);
 406             fjy2             = _mm256_add_pd(fjy2,ty);
 407             fjz2             = _mm256_add_pd(fjz2,tz);
 408
 409             /**************************
 410              * CALCULATE INTERACTIONS *
 411              **************************/
 412
 413             r10              = _mm256_mul_pd(rsq10,rinv10);
 414
 415             /* Calculate table index by multiplying r with table scale and truncate to integer */
 416             rt               = _mm256_mul_pd(r10,vftabscale);
 417             vfitab           = _mm256_cvttpd_epi32(rt);
 418             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 419             vfitab           = _mm_slli_epi32(vfitab,2);
 420
 421             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 422             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 423             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 424             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 425             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 426             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 427             Heps             = _mm256_mul_pd(vfeps,H);
 428             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 429             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 430             velec            = _mm256_mul_pd(qq10,VV);
 431             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 432             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
 433
 434             /* Update potential sum for this i atom from the interaction with this j atom. */
 435             velecsum         = _mm256_add_pd(velecsum,velec);
 436
 437             fscal            = felec;
 438
 439             /* Calculate temporary vectorial force */
 440             tx               = _mm256_mul_pd(fscal,dx10);
 441             ty               = _mm256_mul_pd(fscal,dy10);
 442             tz               = _mm256_mul_pd(fscal,dz10);
 443
 444             /* Update vectorial force */
 445             fix1             = _mm256_add_pd(fix1,tx);
 446             fiy1             = _mm256_add_pd(fiy1,ty);
 447             fiz1             = _mm256_add_pd(fiz1,tz);
 448
 449             fjx0             = _mm256_add_pd(fjx0,tx);
 450             fjy0             = _mm256_add_pd(fjy0,ty);
 451             fjz0             = _mm256_add_pd(fjz0,tz);
 452
 453             /**************************
 454              * CALCULATE INTERACTIONS *
 455              **************************/
 456
 457             r11              = _mm256_mul_pd(rsq11,rinv11);
 458
 459             /* Calculate table index by multiplying r with table scale and truncate to integer */
 460             rt               = _mm256_mul_pd(r11,vftabscale);
 461             vfitab           = _mm256_cvttpd_epi32(rt);
 462             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 463             vfitab           = _mm_slli_epi32(vfitab,2);
 464
 465             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 466             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 467             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 468             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 469             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 470             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 471             Heps             = _mm256_mul_pd(vfeps,H);
 472             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 473             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 474             velec            = _mm256_mul_pd(qq11,VV);
 475             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 476             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
 477
 478             /* Update potential sum for this i atom from the interaction with this j atom. */
 479             velecsum         = _mm256_add_pd(velecsum,velec);
 480
 481             fscal            = felec;
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm256_mul_pd(fscal,dx11);
 485             ty               = _mm256_mul_pd(fscal,dy11);
 486             tz               = _mm256_mul_pd(fscal,dz11);
 487
 488             /* Update vectorial force */
 489             fix1             = _mm256_add_pd(fix1,tx);
 490             fiy1             = _mm256_add_pd(fiy1,ty);
 491             fiz1             = _mm256_add_pd(fiz1,tz);
 492
 493             fjx1             = _mm256_add_pd(fjx1,tx);
 494             fjy1             = _mm256_add_pd(fjy1,ty);
 495             fjz1             = _mm256_add_pd(fjz1,tz);
 496
 497             /**************************
 498              * CALCULATE INTERACTIONS *
 499              **************************/
 500
 501             r12              = _mm256_mul_pd(rsq12,rinv12);
 502
 503             /* Calculate table index by multiplying r with table scale and truncate to integer */
 504             rt               = _mm256_mul_pd(r12,vftabscale);
 505             vfitab           = _mm256_cvttpd_epi32(rt);
 506             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 507             vfitab           = _mm_slli_epi32(vfitab,2);
 508
 509             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 510             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 511             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 512             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 513             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 514             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 515             Heps             = _mm256_mul_pd(vfeps,H);
 516             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 517             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 518             velec            = _mm256_mul_pd(qq12,VV);
 519             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 520             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
 521
 522             /* Update potential sum for this i atom from the interaction with this j atom. */
 523             velecsum         = _mm256_add_pd(velecsum,velec);
 524
 525             fscal            = felec;
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm256_mul_pd(fscal,dx12);
 529             ty               = _mm256_mul_pd(fscal,dy12);
 530             tz               = _mm256_mul_pd(fscal,dz12);
 531
 532             /* Update vectorial force */
 533             fix1             = _mm256_add_pd(fix1,tx);
 534             fiy1             = _mm256_add_pd(fiy1,ty);
 535             fiz1             = _mm256_add_pd(fiz1,tz);
 536
 537             fjx2             = _mm256_add_pd(fjx2,tx);
 538             fjy2             = _mm256_add_pd(fjy2,ty);
 539             fjz2             = _mm256_add_pd(fjz2,tz);
 540
 541             /**************************
 542              * CALCULATE INTERACTIONS *
 543              **************************/
 544
 545             r20              = _mm256_mul_pd(rsq20,rinv20);
 546
 547             /* Calculate table index by multiplying r with table scale and truncate to integer */
 548             rt               = _mm256_mul_pd(r20,vftabscale);
 549             vfitab           = _mm256_cvttpd_epi32(rt);
 550             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 551             vfitab           = _mm_slli_epi32(vfitab,2);
 552
 553             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 554             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 555             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 556             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 557             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 558             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 559             Heps             = _mm256_mul_pd(vfeps,H);
 560             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 561             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 562             velec            = _mm256_mul_pd(qq20,VV);
 563             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 564             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velecsum         = _mm256_add_pd(velecsum,velec);
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm256_mul_pd(fscal,dx20);
 573             ty               = _mm256_mul_pd(fscal,dy20);
 574             tz               = _mm256_mul_pd(fscal,dz20);
 575
 576             /* Update vectorial force */
 577             fix2             = _mm256_add_pd(fix2,tx);
 578             fiy2             = _mm256_add_pd(fiy2,ty);
 579             fiz2             = _mm256_add_pd(fiz2,tz);
 580
 581             fjx0             = _mm256_add_pd(fjx0,tx);
 582             fjy0             = _mm256_add_pd(fjy0,ty);
 583             fjz0             = _mm256_add_pd(fjz0,tz);
 584
 585             /**************************
 586              * CALCULATE INTERACTIONS *
 587              **************************/
 588
 589             r21              = _mm256_mul_pd(rsq21,rinv21);
 590
 591             /* Calculate table index by multiplying r with table scale and truncate to integer */
 592             rt               = _mm256_mul_pd(r21,vftabscale);
 593             vfitab           = _mm256_cvttpd_epi32(rt);
 594             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 595             vfitab           = _mm_slli_epi32(vfitab,2);
 596
 597             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 598             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 599             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 600             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 601             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 602             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 603             Heps             = _mm256_mul_pd(vfeps,H);
 604             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 605             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 606             velec            = _mm256_mul_pd(qq21,VV);
 607             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 608             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
 609
 610             /* Update potential sum for this i atom from the interaction with this j atom. */
 611             velecsum         = _mm256_add_pd(velecsum,velec);
 612
 613             fscal            = felec;
 614
 615             /* Calculate temporary vectorial force */
 616             tx               = _mm256_mul_pd(fscal,dx21);
 617             ty               = _mm256_mul_pd(fscal,dy21);
 618             tz               = _mm256_mul_pd(fscal,dz21);
 619
 620             /* Update vectorial force */
 621             fix2             = _mm256_add_pd(fix2,tx);
 622             fiy2             = _mm256_add_pd(fiy2,ty);
 623             fiz2             = _mm256_add_pd(fiz2,tz);
 624
 625             fjx1             = _mm256_add_pd(fjx1,tx);
 626             fjy1             = _mm256_add_pd(fjy1,ty);
 627             fjz1             = _mm256_add_pd(fjz1,tz);
 628
 629             /**************************
 630              * CALCULATE INTERACTIONS *
 631              **************************/
 632
 633             r22              = _mm256_mul_pd(rsq22,rinv22);
 634
 635             /* Calculate table index by multiplying r with table scale and truncate to integer */
 636             rt               = _mm256_mul_pd(r22,vftabscale);
 637             vfitab           = _mm256_cvttpd_epi32(rt);
 638             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 639             vfitab           = _mm_slli_epi32(vfitab,2);
 640
 641             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 642             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 643             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 644             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 645             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 646             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 647             Heps             = _mm256_mul_pd(vfeps,H);
 648             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 649             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 650             velec            = _mm256_mul_pd(qq22,VV);
 651             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 652             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
 653
 654             /* Update potential sum for this i atom from the interaction with this j atom. */
 655             velecsum         = _mm256_add_pd(velecsum,velec);
 656
 657             fscal            = felec;
 658
 659             /* Calculate temporary vectorial force */
 660             tx               = _mm256_mul_pd(fscal,dx22);
 661             ty               = _mm256_mul_pd(fscal,dy22);
 662             tz               = _mm256_mul_pd(fscal,dz22);
 663
 664             /* Update vectorial force */
 665             fix2             = _mm256_add_pd(fix2,tx);
 666             fiy2             = _mm256_add_pd(fiy2,ty);
 667             fiz2             = _mm256_add_pd(fiz2,tz);
 668
 669             fjx2             = _mm256_add_pd(fjx2,tx);
 670             fjy2             = _mm256_add_pd(fjy2,ty);
 671             fjz2             = _mm256_add_pd(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_mm256_decrement_3rvec_4ptr_swizzle_pd(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_pd(mask,val) to clear dummy entries.
 695              */
 696             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 697
 698             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 699             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 700             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 701
 702             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 703             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 704             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 705             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 706             j_coord_offsetA  = DIM*jnrA;
 707             j_coord_offsetB  = DIM*jnrB;
 708             j_coord_offsetC  = DIM*jnrC;
 709             j_coord_offsetD  = DIM*jnrD;
 710
 711             /* load j atom coordinates */
 712             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 713                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 714                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 715
 716             /* Calculate displacement vector */
 717             dx00             = _mm256_sub_pd(ix0,jx0);
 718             dy00             = _mm256_sub_pd(iy0,jy0);
 719             dz00             = _mm256_sub_pd(iz0,jz0);
 720             dx01             = _mm256_sub_pd(ix0,jx1);
 721             dy01             = _mm256_sub_pd(iy0,jy1);
 722             dz01             = _mm256_sub_pd(iz0,jz1);
 723             dx02             = _mm256_sub_pd(ix0,jx2);
 724             dy02             = _mm256_sub_pd(iy0,jy2);
 725             dz02             = _mm256_sub_pd(iz0,jz2);
 726             dx10             = _mm256_sub_pd(ix1,jx0);
 727             dy10             = _mm256_sub_pd(iy1,jy0);
 728             dz10             = _mm256_sub_pd(iz1,jz0);
 729             dx11             = _mm256_sub_pd(ix1,jx1);
 730             dy11             = _mm256_sub_pd(iy1,jy1);
 731             dz11             = _mm256_sub_pd(iz1,jz1);
 732             dx12             = _mm256_sub_pd(ix1,jx2);
 733             dy12             = _mm256_sub_pd(iy1,jy2);
 734             dz12             = _mm256_sub_pd(iz1,jz2);
 735             dx20             = _mm256_sub_pd(ix2,jx0);
 736             dy20             = _mm256_sub_pd(iy2,jy0);
 737             dz20             = _mm256_sub_pd(iz2,jz0);
 738             dx21             = _mm256_sub_pd(ix2,jx1);
 739             dy21             = _mm256_sub_pd(iy2,jy1);
 740             dz21             = _mm256_sub_pd(iz2,jz1);
 741             dx22             = _mm256_sub_pd(ix2,jx2);
 742             dy22             = _mm256_sub_pd(iy2,jy2);
 743             dz22             = _mm256_sub_pd(iz2,jz2);
 744
 745             /* Calculate squared distance and things based on it */
 746             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 747             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 748             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 749             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 750             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 751             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 752             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 753             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 754             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 755
 756             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 757             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 758             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 759             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 760             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 761             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 762             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 763             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 764             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 765
 766             fjx0             = _mm256_setzero_pd();
 767             fjy0             = _mm256_setzero_pd();
 768             fjz0             = _mm256_setzero_pd();
 769             fjx1             = _mm256_setzero_pd();
 770             fjy1             = _mm256_setzero_pd();
 771             fjz1             = _mm256_setzero_pd();
 772             fjx2             = _mm256_setzero_pd();
 773             fjy2             = _mm256_setzero_pd();
 774             fjz2             = _mm256_setzero_pd();
 775
 776             /**************************
 777              * CALCULATE INTERACTIONS *
 778              **************************/
 779
 780             r00              = _mm256_mul_pd(rsq00,rinv00);
 781             r00              = _mm256_andnot_pd(dummy_mask,r00);
 782
 783             /* Calculate table index by multiplying r with table scale and truncate to integer */
 784             rt               = _mm256_mul_pd(r00,vftabscale);
 785             vfitab           = _mm256_cvttpd_epi32(rt);
 786             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 787             vfitab           = _mm_slli_epi32(vfitab,2);
 788
 789             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 790             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 791             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 792             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 793             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 794             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 795             Heps             = _mm256_mul_pd(vfeps,H);
 796             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 797             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 798             velec            = _mm256_mul_pd(qq00,VV);
 799             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 800             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
 801
 802             /* Update potential sum for this i atom from the interaction with this j atom. */
 803             velec            = _mm256_andnot_pd(dummy_mask,velec);
 804             velecsum         = _mm256_add_pd(velecsum,velec);
 805
 806             fscal            = felec;
 807
 808             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 809
 810             /* Calculate temporary vectorial force */
 811             tx               = _mm256_mul_pd(fscal,dx00);
 812             ty               = _mm256_mul_pd(fscal,dy00);
 813             tz               = _mm256_mul_pd(fscal,dz00);
 814
 815             /* Update vectorial force */
 816             fix0             = _mm256_add_pd(fix0,tx);
 817             fiy0             = _mm256_add_pd(fiy0,ty);
 818             fiz0             = _mm256_add_pd(fiz0,tz);
 819
 820             fjx0             = _mm256_add_pd(fjx0,tx);
 821             fjy0             = _mm256_add_pd(fjy0,ty);
 822             fjz0             = _mm256_add_pd(fjz0,tz);
 823
 824             /**************************
 825              * CALCULATE INTERACTIONS *
 826              **************************/
 827
 828             r01              = _mm256_mul_pd(rsq01,rinv01);
 829             r01              = _mm256_andnot_pd(dummy_mask,r01);
 830
 831             /* Calculate table index by multiplying r with table scale and truncate to integer */
 832             rt               = _mm256_mul_pd(r01,vftabscale);
 833             vfitab           = _mm256_cvttpd_epi32(rt);
 834             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 835             vfitab           = _mm_slli_epi32(vfitab,2);
 836
 837             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 838             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 839             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 840             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 841             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 842             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 843             Heps             = _mm256_mul_pd(vfeps,H);
 844             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 845             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 846             velec            = _mm256_mul_pd(qq01,VV);
 847             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 848             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
 849
 850             /* Update potential sum for this i atom from the interaction with this j atom. */
 851             velec            = _mm256_andnot_pd(dummy_mask,velec);
 852             velecsum         = _mm256_add_pd(velecsum,velec);
 853
 854             fscal            = felec;
 855
 856             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 857
 858             /* Calculate temporary vectorial force */
 859             tx               = _mm256_mul_pd(fscal,dx01);
 860             ty               = _mm256_mul_pd(fscal,dy01);
 861             tz               = _mm256_mul_pd(fscal,dz01);
 862
 863             /* Update vectorial force */
 864             fix0             = _mm256_add_pd(fix0,tx);
 865             fiy0             = _mm256_add_pd(fiy0,ty);
 866             fiz0             = _mm256_add_pd(fiz0,tz);
 867
 868             fjx1             = _mm256_add_pd(fjx1,tx);
 869             fjy1             = _mm256_add_pd(fjy1,ty);
 870             fjz1             = _mm256_add_pd(fjz1,tz);
 871
 872             /**************************
 873              * CALCULATE INTERACTIONS *
 874              **************************/
 875
 876             r02              = _mm256_mul_pd(rsq02,rinv02);
 877             r02              = _mm256_andnot_pd(dummy_mask,r02);
 878
 879             /* Calculate table index by multiplying r with table scale and truncate to integer */
 880             rt               = _mm256_mul_pd(r02,vftabscale);
 881             vfitab           = _mm256_cvttpd_epi32(rt);
 882             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 883             vfitab           = _mm_slli_epi32(vfitab,2);
 884
 885             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 886             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 887             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 888             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 889             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 890             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 891             Heps             = _mm256_mul_pd(vfeps,H);
 892             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 893             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 894             velec            = _mm256_mul_pd(qq02,VV);
 895             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 896             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
 897
 898             /* Update potential sum for this i atom from the interaction with this j atom. */
 899             velec            = _mm256_andnot_pd(dummy_mask,velec);
 900             velecsum         = _mm256_add_pd(velecsum,velec);
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 905
 906             /* Calculate temporary vectorial force */
 907             tx               = _mm256_mul_pd(fscal,dx02);
 908             ty               = _mm256_mul_pd(fscal,dy02);
 909             tz               = _mm256_mul_pd(fscal,dz02);
 910
 911             /* Update vectorial force */
 912             fix0             = _mm256_add_pd(fix0,tx);
 913             fiy0             = _mm256_add_pd(fiy0,ty);
 914             fiz0             = _mm256_add_pd(fiz0,tz);
 915
 916             fjx2             = _mm256_add_pd(fjx2,tx);
 917             fjy2             = _mm256_add_pd(fjy2,ty);
 918             fjz2             = _mm256_add_pd(fjz2,tz);
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             r10              = _mm256_mul_pd(rsq10,rinv10);
 925             r10              = _mm256_andnot_pd(dummy_mask,r10);
 926
 927             /* Calculate table index by multiplying r with table scale and truncate to integer */
 928             rt               = _mm256_mul_pd(r10,vftabscale);
 929             vfitab           = _mm256_cvttpd_epi32(rt);
 930             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 931             vfitab           = _mm_slli_epi32(vfitab,2);
 932
 933             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 934             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 935             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 936             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 937             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 938             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 939             Heps             = _mm256_mul_pd(vfeps,H);
 940             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 941             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 942             velec            = _mm256_mul_pd(qq10,VV);
 943             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 944             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
 945
 946             /* Update potential sum for this i atom from the interaction with this j atom. */
 947             velec            = _mm256_andnot_pd(dummy_mask,velec);
 948             velecsum         = _mm256_add_pd(velecsum,velec);
 949
 950             fscal            = felec;
 951
 952             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 953
 954             /* Calculate temporary vectorial force */
 955             tx               = _mm256_mul_pd(fscal,dx10);
 956             ty               = _mm256_mul_pd(fscal,dy10);
 957             tz               = _mm256_mul_pd(fscal,dz10);
 958
 959             /* Update vectorial force */
 960             fix1             = _mm256_add_pd(fix1,tx);
 961             fiy1             = _mm256_add_pd(fiy1,ty);
 962             fiz1             = _mm256_add_pd(fiz1,tz);
 963
 964             fjx0             = _mm256_add_pd(fjx0,tx);
 965             fjy0             = _mm256_add_pd(fjy0,ty);
 966             fjz0             = _mm256_add_pd(fjz0,tz);
 967
 968             /**************************
 969              * CALCULATE INTERACTIONS *
 970              **************************/
 971
 972             r11              = _mm256_mul_pd(rsq11,rinv11);
 973             r11              = _mm256_andnot_pd(dummy_mask,r11);
 974
 975             /* Calculate table index by multiplying r with table scale and truncate to integer */
 976             rt               = _mm256_mul_pd(r11,vftabscale);
 977             vfitab           = _mm256_cvttpd_epi32(rt);
 978             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
 979             vfitab           = _mm_slli_epi32(vfitab,2);
 980
 981             /* CUBIC SPLINE TABLE ELECTROSTATICS */
 982             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
 983             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
 984             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
 985             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
 986             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
 987             Heps             = _mm256_mul_pd(vfeps,H);
 988             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
 989             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
 990             velec            = _mm256_mul_pd(qq11,VV);
 991             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
 992             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
 993
 994             /* Update potential sum for this i atom from the interaction with this j atom. */
 995             velec            = _mm256_andnot_pd(dummy_mask,velec);
 996             velecsum         = _mm256_add_pd(velecsum,velec);
 997
 998             fscal            = felec;
 999
1000             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1001
1002             /* Calculate temporary vectorial force */
1003             tx               = _mm256_mul_pd(fscal,dx11);
1004             ty               = _mm256_mul_pd(fscal,dy11);
1005             tz               = _mm256_mul_pd(fscal,dz11);
1006
1007             /* Update vectorial force */
1008             fix1             = _mm256_add_pd(fix1,tx);
1009             fiy1             = _mm256_add_pd(fiy1,ty);
1010             fiz1             = _mm256_add_pd(fiz1,tz);
1011
1012             fjx1             = _mm256_add_pd(fjx1,tx);
1013             fjy1             = _mm256_add_pd(fjy1,ty);
1014             fjz1             = _mm256_add_pd(fjz1,tz);
1015
1016             /**************************
1017              * CALCULATE INTERACTIONS *
1018              **************************/
1019
1020             r12              = _mm256_mul_pd(rsq12,rinv12);
1021             r12              = _mm256_andnot_pd(dummy_mask,r12);
1022
1023             /* Calculate table index by multiplying r with table scale and truncate to integer */
1024             rt               = _mm256_mul_pd(r12,vftabscale);
1025             vfitab           = _mm256_cvttpd_epi32(rt);
1026             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1027             vfitab           = _mm_slli_epi32(vfitab,2);
1028
1029             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1030             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1031             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1032             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1033             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1034             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1035             Heps             = _mm256_mul_pd(vfeps,H);
1036             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1037             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1038             velec            = _mm256_mul_pd(qq12,VV);
1039             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1040             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1041
1042             /* Update potential sum for this i atom from the interaction with this j atom. */
1043             velec            = _mm256_andnot_pd(dummy_mask,velec);
1044             velecsum         = _mm256_add_pd(velecsum,velec);
1045
1046             fscal            = felec;
1047
1048             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1049
1050             /* Calculate temporary vectorial force */
1051             tx               = _mm256_mul_pd(fscal,dx12);
1052             ty               = _mm256_mul_pd(fscal,dy12);
1053             tz               = _mm256_mul_pd(fscal,dz12);
1054
1055             /* Update vectorial force */
1056             fix1             = _mm256_add_pd(fix1,tx);
1057             fiy1             = _mm256_add_pd(fiy1,ty);
1058             fiz1             = _mm256_add_pd(fiz1,tz);
1059
1060             fjx2             = _mm256_add_pd(fjx2,tx);
1061             fjy2             = _mm256_add_pd(fjy2,ty);
1062             fjz2             = _mm256_add_pd(fjz2,tz);
1063
1064             /**************************
1065              * CALCULATE INTERACTIONS *
1066              **************************/
1067
1068             r20              = _mm256_mul_pd(rsq20,rinv20);
1069             r20              = _mm256_andnot_pd(dummy_mask,r20);
1070
1071             /* Calculate table index by multiplying r with table scale and truncate to integer */
1072             rt               = _mm256_mul_pd(r20,vftabscale);
1073             vfitab           = _mm256_cvttpd_epi32(rt);
1074             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1075             vfitab           = _mm_slli_epi32(vfitab,2);
1076
1077             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1078             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1079             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1080             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1081             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1082             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1083             Heps             = _mm256_mul_pd(vfeps,H);
1084             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1085             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1086             velec            = _mm256_mul_pd(qq20,VV);
1087             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1088             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1089
1090             /* Update potential sum for this i atom from the interaction with this j atom. */
1091             velec            = _mm256_andnot_pd(dummy_mask,velec);
1092             velecsum         = _mm256_add_pd(velecsum,velec);
1093
1094             fscal            = felec;
1095
1096             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1097
1098             /* Calculate temporary vectorial force */
1099             tx               = _mm256_mul_pd(fscal,dx20);
1100             ty               = _mm256_mul_pd(fscal,dy20);
1101             tz               = _mm256_mul_pd(fscal,dz20);
1102
1103             /* Update vectorial force */
1104             fix2             = _mm256_add_pd(fix2,tx);
1105             fiy2             = _mm256_add_pd(fiy2,ty);
1106             fiz2             = _mm256_add_pd(fiz2,tz);
1107
1108             fjx0             = _mm256_add_pd(fjx0,tx);
1109             fjy0             = _mm256_add_pd(fjy0,ty);
1110             fjz0             = _mm256_add_pd(fjz0,tz);
1111
1112             /**************************
1113              * CALCULATE INTERACTIONS *
1114              **************************/
1115
1116             r21              = _mm256_mul_pd(rsq21,rinv21);
1117             r21              = _mm256_andnot_pd(dummy_mask,r21);
1118
1119             /* Calculate table index by multiplying r with table scale and truncate to integer */
1120             rt               = _mm256_mul_pd(r21,vftabscale);
1121             vfitab           = _mm256_cvttpd_epi32(rt);
1122             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1123             vfitab           = _mm_slli_epi32(vfitab,2);
1124
1125             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1126             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1127             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1128             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1129             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1130             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1131             Heps             = _mm256_mul_pd(vfeps,H);
1132             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1133             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1134             velec            = _mm256_mul_pd(qq21,VV);
1135             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1136             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1137
1138             /* Update potential sum for this i atom from the interaction with this j atom. */
1139             velec            = _mm256_andnot_pd(dummy_mask,velec);
1140             velecsum         = _mm256_add_pd(velecsum,velec);
1141
1142             fscal            = felec;
1143
1144             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1145
1146             /* Calculate temporary vectorial force */
1147             tx               = _mm256_mul_pd(fscal,dx21);
1148             ty               = _mm256_mul_pd(fscal,dy21);
1149             tz               = _mm256_mul_pd(fscal,dz21);
1150
1151             /* Update vectorial force */
1152             fix2             = _mm256_add_pd(fix2,tx);
1153             fiy2             = _mm256_add_pd(fiy2,ty);
1154             fiz2             = _mm256_add_pd(fiz2,tz);
1155
1156             fjx1             = _mm256_add_pd(fjx1,tx);
1157             fjy1             = _mm256_add_pd(fjy1,ty);
1158             fjz1             = _mm256_add_pd(fjz1,tz);
1159
1160             /**************************
1161              * CALCULATE INTERACTIONS *
1162              **************************/
1163
1164             r22              = _mm256_mul_pd(rsq22,rinv22);
1165             r22              = _mm256_andnot_pd(dummy_mask,r22);
1166
1167             /* Calculate table index by multiplying r with table scale and truncate to integer */
1168             rt               = _mm256_mul_pd(r22,vftabscale);
1169             vfitab           = _mm256_cvttpd_epi32(rt);
1170             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1171             vfitab           = _mm_slli_epi32(vfitab,2);
1172
1173             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1174             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1175             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1176             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1177             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1178             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1179             Heps             = _mm256_mul_pd(vfeps,H);
1180             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1181             VV               = _mm256_add_pd(Y,_mm256_mul_pd(vfeps,Fp));
1182             velec            = _mm256_mul_pd(qq22,VV);
1183             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1184             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1185
1186             /* Update potential sum for this i atom from the interaction with this j atom. */
1187             velec            = _mm256_andnot_pd(dummy_mask,velec);
1188             velecsum         = _mm256_add_pd(velecsum,velec);
1189
1190             fscal            = felec;
1191
1192             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1193
1194             /* Calculate temporary vectorial force */
1195             tx               = _mm256_mul_pd(fscal,dx22);
1196             ty               = _mm256_mul_pd(fscal,dy22);
1197             tz               = _mm256_mul_pd(fscal,dz22);
1198
1199             /* Update vectorial force */
1200             fix2             = _mm256_add_pd(fix2,tx);
1201             fiy2             = _mm256_add_pd(fiy2,ty);
1202             fiz2             = _mm256_add_pd(fiz2,tz);
1203
1204             fjx2             = _mm256_add_pd(fjx2,tx);
1205             fjy2             = _mm256_add_pd(fjy2,ty);
1206             fjz2             = _mm256_add_pd(fjz2,tz);
1207
1208             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1209             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1210             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1211             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1212
1213             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1214                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1215
1216             /* Inner loop uses 396 flops */
1217         }
1218
1219         /* End of innermost loop */
1220
1221         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1222                                                  f+i_coord_offset,fshift+i_shift_offset);
1223
1224         ggid                        = gid[iidx];
1225         /* Update potential energies */
1226         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1227
1228         /* Increment number of inner iterations */
1229         inneriter                  += j_index_end - j_index_start;
1230
1231         /* Outer loop uses 19 flops */
1232     }
1233
1234     /* Increment number of outer iterations */
1235     outeriter        += nri;
1236
1237     /* Update outer/inner flops */
1238
1239     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*396);
1240 }
1241 /*
1242  * Gromacs nonbonded kernel:   nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_256_double
1243  * Electrostatics interaction: CubicSplineTable
1244  * VdW interaction:            None
1245  * Geometry:                   Water3-Water3
1246  * Calculate force/pot:        Force
1247  */
1248 void
1249 nb_kernel_ElecCSTab_VdwNone_GeomW3W3_F_avx_256_double
1250                     (t_nblist                    * gmx_restrict       nlist,
1251                      rvec                        * gmx_restrict          xx,
1252                      rvec                        * gmx_restrict          ff,
1253                      t_forcerec                  * gmx_restrict          fr,
1254                      t_mdatoms                   * gmx_restrict     mdatoms,
1255                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1256                      t_nrnb                      * gmx_restrict        nrnb)
1257 {
1258     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1259      * just 0 for non-waters.
1260      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1261      * jnr indices corresponding to data put in the four positions in the SIMD register.
1262      */
1263     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1264     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1265     int              jnrA,jnrB,jnrC,jnrD;
1266     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1267     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1268     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1269     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1270     real             rcutoff_scalar;
1271     real             *shiftvec,*fshift,*x,*f;
1272     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1273     real             scratch[4*DIM];
1274     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1275     real *           vdwioffsetptr0;
1276     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1277     real *           vdwioffsetptr1;
1278     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1279     real *           vdwioffsetptr2;
1280     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1281     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1282     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1283     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1284     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1285     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1286     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1287     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1288     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1289     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1290     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1291     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1292     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1293     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1294     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1295     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1296     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1297     real             *charge;
1298     __m128i          vfitab;
1299     __m128i          ifour       = _mm_set1_epi32(4);
1300     __m256d          rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1301     real             *vftab;
1302     __m256d          dummy_mask,cutoff_mask;
1303     __m128           tmpmask0,tmpmask1;
1304     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1305     __m256d          one     = _mm256_set1_pd(1.0);
1306     __m256d          two     = _mm256_set1_pd(2.0);
1307     x                = xx[0];
1308     f                = ff[0];
1309
1310     nri              = nlist->nri;
1311     iinr             = nlist->iinr;
1312     jindex           = nlist->jindex;
1313     jjnr             = nlist->jjnr;
1314     shiftidx         = nlist->shift;
1315     gid              = nlist->gid;
1316     shiftvec         = fr->shift_vec[0];
1317     fshift           = fr->fshift[0];
1318     facel            = _mm256_set1_pd(fr->epsfac);
1319     charge           = mdatoms->chargeA;
1320
1321     vftab            = kernel_data->table_elec->data;
1322     vftabscale       = _mm256_set1_pd(kernel_data->table_elec->scale);
1323
1324     /* Setup water-specific parameters */
1325     inr              = nlist->iinr[0];
1326     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1327     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1328     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1329
1330     jq0              = _mm256_set1_pd(charge[inr+0]);
1331     jq1              = _mm256_set1_pd(charge[inr+1]);
1332     jq2              = _mm256_set1_pd(charge[inr+2]);
1333     qq00             = _mm256_mul_pd(iq0,jq0);
1334     qq01             = _mm256_mul_pd(iq0,jq1);
1335     qq02             = _mm256_mul_pd(iq0,jq2);
1336     qq10             = _mm256_mul_pd(iq1,jq0);
1337     qq11             = _mm256_mul_pd(iq1,jq1);
1338     qq12             = _mm256_mul_pd(iq1,jq2);
1339     qq20             = _mm256_mul_pd(iq2,jq0);
1340     qq21             = _mm256_mul_pd(iq2,jq1);
1341     qq22             = _mm256_mul_pd(iq2,jq2);
1342
1343     /* Avoid stupid compiler warnings */
1344     jnrA = jnrB = jnrC = jnrD = 0;
1345     j_coord_offsetA = 0;
1346     j_coord_offsetB = 0;
1347     j_coord_offsetC = 0;
1348     j_coord_offsetD = 0;
1349
1350     outeriter        = 0;
1351     inneriter        = 0;
1352
1353     for(iidx=0;iidx<4*DIM;iidx++)
1354     {
1355         scratch[iidx] = 0.0;
1356     }
1357
1358     /* Start outer loop over neighborlists */
1359     for(iidx=0; iidx<nri; iidx++)
1360     {
1361         /* Load shift vector for this list */
1362         i_shift_offset   = DIM*shiftidx[iidx];
1363
1364         /* Load limits for loop over neighbors */
1365         j_index_start    = jindex[iidx];
1366         j_index_end      = jindex[iidx+1];
1367
1368         /* Get outer coordinate index */
1369         inr              = iinr[iidx];
1370         i_coord_offset   = DIM*inr;
1371
1372         /* Load i particle coords and add shift vector */
1373         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1374                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1375
1376         fix0             = _mm256_setzero_pd();
1377         fiy0             = _mm256_setzero_pd();
1378         fiz0             = _mm256_setzero_pd();
1379         fix1             = _mm256_setzero_pd();
1380         fiy1             = _mm256_setzero_pd();
1381         fiz1             = _mm256_setzero_pd();
1382         fix2             = _mm256_setzero_pd();
1383         fiy2             = _mm256_setzero_pd();
1384         fiz2             = _mm256_setzero_pd();
1385
1386         /* Start inner kernel loop */
1387         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1388         {
1389
1390             /* Get j neighbor index, and coordinate index */
1391             jnrA             = jjnr[jidx];
1392             jnrB             = jjnr[jidx+1];
1393             jnrC             = jjnr[jidx+2];
1394             jnrD             = jjnr[jidx+3];
1395             j_coord_offsetA  = DIM*jnrA;
1396             j_coord_offsetB  = DIM*jnrB;
1397             j_coord_offsetC  = DIM*jnrC;
1398             j_coord_offsetD  = DIM*jnrD;
1399
1400             /* load j atom coordinates */
1401             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1402                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1403                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1404
1405             /* Calculate displacement vector */
1406             dx00             = _mm256_sub_pd(ix0,jx0);
1407             dy00             = _mm256_sub_pd(iy0,jy0);
1408             dz00             = _mm256_sub_pd(iz0,jz0);
1409             dx01             = _mm256_sub_pd(ix0,jx1);
1410             dy01             = _mm256_sub_pd(iy0,jy1);
1411             dz01             = _mm256_sub_pd(iz0,jz1);
1412             dx02             = _mm256_sub_pd(ix0,jx2);
1413             dy02             = _mm256_sub_pd(iy0,jy2);
1414             dz02             = _mm256_sub_pd(iz0,jz2);
1415             dx10             = _mm256_sub_pd(ix1,jx0);
1416             dy10             = _mm256_sub_pd(iy1,jy0);
1417             dz10             = _mm256_sub_pd(iz1,jz0);
1418             dx11             = _mm256_sub_pd(ix1,jx1);
1419             dy11             = _mm256_sub_pd(iy1,jy1);
1420             dz11             = _mm256_sub_pd(iz1,jz1);
1421             dx12             = _mm256_sub_pd(ix1,jx2);
1422             dy12             = _mm256_sub_pd(iy1,jy2);
1423             dz12             = _mm256_sub_pd(iz1,jz2);
1424             dx20             = _mm256_sub_pd(ix2,jx0);
1425             dy20             = _mm256_sub_pd(iy2,jy0);
1426             dz20             = _mm256_sub_pd(iz2,jz0);
1427             dx21             = _mm256_sub_pd(ix2,jx1);
1428             dy21             = _mm256_sub_pd(iy2,jy1);
1429             dz21             = _mm256_sub_pd(iz2,jz1);
1430             dx22             = _mm256_sub_pd(ix2,jx2);
1431             dy22             = _mm256_sub_pd(iy2,jy2);
1432             dz22             = _mm256_sub_pd(iz2,jz2);
1433
1434             /* Calculate squared distance and things based on it */
1435             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1436             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1437             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1438             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1439             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1440             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1441             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1442             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1443             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1444
1445             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1446             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1447             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1448             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1449             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1450             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1451             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1452             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1453             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1454
1455             fjx0             = _mm256_setzero_pd();
1456             fjy0             = _mm256_setzero_pd();
1457             fjz0             = _mm256_setzero_pd();
1458             fjx1             = _mm256_setzero_pd();
1459             fjy1             = _mm256_setzero_pd();
1460             fjz1             = _mm256_setzero_pd();
1461             fjx2             = _mm256_setzero_pd();
1462             fjy2             = _mm256_setzero_pd();
1463             fjz2             = _mm256_setzero_pd();
1464
1465             /**************************
1466              * CALCULATE INTERACTIONS *
1467              **************************/
1468
1469             r00              = _mm256_mul_pd(rsq00,rinv00);
1470
1471             /* Calculate table index by multiplying r with table scale and truncate to integer */
1472             rt               = _mm256_mul_pd(r00,vftabscale);
1473             vfitab           = _mm256_cvttpd_epi32(rt);
1474             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1475             vfitab           = _mm_slli_epi32(vfitab,2);
1476
1477             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1478             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1479             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1480             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1481             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1482             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1483             Heps             = _mm256_mul_pd(vfeps,H);
1484             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1485             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1486             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1487
1488             fscal            = felec;
1489
1490             /* Calculate temporary vectorial force */
1491             tx               = _mm256_mul_pd(fscal,dx00);
1492             ty               = _mm256_mul_pd(fscal,dy00);
1493             tz               = _mm256_mul_pd(fscal,dz00);
1494
1495             /* Update vectorial force */
1496             fix0             = _mm256_add_pd(fix0,tx);
1497             fiy0             = _mm256_add_pd(fiy0,ty);
1498             fiz0             = _mm256_add_pd(fiz0,tz);
1499
1500             fjx0             = _mm256_add_pd(fjx0,tx);
1501             fjy0             = _mm256_add_pd(fjy0,ty);
1502             fjz0             = _mm256_add_pd(fjz0,tz);
1503
1504             /**************************
1505              * CALCULATE INTERACTIONS *
1506              **************************/
1507
1508             r01              = _mm256_mul_pd(rsq01,rinv01);
1509
1510             /* Calculate table index by multiplying r with table scale and truncate to integer */
1511             rt               = _mm256_mul_pd(r01,vftabscale);
1512             vfitab           = _mm256_cvttpd_epi32(rt);
1513             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1514             vfitab           = _mm_slli_epi32(vfitab,2);
1515
1516             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1517             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1518             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1519             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1520             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1521             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1522             Heps             = _mm256_mul_pd(vfeps,H);
1523             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1524             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1525             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
1526
1527             fscal            = felec;
1528
1529             /* Calculate temporary vectorial force */
1530             tx               = _mm256_mul_pd(fscal,dx01);
1531             ty               = _mm256_mul_pd(fscal,dy01);
1532             tz               = _mm256_mul_pd(fscal,dz01);
1533
1534             /* Update vectorial force */
1535             fix0             = _mm256_add_pd(fix0,tx);
1536             fiy0             = _mm256_add_pd(fiy0,ty);
1537             fiz0             = _mm256_add_pd(fiz0,tz);
1538
1539             fjx1             = _mm256_add_pd(fjx1,tx);
1540             fjy1             = _mm256_add_pd(fjy1,ty);
1541             fjz1             = _mm256_add_pd(fjz1,tz);
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             r02              = _mm256_mul_pd(rsq02,rinv02);
1548
1549             /* Calculate table index by multiplying r with table scale and truncate to integer */
1550             rt               = _mm256_mul_pd(r02,vftabscale);
1551             vfitab           = _mm256_cvttpd_epi32(rt);
1552             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1553             vfitab           = _mm_slli_epi32(vfitab,2);
1554
1555             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1556             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1557             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1558             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1559             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1560             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1561             Heps             = _mm256_mul_pd(vfeps,H);
1562             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1563             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1564             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
1565
1566             fscal            = felec;
1567
1568             /* Calculate temporary vectorial force */
1569             tx               = _mm256_mul_pd(fscal,dx02);
1570             ty               = _mm256_mul_pd(fscal,dy02);
1571             tz               = _mm256_mul_pd(fscal,dz02);
1572
1573             /* Update vectorial force */
1574             fix0             = _mm256_add_pd(fix0,tx);
1575             fiy0             = _mm256_add_pd(fiy0,ty);
1576             fiz0             = _mm256_add_pd(fiz0,tz);
1577
1578             fjx2             = _mm256_add_pd(fjx2,tx);
1579             fjy2             = _mm256_add_pd(fjy2,ty);
1580             fjz2             = _mm256_add_pd(fjz2,tz);
1581
1582             /**************************
1583              * CALCULATE INTERACTIONS *
1584              **************************/
1585
1586             r10              = _mm256_mul_pd(rsq10,rinv10);
1587
1588             /* Calculate table index by multiplying r with table scale and truncate to integer */
1589             rt               = _mm256_mul_pd(r10,vftabscale);
1590             vfitab           = _mm256_cvttpd_epi32(rt);
1591             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1592             vfitab           = _mm_slli_epi32(vfitab,2);
1593
1594             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1595             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1596             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1597             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1598             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1599             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1600             Heps             = _mm256_mul_pd(vfeps,H);
1601             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1602             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1603             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
1604
1605             fscal            = felec;
1606
1607             /* Calculate temporary vectorial force */
1608             tx               = _mm256_mul_pd(fscal,dx10);
1609             ty               = _mm256_mul_pd(fscal,dy10);
1610             tz               = _mm256_mul_pd(fscal,dz10);
1611
1612             /* Update vectorial force */
1613             fix1             = _mm256_add_pd(fix1,tx);
1614             fiy1             = _mm256_add_pd(fiy1,ty);
1615             fiz1             = _mm256_add_pd(fiz1,tz);
1616
1617             fjx0             = _mm256_add_pd(fjx0,tx);
1618             fjy0             = _mm256_add_pd(fjy0,ty);
1619             fjz0             = _mm256_add_pd(fjz0,tz);
1620
1621             /**************************
1622              * CALCULATE INTERACTIONS *
1623              **************************/
1624
1625             r11              = _mm256_mul_pd(rsq11,rinv11);
1626
1627             /* Calculate table index by multiplying r with table scale and truncate to integer */
1628             rt               = _mm256_mul_pd(r11,vftabscale);
1629             vfitab           = _mm256_cvttpd_epi32(rt);
1630             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1631             vfitab           = _mm_slli_epi32(vfitab,2);
1632
1633             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1634             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1635             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1636             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1637             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1638             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1639             Heps             = _mm256_mul_pd(vfeps,H);
1640             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1641             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1642             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
1643
1644             fscal            = felec;
1645
1646             /* Calculate temporary vectorial force */
1647             tx               = _mm256_mul_pd(fscal,dx11);
1648             ty               = _mm256_mul_pd(fscal,dy11);
1649             tz               = _mm256_mul_pd(fscal,dz11);
1650
1651             /* Update vectorial force */
1652             fix1             = _mm256_add_pd(fix1,tx);
1653             fiy1             = _mm256_add_pd(fiy1,ty);
1654             fiz1             = _mm256_add_pd(fiz1,tz);
1655
1656             fjx1             = _mm256_add_pd(fjx1,tx);
1657             fjy1             = _mm256_add_pd(fjy1,ty);
1658             fjz1             = _mm256_add_pd(fjz1,tz);
1659
1660             /**************************
1661              * CALCULATE INTERACTIONS *
1662              **************************/
1663
1664             r12              = _mm256_mul_pd(rsq12,rinv12);
1665
1666             /* Calculate table index by multiplying r with table scale and truncate to integer */
1667             rt               = _mm256_mul_pd(r12,vftabscale);
1668             vfitab           = _mm256_cvttpd_epi32(rt);
1669             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1670             vfitab           = _mm_slli_epi32(vfitab,2);
1671
1672             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1673             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1674             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1675             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1676             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1677             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1678             Heps             = _mm256_mul_pd(vfeps,H);
1679             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1680             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1681             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
1682
1683             fscal            = felec;
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm256_mul_pd(fscal,dx12);
1687             ty               = _mm256_mul_pd(fscal,dy12);
1688             tz               = _mm256_mul_pd(fscal,dz12);
1689
1690             /* Update vectorial force */
1691             fix1             = _mm256_add_pd(fix1,tx);
1692             fiy1             = _mm256_add_pd(fiy1,ty);
1693             fiz1             = _mm256_add_pd(fiz1,tz);
1694
1695             fjx2             = _mm256_add_pd(fjx2,tx);
1696             fjy2             = _mm256_add_pd(fjy2,ty);
1697             fjz2             = _mm256_add_pd(fjz2,tz);
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             r20              = _mm256_mul_pd(rsq20,rinv20);
1704
1705             /* Calculate table index by multiplying r with table scale and truncate to integer */
1706             rt               = _mm256_mul_pd(r20,vftabscale);
1707             vfitab           = _mm256_cvttpd_epi32(rt);
1708             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1709             vfitab           = _mm_slli_epi32(vfitab,2);
1710
1711             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1712             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1713             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1714             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1715             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1716             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1717             Heps             = _mm256_mul_pd(vfeps,H);
1718             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1719             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1720             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
1721
1722             fscal            = felec;
1723
1724             /* Calculate temporary vectorial force */
1725             tx               = _mm256_mul_pd(fscal,dx20);
1726             ty               = _mm256_mul_pd(fscal,dy20);
1727             tz               = _mm256_mul_pd(fscal,dz20);
1728
1729             /* Update vectorial force */
1730             fix2             = _mm256_add_pd(fix2,tx);
1731             fiy2             = _mm256_add_pd(fiy2,ty);
1732             fiz2             = _mm256_add_pd(fiz2,tz);
1733
1734             fjx0             = _mm256_add_pd(fjx0,tx);
1735             fjy0             = _mm256_add_pd(fjy0,ty);
1736             fjz0             = _mm256_add_pd(fjz0,tz);
1737
1738             /**************************
1739              * CALCULATE INTERACTIONS *
1740              **************************/
1741
1742             r21              = _mm256_mul_pd(rsq21,rinv21);
1743
1744             /* Calculate table index by multiplying r with table scale and truncate to integer */
1745             rt               = _mm256_mul_pd(r21,vftabscale);
1746             vfitab           = _mm256_cvttpd_epi32(rt);
1747             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1748             vfitab           = _mm_slli_epi32(vfitab,2);
1749
1750             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1751             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1752             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1753             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1754             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1755             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1756             Heps             = _mm256_mul_pd(vfeps,H);
1757             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1758             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1759             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
1760
1761             fscal            = felec;
1762
1763             /* Calculate temporary vectorial force */
1764             tx               = _mm256_mul_pd(fscal,dx21);
1765             ty               = _mm256_mul_pd(fscal,dy21);
1766             tz               = _mm256_mul_pd(fscal,dz21);
1767
1768             /* Update vectorial force */
1769             fix2             = _mm256_add_pd(fix2,tx);
1770             fiy2             = _mm256_add_pd(fiy2,ty);
1771             fiz2             = _mm256_add_pd(fiz2,tz);
1772
1773             fjx1             = _mm256_add_pd(fjx1,tx);
1774             fjy1             = _mm256_add_pd(fjy1,ty);
1775             fjz1             = _mm256_add_pd(fjz1,tz);
1776
1777             /**************************
1778              * CALCULATE INTERACTIONS *
1779              **************************/
1780
1781             r22              = _mm256_mul_pd(rsq22,rinv22);
1782
1783             /* Calculate table index by multiplying r with table scale and truncate to integer */
1784             rt               = _mm256_mul_pd(r22,vftabscale);
1785             vfitab           = _mm256_cvttpd_epi32(rt);
1786             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1787             vfitab           = _mm_slli_epi32(vfitab,2);
1788
1789             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1790             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1791             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1792             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1793             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1794             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1795             Heps             = _mm256_mul_pd(vfeps,H);
1796             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1797             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1798             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
1799
1800             fscal            = felec;
1801
1802             /* Calculate temporary vectorial force */
1803             tx               = _mm256_mul_pd(fscal,dx22);
1804             ty               = _mm256_mul_pd(fscal,dy22);
1805             tz               = _mm256_mul_pd(fscal,dz22);
1806
1807             /* Update vectorial force */
1808             fix2             = _mm256_add_pd(fix2,tx);
1809             fiy2             = _mm256_add_pd(fiy2,ty);
1810             fiz2             = _mm256_add_pd(fiz2,tz);
1811
1812             fjx2             = _mm256_add_pd(fjx2,tx);
1813             fjy2             = _mm256_add_pd(fjy2,ty);
1814             fjz2             = _mm256_add_pd(fjz2,tz);
1815
1816             fjptrA             = f+j_coord_offsetA;
1817             fjptrB             = f+j_coord_offsetB;
1818             fjptrC             = f+j_coord_offsetC;
1819             fjptrD             = f+j_coord_offsetD;
1820
1821             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1822                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1823
1824             /* Inner loop uses 351 flops */
1825         }
1826
1827         if(jidx<j_index_end)
1828         {
1829
1830             /* Get j neighbor index, and coordinate index */
1831             jnrlistA         = jjnr[jidx];
1832             jnrlistB         = jjnr[jidx+1];
1833             jnrlistC         = jjnr[jidx+2];
1834             jnrlistD         = jjnr[jidx+3];
1835             /* Sign of each element will be negative for non-real atoms.
1836              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1837              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1838              */
1839             tmpmask0 = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1840
1841             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1842             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1843             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1844
1845             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1846             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1847             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1848             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1849             j_coord_offsetA  = DIM*jnrA;
1850             j_coord_offsetB  = DIM*jnrB;
1851             j_coord_offsetC  = DIM*jnrC;
1852             j_coord_offsetD  = DIM*jnrD;
1853
1854             /* load j atom coordinates */
1855             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1856                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1857                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1858
1859             /* Calculate displacement vector */
1860             dx00             = _mm256_sub_pd(ix0,jx0);
1861             dy00             = _mm256_sub_pd(iy0,jy0);
1862             dz00             = _mm256_sub_pd(iz0,jz0);
1863             dx01             = _mm256_sub_pd(ix0,jx1);
1864             dy01             = _mm256_sub_pd(iy0,jy1);
1865             dz01             = _mm256_sub_pd(iz0,jz1);
1866             dx02             = _mm256_sub_pd(ix0,jx2);
1867             dy02             = _mm256_sub_pd(iy0,jy2);
1868             dz02             = _mm256_sub_pd(iz0,jz2);
1869             dx10             = _mm256_sub_pd(ix1,jx0);
1870             dy10             = _mm256_sub_pd(iy1,jy0);
1871             dz10             = _mm256_sub_pd(iz1,jz0);
1872             dx11             = _mm256_sub_pd(ix1,jx1);
1873             dy11             = _mm256_sub_pd(iy1,jy1);
1874             dz11             = _mm256_sub_pd(iz1,jz1);
1875             dx12             = _mm256_sub_pd(ix1,jx2);
1876             dy12             = _mm256_sub_pd(iy1,jy2);
1877             dz12             = _mm256_sub_pd(iz1,jz2);
1878             dx20             = _mm256_sub_pd(ix2,jx0);
1879             dy20             = _mm256_sub_pd(iy2,jy0);
1880             dz20             = _mm256_sub_pd(iz2,jz0);
1881             dx21             = _mm256_sub_pd(ix2,jx1);
1882             dy21             = _mm256_sub_pd(iy2,jy1);
1883             dz21             = _mm256_sub_pd(iz2,jz1);
1884             dx22             = _mm256_sub_pd(ix2,jx2);
1885             dy22             = _mm256_sub_pd(iy2,jy2);
1886             dz22             = _mm256_sub_pd(iz2,jz2);
1887
1888             /* Calculate squared distance and things based on it */
1889             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1890             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1891             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1892             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1893             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1894             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1895             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1896             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1897             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1898
1899             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1900             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1901             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1902             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1903             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1904             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1905             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1906             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1907             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1908
1909             fjx0             = _mm256_setzero_pd();
1910             fjy0             = _mm256_setzero_pd();
1911             fjz0             = _mm256_setzero_pd();
1912             fjx1             = _mm256_setzero_pd();
1913             fjy1             = _mm256_setzero_pd();
1914             fjz1             = _mm256_setzero_pd();
1915             fjx2             = _mm256_setzero_pd();
1916             fjy2             = _mm256_setzero_pd();
1917             fjz2             = _mm256_setzero_pd();
1918
1919             /**************************
1920              * CALCULATE INTERACTIONS *
1921              **************************/
1922
1923             r00              = _mm256_mul_pd(rsq00,rinv00);
1924             r00              = _mm256_andnot_pd(dummy_mask,r00);
1925
1926             /* Calculate table index by multiplying r with table scale and truncate to integer */
1927             rt               = _mm256_mul_pd(r00,vftabscale);
1928             vfitab           = _mm256_cvttpd_epi32(rt);
1929             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1930             vfitab           = _mm_slli_epi32(vfitab,2);
1931
1932             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1933             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1934             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1935             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1936             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1937             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1938             Heps             = _mm256_mul_pd(vfeps,H);
1939             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1940             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1941             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq00,FF),_mm256_mul_pd(vftabscale,rinv00)));
1942
1943             fscal            = felec;
1944
1945             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1946
1947             /* Calculate temporary vectorial force */
1948             tx               = _mm256_mul_pd(fscal,dx00);
1949             ty               = _mm256_mul_pd(fscal,dy00);
1950             tz               = _mm256_mul_pd(fscal,dz00);
1951
1952             /* Update vectorial force */
1953             fix0             = _mm256_add_pd(fix0,tx);
1954             fiy0             = _mm256_add_pd(fiy0,ty);
1955             fiz0             = _mm256_add_pd(fiz0,tz);
1956
1957             fjx0             = _mm256_add_pd(fjx0,tx);
1958             fjy0             = _mm256_add_pd(fjy0,ty);
1959             fjz0             = _mm256_add_pd(fjz0,tz);
1960
1961             /**************************
1962              * CALCULATE INTERACTIONS *
1963              **************************/
1964
1965             r01              = _mm256_mul_pd(rsq01,rinv01);
1966             r01              = _mm256_andnot_pd(dummy_mask,r01);
1967
1968             /* Calculate table index by multiplying r with table scale and truncate to integer */
1969             rt               = _mm256_mul_pd(r01,vftabscale);
1970             vfitab           = _mm256_cvttpd_epi32(rt);
1971             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
1972             vfitab           = _mm_slli_epi32(vfitab,2);
1973
1974             /* CUBIC SPLINE TABLE ELECTROSTATICS */
1975             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1976             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1977             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
1978             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
1979             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
1980             Heps             = _mm256_mul_pd(vfeps,H);
1981             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
1982             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
1983             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq01,FF),_mm256_mul_pd(vftabscale,rinv01)));
1984
1985             fscal            = felec;
1986
1987             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1988
1989             /* Calculate temporary vectorial force */
1990             tx               = _mm256_mul_pd(fscal,dx01);
1991             ty               = _mm256_mul_pd(fscal,dy01);
1992             tz               = _mm256_mul_pd(fscal,dz01);
1993
1994             /* Update vectorial force */
1995             fix0             = _mm256_add_pd(fix0,tx);
1996             fiy0             = _mm256_add_pd(fiy0,ty);
1997             fiz0             = _mm256_add_pd(fiz0,tz);
1998
1999             fjx1             = _mm256_add_pd(fjx1,tx);
2000             fjy1             = _mm256_add_pd(fjy1,ty);
2001             fjz1             = _mm256_add_pd(fjz1,tz);
2002
2003             /**************************
2004              * CALCULATE INTERACTIONS *
2005              **************************/
2006
2007             r02              = _mm256_mul_pd(rsq02,rinv02);
2008             r02              = _mm256_andnot_pd(dummy_mask,r02);
2009
2010             /* Calculate table index by multiplying r with table scale and truncate to integer */
2011             rt               = _mm256_mul_pd(r02,vftabscale);
2012             vfitab           = _mm256_cvttpd_epi32(rt);
2013             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2014             vfitab           = _mm_slli_epi32(vfitab,2);
2015
2016             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2017             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2018             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2019             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2020             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2021             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2022             Heps             = _mm256_mul_pd(vfeps,H);
2023             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2024             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2025             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq02,FF),_mm256_mul_pd(vftabscale,rinv02)));
2026
2027             fscal            = felec;
2028
2029             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2030
2031             /* Calculate temporary vectorial force */
2032             tx               = _mm256_mul_pd(fscal,dx02);
2033             ty               = _mm256_mul_pd(fscal,dy02);
2034             tz               = _mm256_mul_pd(fscal,dz02);
2035
2036             /* Update vectorial force */
2037             fix0             = _mm256_add_pd(fix0,tx);
2038             fiy0             = _mm256_add_pd(fiy0,ty);
2039             fiz0             = _mm256_add_pd(fiz0,tz);
2040
2041             fjx2             = _mm256_add_pd(fjx2,tx);
2042             fjy2             = _mm256_add_pd(fjy2,ty);
2043             fjz2             = _mm256_add_pd(fjz2,tz);
2044
2045             /**************************
2046              * CALCULATE INTERACTIONS *
2047              **************************/
2048
2049             r10              = _mm256_mul_pd(rsq10,rinv10);
2050             r10              = _mm256_andnot_pd(dummy_mask,r10);
2051
2052             /* Calculate table index by multiplying r with table scale and truncate to integer */
2053             rt               = _mm256_mul_pd(r10,vftabscale);
2054             vfitab           = _mm256_cvttpd_epi32(rt);
2055             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2056             vfitab           = _mm_slli_epi32(vfitab,2);
2057
2058             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2059             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2060             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2061             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2062             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2063             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2064             Heps             = _mm256_mul_pd(vfeps,H);
2065             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2066             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2067             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq10,FF),_mm256_mul_pd(vftabscale,rinv10)));
2068
2069             fscal            = felec;
2070
2071             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2072
2073             /* Calculate temporary vectorial force */
2074             tx               = _mm256_mul_pd(fscal,dx10);
2075             ty               = _mm256_mul_pd(fscal,dy10);
2076             tz               = _mm256_mul_pd(fscal,dz10);
2077
2078             /* Update vectorial force */
2079             fix1             = _mm256_add_pd(fix1,tx);
2080             fiy1             = _mm256_add_pd(fiy1,ty);
2081             fiz1             = _mm256_add_pd(fiz1,tz);
2082
2083             fjx0             = _mm256_add_pd(fjx0,tx);
2084             fjy0             = _mm256_add_pd(fjy0,ty);
2085             fjz0             = _mm256_add_pd(fjz0,tz);
2086
2087             /**************************
2088              * CALCULATE INTERACTIONS *
2089              **************************/
2090
2091             r11              = _mm256_mul_pd(rsq11,rinv11);
2092             r11              = _mm256_andnot_pd(dummy_mask,r11);
2093
2094             /* Calculate table index by multiplying r with table scale and truncate to integer */
2095             rt               = _mm256_mul_pd(r11,vftabscale);
2096             vfitab           = _mm256_cvttpd_epi32(rt);
2097             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2098             vfitab           = _mm_slli_epi32(vfitab,2);
2099
2100             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2101             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2102             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2103             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2104             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2105             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2106             Heps             = _mm256_mul_pd(vfeps,H);
2107             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2108             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2109             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq11,FF),_mm256_mul_pd(vftabscale,rinv11)));
2110
2111             fscal            = felec;
2112
2113             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2114
2115             /* Calculate temporary vectorial force */
2116             tx               = _mm256_mul_pd(fscal,dx11);
2117             ty               = _mm256_mul_pd(fscal,dy11);
2118             tz               = _mm256_mul_pd(fscal,dz11);
2119
2120             /* Update vectorial force */
2121             fix1             = _mm256_add_pd(fix1,tx);
2122             fiy1             = _mm256_add_pd(fiy1,ty);
2123             fiz1             = _mm256_add_pd(fiz1,tz);
2124
2125             fjx1             = _mm256_add_pd(fjx1,tx);
2126             fjy1             = _mm256_add_pd(fjy1,ty);
2127             fjz1             = _mm256_add_pd(fjz1,tz);
2128
2129             /**************************
2130              * CALCULATE INTERACTIONS *
2131              **************************/
2132
2133             r12              = _mm256_mul_pd(rsq12,rinv12);
2134             r12              = _mm256_andnot_pd(dummy_mask,r12);
2135
2136             /* Calculate table index by multiplying r with table scale and truncate to integer */
2137             rt               = _mm256_mul_pd(r12,vftabscale);
2138             vfitab           = _mm256_cvttpd_epi32(rt);
2139             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2140             vfitab           = _mm_slli_epi32(vfitab,2);
2141
2142             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2143             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2144             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2145             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2146             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2147             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2148             Heps             = _mm256_mul_pd(vfeps,H);
2149             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2150             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2151             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq12,FF),_mm256_mul_pd(vftabscale,rinv12)));
2152
2153             fscal            = felec;
2154
2155             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2156
2157             /* Calculate temporary vectorial force */
2158             tx               = _mm256_mul_pd(fscal,dx12);
2159             ty               = _mm256_mul_pd(fscal,dy12);
2160             tz               = _mm256_mul_pd(fscal,dz12);
2161
2162             /* Update vectorial force */
2163             fix1             = _mm256_add_pd(fix1,tx);
2164             fiy1             = _mm256_add_pd(fiy1,ty);
2165             fiz1             = _mm256_add_pd(fiz1,tz);
2166
2167             fjx2             = _mm256_add_pd(fjx2,tx);
2168             fjy2             = _mm256_add_pd(fjy2,ty);
2169             fjz2             = _mm256_add_pd(fjz2,tz);
2170
2171             /**************************
2172              * CALCULATE INTERACTIONS *
2173              **************************/
2174
2175             r20              = _mm256_mul_pd(rsq20,rinv20);
2176             r20              = _mm256_andnot_pd(dummy_mask,r20);
2177
2178             /* Calculate table index by multiplying r with table scale and truncate to integer */
2179             rt               = _mm256_mul_pd(r20,vftabscale);
2180             vfitab           = _mm256_cvttpd_epi32(rt);
2181             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2182             vfitab           = _mm_slli_epi32(vfitab,2);
2183
2184             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2185             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2186             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2187             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2188             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2189             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2190             Heps             = _mm256_mul_pd(vfeps,H);
2191             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2192             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2193             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq20,FF),_mm256_mul_pd(vftabscale,rinv20)));
2194
2195             fscal            = felec;
2196
2197             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2198
2199             /* Calculate temporary vectorial force */
2200             tx               = _mm256_mul_pd(fscal,dx20);
2201             ty               = _mm256_mul_pd(fscal,dy20);
2202             tz               = _mm256_mul_pd(fscal,dz20);
2203
2204             /* Update vectorial force */
2205             fix2             = _mm256_add_pd(fix2,tx);
2206             fiy2             = _mm256_add_pd(fiy2,ty);
2207             fiz2             = _mm256_add_pd(fiz2,tz);
2208
2209             fjx0             = _mm256_add_pd(fjx0,tx);
2210             fjy0             = _mm256_add_pd(fjy0,ty);
2211             fjz0             = _mm256_add_pd(fjz0,tz);
2212
2213             /**************************
2214              * CALCULATE INTERACTIONS *
2215              **************************/
2216
2217             r21              = _mm256_mul_pd(rsq21,rinv21);
2218             r21              = _mm256_andnot_pd(dummy_mask,r21);
2219
2220             /* Calculate table index by multiplying r with table scale and truncate to integer */
2221             rt               = _mm256_mul_pd(r21,vftabscale);
2222             vfitab           = _mm256_cvttpd_epi32(rt);
2223             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2224             vfitab           = _mm_slli_epi32(vfitab,2);
2225
2226             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2227             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2228             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2229             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2230             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2231             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2232             Heps             = _mm256_mul_pd(vfeps,H);
2233             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2234             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2235             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq21,FF),_mm256_mul_pd(vftabscale,rinv21)));
2236
2237             fscal            = felec;
2238
2239             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2240
2241             /* Calculate temporary vectorial force */
2242             tx               = _mm256_mul_pd(fscal,dx21);
2243             ty               = _mm256_mul_pd(fscal,dy21);
2244             tz               = _mm256_mul_pd(fscal,dz21);
2245
2246             /* Update vectorial force */
2247             fix2             = _mm256_add_pd(fix2,tx);
2248             fiy2             = _mm256_add_pd(fiy2,ty);
2249             fiz2             = _mm256_add_pd(fiz2,tz);
2250
2251             fjx1             = _mm256_add_pd(fjx1,tx);
2252             fjy1             = _mm256_add_pd(fjy1,ty);
2253             fjz1             = _mm256_add_pd(fjz1,tz);
2254
2255             /**************************
2256              * CALCULATE INTERACTIONS *
2257              **************************/
2258
2259             r22              = _mm256_mul_pd(rsq22,rinv22);
2260             r22              = _mm256_andnot_pd(dummy_mask,r22);
2261
2262             /* Calculate table index by multiplying r with table scale and truncate to integer */
2263             rt               = _mm256_mul_pd(r22,vftabscale);
2264             vfitab           = _mm256_cvttpd_epi32(rt);
2265             vfeps            = _mm256_sub_pd(rt,_mm256_round_pd(rt, _MM_FROUND_FLOOR));
2266             vfitab           = _mm_slli_epi32(vfitab,2);
2267
2268             /* CUBIC SPLINE TABLE ELECTROSTATICS */
2269             Y                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
2270             F                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
2271             G                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,2) );
2272             H                = _mm256_load_pd( vftab + _mm_extract_epi32(vfitab,3) );
2273             GMX_MM256_FULLTRANSPOSE4_PD(Y,F,G,H);
2274             Heps             = _mm256_mul_pd(vfeps,H);
2275             Fp               = _mm256_add_pd(F,_mm256_mul_pd(vfeps,_mm256_add_pd(G,Heps)));
2276             FF               = _mm256_add_pd(Fp,_mm256_mul_pd(vfeps,_mm256_add_pd(G,_mm256_add_pd(Heps,Heps))));
2277             felec            = _mm256_xor_pd(signbit,_mm256_mul_pd(_mm256_mul_pd(qq22,FF),_mm256_mul_pd(vftabscale,rinv22)));
2278
2279             fscal            = felec;
2280
2281             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2282
2283             /* Calculate temporary vectorial force */
2284             tx               = _mm256_mul_pd(fscal,dx22);
2285             ty               = _mm256_mul_pd(fscal,dy22);
2286             tz               = _mm256_mul_pd(fscal,dz22);
2287
2288             /* Update vectorial force */
2289             fix2             = _mm256_add_pd(fix2,tx);
2290             fiy2             = _mm256_add_pd(fiy2,ty);
2291             fiz2             = _mm256_add_pd(fiz2,tz);
2292
2293             fjx2             = _mm256_add_pd(fjx2,tx);
2294             fjy2             = _mm256_add_pd(fjy2,ty);
2295             fjz2             = _mm256_add_pd(fjz2,tz);
2296
2297             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2298             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2299             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2300             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2301
2302             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2303                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2304
2305             /* Inner loop uses 360 flops */
2306         }
2307
2308         /* End of innermost loop */
2309
2310         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2311                                                  f+i_coord_offset,fshift+i_shift_offset);
2312
2313         /* Increment number of inner iterations */
2314         inneriter                  += j_index_end - j_index_start;
2315
2316         /* Outer loop uses 18 flops */
2317     }
2318
2319     /* Increment number of outer iterations */
2320     outeriter        += nri;
2321
2322     /* Update outer/inner flops */
2323
2324     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*360);
2325 }