src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_double/nb_kernel_ElecRFCut_VdwNone_GeomW3W3_avx_256_double.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_double kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_avx_256_double.h"
  34 #include "kernelutil_x86_avx_256_double.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_avx_256_double
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            None
  40  * Geometry:                   Water3-Water3
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_avx_256_double
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  63     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  64     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  65     real             rcutoff_scalar;
  66     real             *shiftvec,*fshift,*x,*f;
  67     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  68     real             scratch[4*DIM];
  69     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  70     real *           vdwioffsetptr0;
  71     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  72     real *           vdwioffsetptr1;
  73     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  74     real *           vdwioffsetptr2;
  75     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  76     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  77     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  78     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  79     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  80     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  81     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  82     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  83     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  84     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  85     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  86     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  89     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
  92     real             *charge;
  93     __m256d          dummy_mask,cutoff_mask;
  94     __m128           tmpmask0,tmpmask1;
  95     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
  96     __m256d          one     = _mm256_set1_pd(1.0);
  97     __m256d          two     = _mm256_set1_pd(2.0);
  98     x                = xx[0];
  99     f                = ff[0];
 100
 101     nri              = nlist->nri;
 102     iinr             = nlist->iinr;
 103     jindex           = nlist->jindex;
 104     jjnr             = nlist->jjnr;
 105     shiftidx         = nlist->shift;
 106     gid              = nlist->gid;
 107     shiftvec         = fr->shift_vec[0];
 108     fshift           = fr->fshift[0];
 109     facel            = _mm256_set1_pd(fr->epsfac);
 110     charge           = mdatoms->chargeA;
 111     krf              = _mm256_set1_pd(fr->ic->k_rf);
 112     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
 113     crf              = _mm256_set1_pd(fr->ic->c_rf);
 114
 115     /* Setup water-specific parameters */
 116     inr              = nlist->iinr[0];
 117     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
 118     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
 119     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
 120
 121     jq0              = _mm256_set1_pd(charge[inr+0]);
 122     jq1              = _mm256_set1_pd(charge[inr+1]);
 123     jq2              = _mm256_set1_pd(charge[inr+2]);
 124     qq00             = _mm256_mul_pd(iq0,jq0);
 125     qq01             = _mm256_mul_pd(iq0,jq1);
 126     qq02             = _mm256_mul_pd(iq0,jq2);
 127     qq10             = _mm256_mul_pd(iq1,jq0);
 128     qq11             = _mm256_mul_pd(iq1,jq1);
 129     qq12             = _mm256_mul_pd(iq1,jq2);
 130     qq20             = _mm256_mul_pd(iq2,jq0);
 131     qq21             = _mm256_mul_pd(iq2,jq1);
 132     qq22             = _mm256_mul_pd(iq2,jq2);
 133
 134     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 135     rcutoff_scalar   = fr->rcoulomb;
 136     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
 137     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
 138
 139     /* Avoid stupid compiler warnings */
 140     jnrA = jnrB = jnrC = jnrD = 0;
 141     j_coord_offsetA = 0;
 142     j_coord_offsetB = 0;
 143     j_coord_offsetC = 0;
 144     j_coord_offsetD = 0;
 145
 146     outeriter        = 0;
 147     inneriter        = 0;
 148
 149     for(iidx=0;iidx<4*DIM;iidx++)
 150     {
 151         scratch[iidx] = 0.0;
 152     }
 153
 154     /* Start outer loop over neighborlists */
 155     for(iidx=0; iidx<nri; iidx++)
 156     {
 157         /* Load shift vector for this list */
 158         i_shift_offset   = DIM*shiftidx[iidx];
 159
 160         /* Load limits for loop over neighbors */
 161         j_index_start    = jindex[iidx];
 162         j_index_end      = jindex[iidx+1];
 163
 164         /* Get outer coordinate index */
 165         inr              = iinr[iidx];
 166         i_coord_offset   = DIM*inr;
 167
 168         /* Load i particle coords and add shift vector */
 169         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 170                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 171
 172         fix0             = _mm256_setzero_pd();
 173         fiy0             = _mm256_setzero_pd();
 174         fiz0             = _mm256_setzero_pd();
 175         fix1             = _mm256_setzero_pd();
 176         fiy1             = _mm256_setzero_pd();
 177         fiz1             = _mm256_setzero_pd();
 178         fix2             = _mm256_setzero_pd();
 179         fiy2             = _mm256_setzero_pd();
 180         fiz2             = _mm256_setzero_pd();
 181
 182         /* Reset potential sums */
 183         velecsum         = _mm256_setzero_pd();
 184
 185         /* Start inner kernel loop */
 186         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 187         {
 188
 189             /* Get j neighbor index, and coordinate index */
 190             jnrA             = jjnr[jidx];
 191             jnrB             = jjnr[jidx+1];
 192             jnrC             = jjnr[jidx+2];
 193             jnrD             = jjnr[jidx+3];
 194             j_coord_offsetA  = DIM*jnrA;
 195             j_coord_offsetB  = DIM*jnrB;
 196             j_coord_offsetC  = DIM*jnrC;
 197             j_coord_offsetD  = DIM*jnrD;
 198
 199             /* load j atom coordinates */
 200             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 201                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 202                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 203
 204             /* Calculate displacement vector */
 205             dx00             = _mm256_sub_pd(ix0,jx0);
 206             dy00             = _mm256_sub_pd(iy0,jy0);
 207             dz00             = _mm256_sub_pd(iz0,jz0);
 208             dx01             = _mm256_sub_pd(ix0,jx1);
 209             dy01             = _mm256_sub_pd(iy0,jy1);
 210             dz01             = _mm256_sub_pd(iz0,jz1);
 211             dx02             = _mm256_sub_pd(ix0,jx2);
 212             dy02             = _mm256_sub_pd(iy0,jy2);
 213             dz02             = _mm256_sub_pd(iz0,jz2);
 214             dx10             = _mm256_sub_pd(ix1,jx0);
 215             dy10             = _mm256_sub_pd(iy1,jy0);
 216             dz10             = _mm256_sub_pd(iz1,jz0);
 217             dx11             = _mm256_sub_pd(ix1,jx1);
 218             dy11             = _mm256_sub_pd(iy1,jy1);
 219             dz11             = _mm256_sub_pd(iz1,jz1);
 220             dx12             = _mm256_sub_pd(ix1,jx2);
 221             dy12             = _mm256_sub_pd(iy1,jy2);
 222             dz12             = _mm256_sub_pd(iz1,jz2);
 223             dx20             = _mm256_sub_pd(ix2,jx0);
 224             dy20             = _mm256_sub_pd(iy2,jy0);
 225             dz20             = _mm256_sub_pd(iz2,jz0);
 226             dx21             = _mm256_sub_pd(ix2,jx1);
 227             dy21             = _mm256_sub_pd(iy2,jy1);
 228             dz21             = _mm256_sub_pd(iz2,jz1);
 229             dx22             = _mm256_sub_pd(ix2,jx2);
 230             dy22             = _mm256_sub_pd(iy2,jy2);
 231             dz22             = _mm256_sub_pd(iz2,jz2);
 232
 233             /* Calculate squared distance and things based on it */
 234             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 235             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 236             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 237             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 238             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 239             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 240             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 241             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 242             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 243
 244             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 245             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 246             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 247             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 248             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 249             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 250             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 251             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 252             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 253
 254             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 255             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 256             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 257             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 258             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 259             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 260             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 261             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 262             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 263
 264             fjx0             = _mm256_setzero_pd();
 265             fjy0             = _mm256_setzero_pd();
 266             fjz0             = _mm256_setzero_pd();
 267             fjx1             = _mm256_setzero_pd();
 268             fjy1             = _mm256_setzero_pd();
 269             fjz1             = _mm256_setzero_pd();
 270             fjx2             = _mm256_setzero_pd();
 271             fjy2             = _mm256_setzero_pd();
 272             fjz2             = _mm256_setzero_pd();
 273
 274             /**************************
 275              * CALCULATE INTERACTIONS *
 276              **************************/
 277
 278             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 279             {
 280
 281             /* REACTION-FIELD ELECTROSTATICS */
 282             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 283             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 284
 285             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 286
 287             /* Update potential sum for this i atom from the interaction with this j atom. */
 288             velec            = _mm256_and_pd(velec,cutoff_mask);
 289             velecsum         = _mm256_add_pd(velecsum,velec);
 290
 291             fscal            = felec;
 292
 293             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 294
 295             /* Calculate temporary vectorial force */
 296             tx               = _mm256_mul_pd(fscal,dx00);
 297             ty               = _mm256_mul_pd(fscal,dy00);
 298             tz               = _mm256_mul_pd(fscal,dz00);
 299
 300             /* Update vectorial force */
 301             fix0             = _mm256_add_pd(fix0,tx);
 302             fiy0             = _mm256_add_pd(fiy0,ty);
 303             fiz0             = _mm256_add_pd(fiz0,tz);
 304
 305             fjx0             = _mm256_add_pd(fjx0,tx);
 306             fjy0             = _mm256_add_pd(fjy0,ty);
 307             fjz0             = _mm256_add_pd(fjz0,tz);
 308
 309             }
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 316             {
 317
 318             /* REACTION-FIELD ELECTROSTATICS */
 319             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 320             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 321
 322             cutoff_mask      = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             velec            = _mm256_and_pd(velec,cutoff_mask);
 326             velecsum         = _mm256_add_pd(velecsum,velec);
 327
 328             fscal            = felec;
 329
 330             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm256_mul_pd(fscal,dx01);
 334             ty               = _mm256_mul_pd(fscal,dy01);
 335             tz               = _mm256_mul_pd(fscal,dz01);
 336
 337             /* Update vectorial force */
 338             fix0             = _mm256_add_pd(fix0,tx);
 339             fiy0             = _mm256_add_pd(fiy0,ty);
 340             fiz0             = _mm256_add_pd(fiz0,tz);
 341
 342             fjx1             = _mm256_add_pd(fjx1,tx);
 343             fjy1             = _mm256_add_pd(fjy1,ty);
 344             fjz1             = _mm256_add_pd(fjz1,tz);
 345
 346             }
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 353             {
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 357             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 358
 359             cutoff_mask      = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velec            = _mm256_and_pd(velec,cutoff_mask);
 363             velecsum         = _mm256_add_pd(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm256_mul_pd(fscal,dx02);
 371             ty               = _mm256_mul_pd(fscal,dy02);
 372             tz               = _mm256_mul_pd(fscal,dz02);
 373
 374             /* Update vectorial force */
 375             fix0             = _mm256_add_pd(fix0,tx);
 376             fiy0             = _mm256_add_pd(fiy0,ty);
 377             fiz0             = _mm256_add_pd(fiz0,tz);
 378
 379             fjx2             = _mm256_add_pd(fjx2,tx);
 380             fjy2             = _mm256_add_pd(fjy2,ty);
 381             fjz2             = _mm256_add_pd(fjz2,tz);
 382
 383             }
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 390             {
 391
 392             /* REACTION-FIELD ELECTROSTATICS */
 393             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 394             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 395
 396             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velec            = _mm256_and_pd(velec,cutoff_mask);
 400             velecsum         = _mm256_add_pd(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm256_mul_pd(fscal,dx10);
 408             ty               = _mm256_mul_pd(fscal,dy10);
 409             tz               = _mm256_mul_pd(fscal,dz10);
 410
 411             /* Update vectorial force */
 412             fix1             = _mm256_add_pd(fix1,tx);
 413             fiy1             = _mm256_add_pd(fiy1,ty);
 414             fiz1             = _mm256_add_pd(fiz1,tz);
 415
 416             fjx0             = _mm256_add_pd(fjx0,tx);
 417             fjy0             = _mm256_add_pd(fjy0,ty);
 418             fjz0             = _mm256_add_pd(fjz0,tz);
 419
 420             }
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 427             {
 428
 429             /* REACTION-FIELD ELECTROSTATICS */
 430             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 431             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 432
 433             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
 434
 435             /* Update potential sum for this i atom from the interaction with this j atom. */
 436             velec            = _mm256_and_pd(velec,cutoff_mask);
 437             velecsum         = _mm256_add_pd(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = _mm256_mul_pd(fscal,dx11);
 445             ty               = _mm256_mul_pd(fscal,dy11);
 446             tz               = _mm256_mul_pd(fscal,dz11);
 447
 448             /* Update vectorial force */
 449             fix1             = _mm256_add_pd(fix1,tx);
 450             fiy1             = _mm256_add_pd(fiy1,ty);
 451             fiz1             = _mm256_add_pd(fiz1,tz);
 452
 453             fjx1             = _mm256_add_pd(fjx1,tx);
 454             fjy1             = _mm256_add_pd(fjy1,ty);
 455             fjz1             = _mm256_add_pd(fjz1,tz);
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 464             {
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 468             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 469
 470             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velec            = _mm256_and_pd(velec,cutoff_mask);
 474             velecsum         = _mm256_add_pd(velecsum,velec);
 475
 476             fscal            = felec;
 477
 478             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = _mm256_mul_pd(fscal,dx12);
 482             ty               = _mm256_mul_pd(fscal,dy12);
 483             tz               = _mm256_mul_pd(fscal,dz12);
 484
 485             /* Update vectorial force */
 486             fix1             = _mm256_add_pd(fix1,tx);
 487             fiy1             = _mm256_add_pd(fiy1,ty);
 488             fiz1             = _mm256_add_pd(fiz1,tz);
 489
 490             fjx2             = _mm256_add_pd(fjx2,tx);
 491             fjy2             = _mm256_add_pd(fjy2,ty);
 492             fjz2             = _mm256_add_pd(fjz2,tz);
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 501             {
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 505             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 506
 507             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 508
 509             /* Update potential sum for this i atom from the interaction with this j atom. */
 510             velec            = _mm256_and_pd(velec,cutoff_mask);
 511             velecsum         = _mm256_add_pd(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm256_mul_pd(fscal,dx20);
 519             ty               = _mm256_mul_pd(fscal,dy20);
 520             tz               = _mm256_mul_pd(fscal,dz20);
 521
 522             /* Update vectorial force */
 523             fix2             = _mm256_add_pd(fix2,tx);
 524             fiy2             = _mm256_add_pd(fiy2,ty);
 525             fiz2             = _mm256_add_pd(fiz2,tz);
 526
 527             fjx0             = _mm256_add_pd(fjx0,tx);
 528             fjy0             = _mm256_add_pd(fjy0,ty);
 529             fjz0             = _mm256_add_pd(fjz0,tz);
 530
 531             }
 532
 533             /**************************
 534              * CALCULATE INTERACTIONS *
 535              **************************/
 536
 537             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 538             {
 539
 540             /* REACTION-FIELD ELECTROSTATICS */
 541             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
 542             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
 543
 544             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
 545
 546             /* Update potential sum for this i atom from the interaction with this j atom. */
 547             velec            = _mm256_and_pd(velec,cutoff_mask);
 548             velecsum         = _mm256_add_pd(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = _mm256_mul_pd(fscal,dx21);
 556             ty               = _mm256_mul_pd(fscal,dy21);
 557             tz               = _mm256_mul_pd(fscal,dz21);
 558
 559             /* Update vectorial force */
 560             fix2             = _mm256_add_pd(fix2,tx);
 561             fiy2             = _mm256_add_pd(fiy2,ty);
 562             fiz2             = _mm256_add_pd(fiz2,tz);
 563
 564             fjx1             = _mm256_add_pd(fjx1,tx);
 565             fjy1             = _mm256_add_pd(fjy1,ty);
 566             fjz1             = _mm256_add_pd(fjz1,tz);
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 575             {
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
 579             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
 580
 581             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velec            = _mm256_and_pd(velec,cutoff_mask);
 585             velecsum         = _mm256_add_pd(velecsum,velec);
 586
 587             fscal            = felec;
 588
 589             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = _mm256_mul_pd(fscal,dx22);
 593             ty               = _mm256_mul_pd(fscal,dy22);
 594             tz               = _mm256_mul_pd(fscal,dz22);
 595
 596             /* Update vectorial force */
 597             fix2             = _mm256_add_pd(fix2,tx);
 598             fiy2             = _mm256_add_pd(fiy2,ty);
 599             fiz2             = _mm256_add_pd(fiz2,tz);
 600
 601             fjx2             = _mm256_add_pd(fjx2,tx);
 602             fjy2             = _mm256_add_pd(fjy2,ty);
 603             fjz2             = _mm256_add_pd(fjz2,tz);
 604
 605             }
 606
 607             fjptrA             = f+j_coord_offsetA;
 608             fjptrB             = f+j_coord_offsetB;
 609             fjptrC             = f+j_coord_offsetC;
 610             fjptrD             = f+j_coord_offsetD;
 611
 612             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
 613                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 614
 615             /* Inner loop uses 324 flops */
 616         }
 617
 618         if(jidx<j_index_end)
 619         {
 620
 621             /* Get j neighbor index, and coordinate index */
 622             jnrlistA         = jjnr[jidx];
 623             jnrlistB         = jjnr[jidx+1];
 624             jnrlistC         = jjnr[jidx+2];
 625             jnrlistD         = jjnr[jidx+3];
 626             /* Sign of each element will be negative for non-real atoms.
 627              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 628              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
 629              */
 630             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 631
 632             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
 633             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
 634             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
 635
 636             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 637             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 638             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 639             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 640             j_coord_offsetA  = DIM*jnrA;
 641             j_coord_offsetB  = DIM*jnrB;
 642             j_coord_offsetC  = DIM*jnrC;
 643             j_coord_offsetD  = DIM*jnrD;
 644
 645             /* load j atom coordinates */
 646             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 647                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 648                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 649
 650             /* Calculate displacement vector */
 651             dx00             = _mm256_sub_pd(ix0,jx0);
 652             dy00             = _mm256_sub_pd(iy0,jy0);
 653             dz00             = _mm256_sub_pd(iz0,jz0);
 654             dx01             = _mm256_sub_pd(ix0,jx1);
 655             dy01             = _mm256_sub_pd(iy0,jy1);
 656             dz01             = _mm256_sub_pd(iz0,jz1);
 657             dx02             = _mm256_sub_pd(ix0,jx2);
 658             dy02             = _mm256_sub_pd(iy0,jy2);
 659             dz02             = _mm256_sub_pd(iz0,jz2);
 660             dx10             = _mm256_sub_pd(ix1,jx0);
 661             dy10             = _mm256_sub_pd(iy1,jy0);
 662             dz10             = _mm256_sub_pd(iz1,jz0);
 663             dx11             = _mm256_sub_pd(ix1,jx1);
 664             dy11             = _mm256_sub_pd(iy1,jy1);
 665             dz11             = _mm256_sub_pd(iz1,jz1);
 666             dx12             = _mm256_sub_pd(ix1,jx2);
 667             dy12             = _mm256_sub_pd(iy1,jy2);
 668             dz12             = _mm256_sub_pd(iz1,jz2);
 669             dx20             = _mm256_sub_pd(ix2,jx0);
 670             dy20             = _mm256_sub_pd(iy2,jy0);
 671             dz20             = _mm256_sub_pd(iz2,jz0);
 672             dx21             = _mm256_sub_pd(ix2,jx1);
 673             dy21             = _mm256_sub_pd(iy2,jy1);
 674             dz21             = _mm256_sub_pd(iz2,jz1);
 675             dx22             = _mm256_sub_pd(ix2,jx2);
 676             dy22             = _mm256_sub_pd(iy2,jy2);
 677             dz22             = _mm256_sub_pd(iz2,jz2);
 678
 679             /* Calculate squared distance and things based on it */
 680             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
 681             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
 682             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
 683             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
 684             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
 685             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
 686             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
 687             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
 688             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
 689
 690             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
 691             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
 692             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
 693             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
 694             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
 695             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
 696             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
 697             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
 698             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
 699
 700             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
 701             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
 702             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
 703             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
 704             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
 705             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
 706             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
 707             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
 708             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
 709
 710             fjx0             = _mm256_setzero_pd();
 711             fjy0             = _mm256_setzero_pd();
 712             fjz0             = _mm256_setzero_pd();
 713             fjx1             = _mm256_setzero_pd();
 714             fjy1             = _mm256_setzero_pd();
 715             fjz1             = _mm256_setzero_pd();
 716             fjx2             = _mm256_setzero_pd();
 717             fjy2             = _mm256_setzero_pd();
 718             fjz2             = _mm256_setzero_pd();
 719
 720             /**************************
 721              * CALCULATE INTERACTIONS *
 722              **************************/
 723
 724             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 725             {
 726
 727             /* REACTION-FIELD ELECTROSTATICS */
 728             velec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_add_pd(rinv00,_mm256_mul_pd(krf,rsq00)),crf));
 729             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
 730
 731             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
 732
 733             /* Update potential sum for this i atom from the interaction with this j atom. */
 734             velec            = _mm256_and_pd(velec,cutoff_mask);
 735             velec            = _mm256_andnot_pd(dummy_mask,velec);
 736             velecsum         = _mm256_add_pd(velecsum,velec);
 737
 738             fscal            = felec;
 739
 740             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 741
 742             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 743
 744             /* Calculate temporary vectorial force */
 745             tx               = _mm256_mul_pd(fscal,dx00);
 746             ty               = _mm256_mul_pd(fscal,dy00);
 747             tz               = _mm256_mul_pd(fscal,dz00);
 748
 749             /* Update vectorial force */
 750             fix0             = _mm256_add_pd(fix0,tx);
 751             fiy0             = _mm256_add_pd(fiy0,ty);
 752             fiz0             = _mm256_add_pd(fiz0,tz);
 753
 754             fjx0             = _mm256_add_pd(fjx0,tx);
 755             fjy0             = _mm256_add_pd(fjy0,ty);
 756             fjz0             = _mm256_add_pd(fjz0,tz);
 757
 758             }
 759
 760             /**************************
 761              * CALCULATE INTERACTIONS *
 762              **************************/
 763
 764             if (gmx_mm256_any_lt(rsq01,rcutoff2))
 765             {
 766
 767             /* REACTION-FIELD ELECTROSTATICS */
 768             velec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_add_pd(rinv01,_mm256_mul_pd(krf,rsq01)),crf));
 769             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
 770
 771             cutoff_mask      = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
 772
 773             /* Update potential sum for this i atom from the interaction with this j atom. */
 774             velec            = _mm256_and_pd(velec,cutoff_mask);
 775             velec            = _mm256_andnot_pd(dummy_mask,velec);
 776             velecsum         = _mm256_add_pd(velecsum,velec);
 777
 778             fscal            = felec;
 779
 780             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 781
 782             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 783
 784             /* Calculate temporary vectorial force */
 785             tx               = _mm256_mul_pd(fscal,dx01);
 786             ty               = _mm256_mul_pd(fscal,dy01);
 787             tz               = _mm256_mul_pd(fscal,dz01);
 788
 789             /* Update vectorial force */
 790             fix0             = _mm256_add_pd(fix0,tx);
 791             fiy0             = _mm256_add_pd(fiy0,ty);
 792             fiz0             = _mm256_add_pd(fiz0,tz);
 793
 794             fjx1             = _mm256_add_pd(fjx1,tx);
 795             fjy1             = _mm256_add_pd(fjy1,ty);
 796             fjz1             = _mm256_add_pd(fjz1,tz);
 797
 798             }
 799
 800             /**************************
 801              * CALCULATE INTERACTIONS *
 802              **************************/
 803
 804             if (gmx_mm256_any_lt(rsq02,rcutoff2))
 805             {
 806
 807             /* REACTION-FIELD ELECTROSTATICS */
 808             velec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_add_pd(rinv02,_mm256_mul_pd(krf,rsq02)),crf));
 809             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
 810
 811             cutoff_mask      = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
 812
 813             /* Update potential sum for this i atom from the interaction with this j atom. */
 814             velec            = _mm256_and_pd(velec,cutoff_mask);
 815             velec            = _mm256_andnot_pd(dummy_mask,velec);
 816             velecsum         = _mm256_add_pd(velecsum,velec);
 817
 818             fscal            = felec;
 819
 820             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 821
 822             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 823
 824             /* Calculate temporary vectorial force */
 825             tx               = _mm256_mul_pd(fscal,dx02);
 826             ty               = _mm256_mul_pd(fscal,dy02);
 827             tz               = _mm256_mul_pd(fscal,dz02);
 828
 829             /* Update vectorial force */
 830             fix0             = _mm256_add_pd(fix0,tx);
 831             fiy0             = _mm256_add_pd(fiy0,ty);
 832             fiz0             = _mm256_add_pd(fiz0,tz);
 833
 834             fjx2             = _mm256_add_pd(fjx2,tx);
 835             fjy2             = _mm256_add_pd(fjy2,ty);
 836             fjz2             = _mm256_add_pd(fjz2,tz);
 837
 838             }
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             if (gmx_mm256_any_lt(rsq10,rcutoff2))
 845             {
 846
 847             /* REACTION-FIELD ELECTROSTATICS */
 848             velec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_add_pd(rinv10,_mm256_mul_pd(krf,rsq10)),crf));
 849             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
 850
 851             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
 852
 853             /* Update potential sum for this i atom from the interaction with this j atom. */
 854             velec            = _mm256_and_pd(velec,cutoff_mask);
 855             velec            = _mm256_andnot_pd(dummy_mask,velec);
 856             velecsum         = _mm256_add_pd(velecsum,velec);
 857
 858             fscal            = felec;
 859
 860             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 861
 862             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 863
 864             /* Calculate temporary vectorial force */
 865             tx               = _mm256_mul_pd(fscal,dx10);
 866             ty               = _mm256_mul_pd(fscal,dy10);
 867             tz               = _mm256_mul_pd(fscal,dz10);
 868
 869             /* Update vectorial force */
 870             fix1             = _mm256_add_pd(fix1,tx);
 871             fiy1             = _mm256_add_pd(fiy1,ty);
 872             fiz1             = _mm256_add_pd(fiz1,tz);
 873
 874             fjx0             = _mm256_add_pd(fjx0,tx);
 875             fjy0             = _mm256_add_pd(fjy0,ty);
 876             fjz0             = _mm256_add_pd(fjz0,tz);
 877
 878             }
 879
 880             /**************************
 881              * CALCULATE INTERACTIONS *
 882              **************************/
 883
 884             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 885             {
 886
 887             /* REACTION-FIELD ELECTROSTATICS */
 888             velec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_add_pd(rinv11,_mm256_mul_pd(krf,rsq11)),crf));
 889             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
 890
 891             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
 892
 893             /* Update potential sum for this i atom from the interaction with this j atom. */
 894             velec            = _mm256_and_pd(velec,cutoff_mask);
 895             velec            = _mm256_andnot_pd(dummy_mask,velec);
 896             velecsum         = _mm256_add_pd(velecsum,velec);
 897
 898             fscal            = felec;
 899
 900             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 901
 902             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 903
 904             /* Calculate temporary vectorial force */
 905             tx               = _mm256_mul_pd(fscal,dx11);
 906             ty               = _mm256_mul_pd(fscal,dy11);
 907             tz               = _mm256_mul_pd(fscal,dz11);
 908
 909             /* Update vectorial force */
 910             fix1             = _mm256_add_pd(fix1,tx);
 911             fiy1             = _mm256_add_pd(fiy1,ty);
 912             fiz1             = _mm256_add_pd(fiz1,tz);
 913
 914             fjx1             = _mm256_add_pd(fjx1,tx);
 915             fjy1             = _mm256_add_pd(fjy1,ty);
 916             fjz1             = _mm256_add_pd(fjz1,tz);
 917
 918             }
 919
 920             /**************************
 921              * CALCULATE INTERACTIONS *
 922              **************************/
 923
 924             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 925             {
 926
 927             /* REACTION-FIELD ELECTROSTATICS */
 928             velec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_add_pd(rinv12,_mm256_mul_pd(krf,rsq12)),crf));
 929             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
 930
 931             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
 932
 933             /* Update potential sum for this i atom from the interaction with this j atom. */
 934             velec            = _mm256_and_pd(velec,cutoff_mask);
 935             velec            = _mm256_andnot_pd(dummy_mask,velec);
 936             velecsum         = _mm256_add_pd(velecsum,velec);
 937
 938             fscal            = felec;
 939
 940             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 941
 942             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 943
 944             /* Calculate temporary vectorial force */
 945             tx               = _mm256_mul_pd(fscal,dx12);
 946             ty               = _mm256_mul_pd(fscal,dy12);
 947             tz               = _mm256_mul_pd(fscal,dz12);
 948
 949             /* Update vectorial force */
 950             fix1             = _mm256_add_pd(fix1,tx);
 951             fiy1             = _mm256_add_pd(fiy1,ty);
 952             fiz1             = _mm256_add_pd(fiz1,tz);
 953
 954             fjx2             = _mm256_add_pd(fjx2,tx);
 955             fjy2             = _mm256_add_pd(fjy2,ty);
 956             fjz2             = _mm256_add_pd(fjz2,tz);
 957
 958             }
 959
 960             /**************************
 961              * CALCULATE INTERACTIONS *
 962              **************************/
 963
 964             if (gmx_mm256_any_lt(rsq20,rcutoff2))
 965             {
 966
 967             /* REACTION-FIELD ELECTROSTATICS */
 968             velec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_add_pd(rinv20,_mm256_mul_pd(krf,rsq20)),crf));
 969             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
 970
 971             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
 972
 973             /* Update potential sum for this i atom from the interaction with this j atom. */
 974             velec            = _mm256_and_pd(velec,cutoff_mask);
 975             velec            = _mm256_andnot_pd(dummy_mask,velec);
 976             velecsum         = _mm256_add_pd(velecsum,velec);
 977
 978             fscal            = felec;
 979
 980             fscal            = _mm256_and_pd(fscal,cutoff_mask);
 981
 982             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
 983
 984             /* Calculate temporary vectorial force */
 985             tx               = _mm256_mul_pd(fscal,dx20);
 986             ty               = _mm256_mul_pd(fscal,dy20);
 987             tz               = _mm256_mul_pd(fscal,dz20);
 988
 989             /* Update vectorial force */
 990             fix2             = _mm256_add_pd(fix2,tx);
 991             fiy2             = _mm256_add_pd(fiy2,ty);
 992             fiz2             = _mm256_add_pd(fiz2,tz);
 993
 994             fjx0             = _mm256_add_pd(fjx0,tx);
 995             fjy0             = _mm256_add_pd(fjy0,ty);
 996             fjz0             = _mm256_add_pd(fjz0,tz);
 997
 998             }
 999
1000             /**************************
1001              * CALCULATE INTERACTIONS *
1002              **************************/
1003
1004             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1005             {
1006
1007             /* REACTION-FIELD ELECTROSTATICS */
1008             velec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_add_pd(rinv21,_mm256_mul_pd(krf,rsq21)),crf));
1009             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1010
1011             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1012
1013             /* Update potential sum for this i atom from the interaction with this j atom. */
1014             velec            = _mm256_and_pd(velec,cutoff_mask);
1015             velec            = _mm256_andnot_pd(dummy_mask,velec);
1016             velecsum         = _mm256_add_pd(velecsum,velec);
1017
1018             fscal            = felec;
1019
1020             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1021
1022             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1023
1024             /* Calculate temporary vectorial force */
1025             tx               = _mm256_mul_pd(fscal,dx21);
1026             ty               = _mm256_mul_pd(fscal,dy21);
1027             tz               = _mm256_mul_pd(fscal,dz21);
1028
1029             /* Update vectorial force */
1030             fix2             = _mm256_add_pd(fix2,tx);
1031             fiy2             = _mm256_add_pd(fiy2,ty);
1032             fiz2             = _mm256_add_pd(fiz2,tz);
1033
1034             fjx1             = _mm256_add_pd(fjx1,tx);
1035             fjy1             = _mm256_add_pd(fjy1,ty);
1036             fjz1             = _mm256_add_pd(fjz1,tz);
1037
1038             }
1039
1040             /**************************
1041              * CALCULATE INTERACTIONS *
1042              **************************/
1043
1044             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1045             {
1046
1047             /* REACTION-FIELD ELECTROSTATICS */
1048             velec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_add_pd(rinv22,_mm256_mul_pd(krf,rsq22)),crf));
1049             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1050
1051             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1052
1053             /* Update potential sum for this i atom from the interaction with this j atom. */
1054             velec            = _mm256_and_pd(velec,cutoff_mask);
1055             velec            = _mm256_andnot_pd(dummy_mask,velec);
1056             velecsum         = _mm256_add_pd(velecsum,velec);
1057
1058             fscal            = felec;
1059
1060             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1061
1062             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1063
1064             /* Calculate temporary vectorial force */
1065             tx               = _mm256_mul_pd(fscal,dx22);
1066             ty               = _mm256_mul_pd(fscal,dy22);
1067             tz               = _mm256_mul_pd(fscal,dz22);
1068
1069             /* Update vectorial force */
1070             fix2             = _mm256_add_pd(fix2,tx);
1071             fiy2             = _mm256_add_pd(fiy2,ty);
1072             fiz2             = _mm256_add_pd(fiz2,tz);
1073
1074             fjx2             = _mm256_add_pd(fjx2,tx);
1075             fjy2             = _mm256_add_pd(fjy2,ty);
1076             fjz2             = _mm256_add_pd(fjz2,tz);
1077
1078             }
1079
1080             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1081             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1082             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1083             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1084
1085             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1086                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1087
1088             /* Inner loop uses 324 flops */
1089         }
1090
1091         /* End of innermost loop */
1092
1093         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1094                                                  f+i_coord_offset,fshift+i_shift_offset);
1095
1096         ggid                        = gid[iidx];
1097         /* Update potential energies */
1098         gmx_mm256_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1099
1100         /* Increment number of inner iterations */
1101         inneriter                  += j_index_end - j_index_start;
1102
1103         /* Outer loop uses 19 flops */
1104     }
1105
1106     /* Increment number of outer iterations */
1107     outeriter        += nri;
1108
1109     /* Update outer/inner flops */
1110
1111     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324);
1112 }
1113 /*
1114  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_256_double
1115  * Electrostatics interaction: ReactionField
1116  * VdW interaction:            None
1117  * Geometry:                   Water3-Water3
1118  * Calculate force/pot:        Force
1119  */
1120 void
1121 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_avx_256_double
1122                     (t_nblist * gmx_restrict                nlist,
1123                      rvec * gmx_restrict                    xx,
1124                      rvec * gmx_restrict                    ff,
1125                      t_forcerec * gmx_restrict              fr,
1126                      t_mdatoms * gmx_restrict               mdatoms,
1127                      nb_kernel_data_t * gmx_restrict        kernel_data,
1128                      t_nrnb * gmx_restrict                  nrnb)
1129 {
1130     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1131      * just 0 for non-waters.
1132      * Suffixes A,B,C,D refer to j loop unrolling done with AVX, e.g. for the four different
1133      * jnr indices corresponding to data put in the four positions in the SIMD register.
1134      */
1135     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1136     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1137     int              jnrA,jnrB,jnrC,jnrD;
1138     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1139     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1140     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1141     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1142     real             rcutoff_scalar;
1143     real             *shiftvec,*fshift,*x,*f;
1144     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1145     real             scratch[4*DIM];
1146     __m256d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1147     real *           vdwioffsetptr0;
1148     __m256d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1149     real *           vdwioffsetptr1;
1150     __m256d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1151     real *           vdwioffsetptr2;
1152     __m256d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1153     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1154     __m256d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1155     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1156     __m256d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1157     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1158     __m256d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1159     __m256d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1160     __m256d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1161     __m256d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1162     __m256d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1163     __m256d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1164     __m256d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1165     __m256d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1166     __m256d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1167     __m256d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1168     __m256d          velec,felec,velecsum,facel,crf,krf,krf2;
1169     real             *charge;
1170     __m256d          dummy_mask,cutoff_mask;
1171     __m128           tmpmask0,tmpmask1;
1172     __m256d          signbit = _mm256_castsi256_pd( _mm256_set1_epi32(0x80000000) );
1173     __m256d          one     = _mm256_set1_pd(1.0);
1174     __m256d          two     = _mm256_set1_pd(2.0);
1175     x                = xx[0];
1176     f                = ff[0];
1177
1178     nri              = nlist->nri;
1179     iinr             = nlist->iinr;
1180     jindex           = nlist->jindex;
1181     jjnr             = nlist->jjnr;
1182     shiftidx         = nlist->shift;
1183     gid              = nlist->gid;
1184     shiftvec         = fr->shift_vec[0];
1185     fshift           = fr->fshift[0];
1186     facel            = _mm256_set1_pd(fr->epsfac);
1187     charge           = mdatoms->chargeA;
1188     krf              = _mm256_set1_pd(fr->ic->k_rf);
1189     krf2             = _mm256_set1_pd(fr->ic->k_rf*2.0);
1190     crf              = _mm256_set1_pd(fr->ic->c_rf);
1191
1192     /* Setup water-specific parameters */
1193     inr              = nlist->iinr[0];
1194     iq0              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+0]));
1195     iq1              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+1]));
1196     iq2              = _mm256_mul_pd(facel,_mm256_set1_pd(charge[inr+2]));
1197
1198     jq0              = _mm256_set1_pd(charge[inr+0]);
1199     jq1              = _mm256_set1_pd(charge[inr+1]);
1200     jq2              = _mm256_set1_pd(charge[inr+2]);
1201     qq00             = _mm256_mul_pd(iq0,jq0);
1202     qq01             = _mm256_mul_pd(iq0,jq1);
1203     qq02             = _mm256_mul_pd(iq0,jq2);
1204     qq10             = _mm256_mul_pd(iq1,jq0);
1205     qq11             = _mm256_mul_pd(iq1,jq1);
1206     qq12             = _mm256_mul_pd(iq1,jq2);
1207     qq20             = _mm256_mul_pd(iq2,jq0);
1208     qq21             = _mm256_mul_pd(iq2,jq1);
1209     qq22             = _mm256_mul_pd(iq2,jq2);
1210
1211     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1212     rcutoff_scalar   = fr->rcoulomb;
1213     rcutoff          = _mm256_set1_pd(rcutoff_scalar);
1214     rcutoff2         = _mm256_mul_pd(rcutoff,rcutoff);
1215
1216     /* Avoid stupid compiler warnings */
1217     jnrA = jnrB = jnrC = jnrD = 0;
1218     j_coord_offsetA = 0;
1219     j_coord_offsetB = 0;
1220     j_coord_offsetC = 0;
1221     j_coord_offsetD = 0;
1222
1223     outeriter        = 0;
1224     inneriter        = 0;
1225
1226     for(iidx=0;iidx<4*DIM;iidx++)
1227     {
1228         scratch[iidx] = 0.0;
1229     }
1230
1231     /* Start outer loop over neighborlists */
1232     for(iidx=0; iidx<nri; iidx++)
1233     {
1234         /* Load shift vector for this list */
1235         i_shift_offset   = DIM*shiftidx[iidx];
1236
1237         /* Load limits for loop over neighbors */
1238         j_index_start    = jindex[iidx];
1239         j_index_end      = jindex[iidx+1];
1240
1241         /* Get outer coordinate index */
1242         inr              = iinr[iidx];
1243         i_coord_offset   = DIM*inr;
1244
1245         /* Load i particle coords and add shift vector */
1246         gmx_mm256_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1247                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1248
1249         fix0             = _mm256_setzero_pd();
1250         fiy0             = _mm256_setzero_pd();
1251         fiz0             = _mm256_setzero_pd();
1252         fix1             = _mm256_setzero_pd();
1253         fiy1             = _mm256_setzero_pd();
1254         fiz1             = _mm256_setzero_pd();
1255         fix2             = _mm256_setzero_pd();
1256         fiy2             = _mm256_setzero_pd();
1257         fiz2             = _mm256_setzero_pd();
1258
1259         /* Start inner kernel loop */
1260         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1261         {
1262
1263             /* Get j neighbor index, and coordinate index */
1264             jnrA             = jjnr[jidx];
1265             jnrB             = jjnr[jidx+1];
1266             jnrC             = jjnr[jidx+2];
1267             jnrD             = jjnr[jidx+3];
1268             j_coord_offsetA  = DIM*jnrA;
1269             j_coord_offsetB  = DIM*jnrB;
1270             j_coord_offsetC  = DIM*jnrC;
1271             j_coord_offsetD  = DIM*jnrD;
1272
1273             /* load j atom coordinates */
1274             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1275                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1276                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1277
1278             /* Calculate displacement vector */
1279             dx00             = _mm256_sub_pd(ix0,jx0);
1280             dy00             = _mm256_sub_pd(iy0,jy0);
1281             dz00             = _mm256_sub_pd(iz0,jz0);
1282             dx01             = _mm256_sub_pd(ix0,jx1);
1283             dy01             = _mm256_sub_pd(iy0,jy1);
1284             dz01             = _mm256_sub_pd(iz0,jz1);
1285             dx02             = _mm256_sub_pd(ix0,jx2);
1286             dy02             = _mm256_sub_pd(iy0,jy2);
1287             dz02             = _mm256_sub_pd(iz0,jz2);
1288             dx10             = _mm256_sub_pd(ix1,jx0);
1289             dy10             = _mm256_sub_pd(iy1,jy0);
1290             dz10             = _mm256_sub_pd(iz1,jz0);
1291             dx11             = _mm256_sub_pd(ix1,jx1);
1292             dy11             = _mm256_sub_pd(iy1,jy1);
1293             dz11             = _mm256_sub_pd(iz1,jz1);
1294             dx12             = _mm256_sub_pd(ix1,jx2);
1295             dy12             = _mm256_sub_pd(iy1,jy2);
1296             dz12             = _mm256_sub_pd(iz1,jz2);
1297             dx20             = _mm256_sub_pd(ix2,jx0);
1298             dy20             = _mm256_sub_pd(iy2,jy0);
1299             dz20             = _mm256_sub_pd(iz2,jz0);
1300             dx21             = _mm256_sub_pd(ix2,jx1);
1301             dy21             = _mm256_sub_pd(iy2,jy1);
1302             dz21             = _mm256_sub_pd(iz2,jz1);
1303             dx22             = _mm256_sub_pd(ix2,jx2);
1304             dy22             = _mm256_sub_pd(iy2,jy2);
1305             dz22             = _mm256_sub_pd(iz2,jz2);
1306
1307             /* Calculate squared distance and things based on it */
1308             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1309             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1310             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1311             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1312             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1313             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1314             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1315             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1316             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1317
1318             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1319             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1320             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1321             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1322             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1323             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1324             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1325             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1326             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1327
1328             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1329             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1330             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1331             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1332             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1333             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1334             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1335             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1336             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1337
1338             fjx0             = _mm256_setzero_pd();
1339             fjy0             = _mm256_setzero_pd();
1340             fjz0             = _mm256_setzero_pd();
1341             fjx1             = _mm256_setzero_pd();
1342             fjy1             = _mm256_setzero_pd();
1343             fjz1             = _mm256_setzero_pd();
1344             fjx2             = _mm256_setzero_pd();
1345             fjy2             = _mm256_setzero_pd();
1346             fjz2             = _mm256_setzero_pd();
1347
1348             /**************************
1349              * CALCULATE INTERACTIONS *
1350              **************************/
1351
1352             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1353             {
1354
1355             /* REACTION-FIELD ELECTROSTATICS */
1356             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1357
1358             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1359
1360             fscal            = felec;
1361
1362             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1363
1364             /* Calculate temporary vectorial force */
1365             tx               = _mm256_mul_pd(fscal,dx00);
1366             ty               = _mm256_mul_pd(fscal,dy00);
1367             tz               = _mm256_mul_pd(fscal,dz00);
1368
1369             /* Update vectorial force */
1370             fix0             = _mm256_add_pd(fix0,tx);
1371             fiy0             = _mm256_add_pd(fiy0,ty);
1372             fiz0             = _mm256_add_pd(fiz0,tz);
1373
1374             fjx0             = _mm256_add_pd(fjx0,tx);
1375             fjy0             = _mm256_add_pd(fjy0,ty);
1376             fjz0             = _mm256_add_pd(fjz0,tz);
1377
1378             }
1379
1380             /**************************
1381              * CALCULATE INTERACTIONS *
1382              **************************/
1383
1384             if (gmx_mm256_any_lt(rsq01,rcutoff2))
1385             {
1386
1387             /* REACTION-FIELD ELECTROSTATICS */
1388             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1389
1390             cutoff_mask      = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1391
1392             fscal            = felec;
1393
1394             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1395
1396             /* Calculate temporary vectorial force */
1397             tx               = _mm256_mul_pd(fscal,dx01);
1398             ty               = _mm256_mul_pd(fscal,dy01);
1399             tz               = _mm256_mul_pd(fscal,dz01);
1400
1401             /* Update vectorial force */
1402             fix0             = _mm256_add_pd(fix0,tx);
1403             fiy0             = _mm256_add_pd(fiy0,ty);
1404             fiz0             = _mm256_add_pd(fiz0,tz);
1405
1406             fjx1             = _mm256_add_pd(fjx1,tx);
1407             fjy1             = _mm256_add_pd(fjy1,ty);
1408             fjz1             = _mm256_add_pd(fjz1,tz);
1409
1410             }
1411
1412             /**************************
1413              * CALCULATE INTERACTIONS *
1414              **************************/
1415
1416             if (gmx_mm256_any_lt(rsq02,rcutoff2))
1417             {
1418
1419             /* REACTION-FIELD ELECTROSTATICS */
1420             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1421
1422             cutoff_mask      = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1423
1424             fscal            = felec;
1425
1426             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1427
1428             /* Calculate temporary vectorial force */
1429             tx               = _mm256_mul_pd(fscal,dx02);
1430             ty               = _mm256_mul_pd(fscal,dy02);
1431             tz               = _mm256_mul_pd(fscal,dz02);
1432
1433             /* Update vectorial force */
1434             fix0             = _mm256_add_pd(fix0,tx);
1435             fiy0             = _mm256_add_pd(fiy0,ty);
1436             fiz0             = _mm256_add_pd(fiz0,tz);
1437
1438             fjx2             = _mm256_add_pd(fjx2,tx);
1439             fjy2             = _mm256_add_pd(fjy2,ty);
1440             fjz2             = _mm256_add_pd(fjz2,tz);
1441
1442             }
1443
1444             /**************************
1445              * CALCULATE INTERACTIONS *
1446              **************************/
1447
1448             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1449             {
1450
1451             /* REACTION-FIELD ELECTROSTATICS */
1452             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1453
1454             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1455
1456             fscal            = felec;
1457
1458             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1459
1460             /* Calculate temporary vectorial force */
1461             tx               = _mm256_mul_pd(fscal,dx10);
1462             ty               = _mm256_mul_pd(fscal,dy10);
1463             tz               = _mm256_mul_pd(fscal,dz10);
1464
1465             /* Update vectorial force */
1466             fix1             = _mm256_add_pd(fix1,tx);
1467             fiy1             = _mm256_add_pd(fiy1,ty);
1468             fiz1             = _mm256_add_pd(fiz1,tz);
1469
1470             fjx0             = _mm256_add_pd(fjx0,tx);
1471             fjy0             = _mm256_add_pd(fjy0,ty);
1472             fjz0             = _mm256_add_pd(fjz0,tz);
1473
1474             }
1475
1476             /**************************
1477              * CALCULATE INTERACTIONS *
1478              **************************/
1479
1480             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1481             {
1482
1483             /* REACTION-FIELD ELECTROSTATICS */
1484             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1485
1486             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1487
1488             fscal            = felec;
1489
1490             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1491
1492             /* Calculate temporary vectorial force */
1493             tx               = _mm256_mul_pd(fscal,dx11);
1494             ty               = _mm256_mul_pd(fscal,dy11);
1495             tz               = _mm256_mul_pd(fscal,dz11);
1496
1497             /* Update vectorial force */
1498             fix1             = _mm256_add_pd(fix1,tx);
1499             fiy1             = _mm256_add_pd(fiy1,ty);
1500             fiz1             = _mm256_add_pd(fiz1,tz);
1501
1502             fjx1             = _mm256_add_pd(fjx1,tx);
1503             fjy1             = _mm256_add_pd(fjy1,ty);
1504             fjz1             = _mm256_add_pd(fjz1,tz);
1505
1506             }
1507
1508             /**************************
1509              * CALCULATE INTERACTIONS *
1510              **************************/
1511
1512             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1513             {
1514
1515             /* REACTION-FIELD ELECTROSTATICS */
1516             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1517
1518             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1519
1520             fscal            = felec;
1521
1522             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1523
1524             /* Calculate temporary vectorial force */
1525             tx               = _mm256_mul_pd(fscal,dx12);
1526             ty               = _mm256_mul_pd(fscal,dy12);
1527             tz               = _mm256_mul_pd(fscal,dz12);
1528
1529             /* Update vectorial force */
1530             fix1             = _mm256_add_pd(fix1,tx);
1531             fiy1             = _mm256_add_pd(fiy1,ty);
1532             fiz1             = _mm256_add_pd(fiz1,tz);
1533
1534             fjx2             = _mm256_add_pd(fjx2,tx);
1535             fjy2             = _mm256_add_pd(fjy2,ty);
1536             fjz2             = _mm256_add_pd(fjz2,tz);
1537
1538             }
1539
1540             /**************************
1541              * CALCULATE INTERACTIONS *
1542              **************************/
1543
1544             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1545             {
1546
1547             /* REACTION-FIELD ELECTROSTATICS */
1548             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1549
1550             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1551
1552             fscal            = felec;
1553
1554             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1555
1556             /* Calculate temporary vectorial force */
1557             tx               = _mm256_mul_pd(fscal,dx20);
1558             ty               = _mm256_mul_pd(fscal,dy20);
1559             tz               = _mm256_mul_pd(fscal,dz20);
1560
1561             /* Update vectorial force */
1562             fix2             = _mm256_add_pd(fix2,tx);
1563             fiy2             = _mm256_add_pd(fiy2,ty);
1564             fiz2             = _mm256_add_pd(fiz2,tz);
1565
1566             fjx0             = _mm256_add_pd(fjx0,tx);
1567             fjy0             = _mm256_add_pd(fjy0,ty);
1568             fjz0             = _mm256_add_pd(fjz0,tz);
1569
1570             }
1571
1572             /**************************
1573              * CALCULATE INTERACTIONS *
1574              **************************/
1575
1576             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1577             {
1578
1579             /* REACTION-FIELD ELECTROSTATICS */
1580             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1581
1582             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1583
1584             fscal            = felec;
1585
1586             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1587
1588             /* Calculate temporary vectorial force */
1589             tx               = _mm256_mul_pd(fscal,dx21);
1590             ty               = _mm256_mul_pd(fscal,dy21);
1591             tz               = _mm256_mul_pd(fscal,dz21);
1592
1593             /* Update vectorial force */
1594             fix2             = _mm256_add_pd(fix2,tx);
1595             fiy2             = _mm256_add_pd(fiy2,ty);
1596             fiz2             = _mm256_add_pd(fiz2,tz);
1597
1598             fjx1             = _mm256_add_pd(fjx1,tx);
1599             fjy1             = _mm256_add_pd(fjy1,ty);
1600             fjz1             = _mm256_add_pd(fjz1,tz);
1601
1602             }
1603
1604             /**************************
1605              * CALCULATE INTERACTIONS *
1606              **************************/
1607
1608             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1609             {
1610
1611             /* REACTION-FIELD ELECTROSTATICS */
1612             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
1613
1614             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
1615
1616             fscal            = felec;
1617
1618             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1619
1620             /* Calculate temporary vectorial force */
1621             tx               = _mm256_mul_pd(fscal,dx22);
1622             ty               = _mm256_mul_pd(fscal,dy22);
1623             tz               = _mm256_mul_pd(fscal,dz22);
1624
1625             /* Update vectorial force */
1626             fix2             = _mm256_add_pd(fix2,tx);
1627             fiy2             = _mm256_add_pd(fiy2,ty);
1628             fiz2             = _mm256_add_pd(fiz2,tz);
1629
1630             fjx2             = _mm256_add_pd(fjx2,tx);
1631             fjy2             = _mm256_add_pd(fjy2,ty);
1632             fjz2             = _mm256_add_pd(fjz2,tz);
1633
1634             }
1635
1636             fjptrA             = f+j_coord_offsetA;
1637             fjptrB             = f+j_coord_offsetB;
1638             fjptrC             = f+j_coord_offsetC;
1639             fjptrD             = f+j_coord_offsetD;
1640
1641             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
1642                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1643
1644             /* Inner loop uses 270 flops */
1645         }
1646
1647         if(jidx<j_index_end)
1648         {
1649
1650             /* Get j neighbor index, and coordinate index */
1651             jnrlistA         = jjnr[jidx];
1652             jnrlistB         = jjnr[jidx+1];
1653             jnrlistC         = jjnr[jidx+2];
1654             jnrlistD         = jjnr[jidx+3];
1655             /* Sign of each element will be negative for non-real atoms.
1656              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1657              * so use it as val = _mm_andnot_pd(mask,val) to clear dummy entries.
1658              */
1659             tmpmask0 = gmx_mm_castsi128_pd(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1660
1661             tmpmask1 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(3,3,2,2));
1662             tmpmask0 = _mm_permute_ps(tmpmask0,_GMX_MM_PERMUTE(1,1,0,0));
1663             dummy_mask = _mm256_castps_pd(gmx_mm256_set_m128(tmpmask1,tmpmask0));
1664
1665             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1666             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1667             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1668             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1669             j_coord_offsetA  = DIM*jnrA;
1670             j_coord_offsetB  = DIM*jnrB;
1671             j_coord_offsetC  = DIM*jnrC;
1672             j_coord_offsetD  = DIM*jnrD;
1673
1674             /* load j atom coordinates */
1675             gmx_mm256_load_3rvec_4ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1676                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1677                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1678
1679             /* Calculate displacement vector */
1680             dx00             = _mm256_sub_pd(ix0,jx0);
1681             dy00             = _mm256_sub_pd(iy0,jy0);
1682             dz00             = _mm256_sub_pd(iz0,jz0);
1683             dx01             = _mm256_sub_pd(ix0,jx1);
1684             dy01             = _mm256_sub_pd(iy0,jy1);
1685             dz01             = _mm256_sub_pd(iz0,jz1);
1686             dx02             = _mm256_sub_pd(ix0,jx2);
1687             dy02             = _mm256_sub_pd(iy0,jy2);
1688             dz02             = _mm256_sub_pd(iz0,jz2);
1689             dx10             = _mm256_sub_pd(ix1,jx0);
1690             dy10             = _mm256_sub_pd(iy1,jy0);
1691             dz10             = _mm256_sub_pd(iz1,jz0);
1692             dx11             = _mm256_sub_pd(ix1,jx1);
1693             dy11             = _mm256_sub_pd(iy1,jy1);
1694             dz11             = _mm256_sub_pd(iz1,jz1);
1695             dx12             = _mm256_sub_pd(ix1,jx2);
1696             dy12             = _mm256_sub_pd(iy1,jy2);
1697             dz12             = _mm256_sub_pd(iz1,jz2);
1698             dx20             = _mm256_sub_pd(ix2,jx0);
1699             dy20             = _mm256_sub_pd(iy2,jy0);
1700             dz20             = _mm256_sub_pd(iz2,jz0);
1701             dx21             = _mm256_sub_pd(ix2,jx1);
1702             dy21             = _mm256_sub_pd(iy2,jy1);
1703             dz21             = _mm256_sub_pd(iz2,jz1);
1704             dx22             = _mm256_sub_pd(ix2,jx2);
1705             dy22             = _mm256_sub_pd(iy2,jy2);
1706             dz22             = _mm256_sub_pd(iz2,jz2);
1707
1708             /* Calculate squared distance and things based on it */
1709             rsq00            = gmx_mm256_calc_rsq_pd(dx00,dy00,dz00);
1710             rsq01            = gmx_mm256_calc_rsq_pd(dx01,dy01,dz01);
1711             rsq02            = gmx_mm256_calc_rsq_pd(dx02,dy02,dz02);
1712             rsq10            = gmx_mm256_calc_rsq_pd(dx10,dy10,dz10);
1713             rsq11            = gmx_mm256_calc_rsq_pd(dx11,dy11,dz11);
1714             rsq12            = gmx_mm256_calc_rsq_pd(dx12,dy12,dz12);
1715             rsq20            = gmx_mm256_calc_rsq_pd(dx20,dy20,dz20);
1716             rsq21            = gmx_mm256_calc_rsq_pd(dx21,dy21,dz21);
1717             rsq22            = gmx_mm256_calc_rsq_pd(dx22,dy22,dz22);
1718
1719             rinv00           = gmx_mm256_invsqrt_pd(rsq00);
1720             rinv01           = gmx_mm256_invsqrt_pd(rsq01);
1721             rinv02           = gmx_mm256_invsqrt_pd(rsq02);
1722             rinv10           = gmx_mm256_invsqrt_pd(rsq10);
1723             rinv11           = gmx_mm256_invsqrt_pd(rsq11);
1724             rinv12           = gmx_mm256_invsqrt_pd(rsq12);
1725             rinv20           = gmx_mm256_invsqrt_pd(rsq20);
1726             rinv21           = gmx_mm256_invsqrt_pd(rsq21);
1727             rinv22           = gmx_mm256_invsqrt_pd(rsq22);
1728
1729             rinvsq00         = _mm256_mul_pd(rinv00,rinv00);
1730             rinvsq01         = _mm256_mul_pd(rinv01,rinv01);
1731             rinvsq02         = _mm256_mul_pd(rinv02,rinv02);
1732             rinvsq10         = _mm256_mul_pd(rinv10,rinv10);
1733             rinvsq11         = _mm256_mul_pd(rinv11,rinv11);
1734             rinvsq12         = _mm256_mul_pd(rinv12,rinv12);
1735             rinvsq20         = _mm256_mul_pd(rinv20,rinv20);
1736             rinvsq21         = _mm256_mul_pd(rinv21,rinv21);
1737             rinvsq22         = _mm256_mul_pd(rinv22,rinv22);
1738
1739             fjx0             = _mm256_setzero_pd();
1740             fjy0             = _mm256_setzero_pd();
1741             fjz0             = _mm256_setzero_pd();
1742             fjx1             = _mm256_setzero_pd();
1743             fjy1             = _mm256_setzero_pd();
1744             fjz1             = _mm256_setzero_pd();
1745             fjx2             = _mm256_setzero_pd();
1746             fjy2             = _mm256_setzero_pd();
1747             fjz2             = _mm256_setzero_pd();
1748
1749             /**************************
1750              * CALCULATE INTERACTIONS *
1751              **************************/
1752
1753             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1754             {
1755
1756             /* REACTION-FIELD ELECTROSTATICS */
1757             felec            = _mm256_mul_pd(qq00,_mm256_sub_pd(_mm256_mul_pd(rinv00,rinvsq00),krf2));
1758
1759             cutoff_mask      = _mm256_cmp_pd(rsq00,rcutoff2,_CMP_LT_OQ);
1760
1761             fscal            = felec;
1762
1763             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1764
1765             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1766
1767             /* Calculate temporary vectorial force */
1768             tx               = _mm256_mul_pd(fscal,dx00);
1769             ty               = _mm256_mul_pd(fscal,dy00);
1770             tz               = _mm256_mul_pd(fscal,dz00);
1771
1772             /* Update vectorial force */
1773             fix0             = _mm256_add_pd(fix0,tx);
1774             fiy0             = _mm256_add_pd(fiy0,ty);
1775             fiz0             = _mm256_add_pd(fiz0,tz);
1776
1777             fjx0             = _mm256_add_pd(fjx0,tx);
1778             fjy0             = _mm256_add_pd(fjy0,ty);
1779             fjz0             = _mm256_add_pd(fjz0,tz);
1780
1781             }
1782
1783             /**************************
1784              * CALCULATE INTERACTIONS *
1785              **************************/
1786
1787             if (gmx_mm256_any_lt(rsq01,rcutoff2))
1788             {
1789
1790             /* REACTION-FIELD ELECTROSTATICS */
1791             felec            = _mm256_mul_pd(qq01,_mm256_sub_pd(_mm256_mul_pd(rinv01,rinvsq01),krf2));
1792
1793             cutoff_mask      = _mm256_cmp_pd(rsq01,rcutoff2,_CMP_LT_OQ);
1794
1795             fscal            = felec;
1796
1797             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1798
1799             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1800
1801             /* Calculate temporary vectorial force */
1802             tx               = _mm256_mul_pd(fscal,dx01);
1803             ty               = _mm256_mul_pd(fscal,dy01);
1804             tz               = _mm256_mul_pd(fscal,dz01);
1805
1806             /* Update vectorial force */
1807             fix0             = _mm256_add_pd(fix0,tx);
1808             fiy0             = _mm256_add_pd(fiy0,ty);
1809             fiz0             = _mm256_add_pd(fiz0,tz);
1810
1811             fjx1             = _mm256_add_pd(fjx1,tx);
1812             fjy1             = _mm256_add_pd(fjy1,ty);
1813             fjz1             = _mm256_add_pd(fjz1,tz);
1814
1815             }
1816
1817             /**************************
1818              * CALCULATE INTERACTIONS *
1819              **************************/
1820
1821             if (gmx_mm256_any_lt(rsq02,rcutoff2))
1822             {
1823
1824             /* REACTION-FIELD ELECTROSTATICS */
1825             felec            = _mm256_mul_pd(qq02,_mm256_sub_pd(_mm256_mul_pd(rinv02,rinvsq02),krf2));
1826
1827             cutoff_mask      = _mm256_cmp_pd(rsq02,rcutoff2,_CMP_LT_OQ);
1828
1829             fscal            = felec;
1830
1831             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1832
1833             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1834
1835             /* Calculate temporary vectorial force */
1836             tx               = _mm256_mul_pd(fscal,dx02);
1837             ty               = _mm256_mul_pd(fscal,dy02);
1838             tz               = _mm256_mul_pd(fscal,dz02);
1839
1840             /* Update vectorial force */
1841             fix0             = _mm256_add_pd(fix0,tx);
1842             fiy0             = _mm256_add_pd(fiy0,ty);
1843             fiz0             = _mm256_add_pd(fiz0,tz);
1844
1845             fjx2             = _mm256_add_pd(fjx2,tx);
1846             fjy2             = _mm256_add_pd(fjy2,ty);
1847             fjz2             = _mm256_add_pd(fjz2,tz);
1848
1849             }
1850
1851             /**************************
1852              * CALCULATE INTERACTIONS *
1853              **************************/
1854
1855             if (gmx_mm256_any_lt(rsq10,rcutoff2))
1856             {
1857
1858             /* REACTION-FIELD ELECTROSTATICS */
1859             felec            = _mm256_mul_pd(qq10,_mm256_sub_pd(_mm256_mul_pd(rinv10,rinvsq10),krf2));
1860
1861             cutoff_mask      = _mm256_cmp_pd(rsq10,rcutoff2,_CMP_LT_OQ);
1862
1863             fscal            = felec;
1864
1865             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1866
1867             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1868
1869             /* Calculate temporary vectorial force */
1870             tx               = _mm256_mul_pd(fscal,dx10);
1871             ty               = _mm256_mul_pd(fscal,dy10);
1872             tz               = _mm256_mul_pd(fscal,dz10);
1873
1874             /* Update vectorial force */
1875             fix1             = _mm256_add_pd(fix1,tx);
1876             fiy1             = _mm256_add_pd(fiy1,ty);
1877             fiz1             = _mm256_add_pd(fiz1,tz);
1878
1879             fjx0             = _mm256_add_pd(fjx0,tx);
1880             fjy0             = _mm256_add_pd(fjy0,ty);
1881             fjz0             = _mm256_add_pd(fjz0,tz);
1882
1883             }
1884
1885             /**************************
1886              * CALCULATE INTERACTIONS *
1887              **************************/
1888
1889             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1890             {
1891
1892             /* REACTION-FIELD ELECTROSTATICS */
1893             felec            = _mm256_mul_pd(qq11,_mm256_sub_pd(_mm256_mul_pd(rinv11,rinvsq11),krf2));
1894
1895             cutoff_mask      = _mm256_cmp_pd(rsq11,rcutoff2,_CMP_LT_OQ);
1896
1897             fscal            = felec;
1898
1899             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1900
1901             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1902
1903             /* Calculate temporary vectorial force */
1904             tx               = _mm256_mul_pd(fscal,dx11);
1905             ty               = _mm256_mul_pd(fscal,dy11);
1906             tz               = _mm256_mul_pd(fscal,dz11);
1907
1908             /* Update vectorial force */
1909             fix1             = _mm256_add_pd(fix1,tx);
1910             fiy1             = _mm256_add_pd(fiy1,ty);
1911             fiz1             = _mm256_add_pd(fiz1,tz);
1912
1913             fjx1             = _mm256_add_pd(fjx1,tx);
1914             fjy1             = _mm256_add_pd(fjy1,ty);
1915             fjz1             = _mm256_add_pd(fjz1,tz);
1916
1917             }
1918
1919             /**************************
1920              * CALCULATE INTERACTIONS *
1921              **************************/
1922
1923             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1924             {
1925
1926             /* REACTION-FIELD ELECTROSTATICS */
1927             felec            = _mm256_mul_pd(qq12,_mm256_sub_pd(_mm256_mul_pd(rinv12,rinvsq12),krf2));
1928
1929             cutoff_mask      = _mm256_cmp_pd(rsq12,rcutoff2,_CMP_LT_OQ);
1930
1931             fscal            = felec;
1932
1933             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1934
1935             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1936
1937             /* Calculate temporary vectorial force */
1938             tx               = _mm256_mul_pd(fscal,dx12);
1939             ty               = _mm256_mul_pd(fscal,dy12);
1940             tz               = _mm256_mul_pd(fscal,dz12);
1941
1942             /* Update vectorial force */
1943             fix1             = _mm256_add_pd(fix1,tx);
1944             fiy1             = _mm256_add_pd(fiy1,ty);
1945             fiz1             = _mm256_add_pd(fiz1,tz);
1946
1947             fjx2             = _mm256_add_pd(fjx2,tx);
1948             fjy2             = _mm256_add_pd(fjy2,ty);
1949             fjz2             = _mm256_add_pd(fjz2,tz);
1950
1951             }
1952
1953             /**************************
1954              * CALCULATE INTERACTIONS *
1955              **************************/
1956
1957             if (gmx_mm256_any_lt(rsq20,rcutoff2))
1958             {
1959
1960             /* REACTION-FIELD ELECTROSTATICS */
1961             felec            = _mm256_mul_pd(qq20,_mm256_sub_pd(_mm256_mul_pd(rinv20,rinvsq20),krf2));
1962
1963             cutoff_mask      = _mm256_cmp_pd(rsq20,rcutoff2,_CMP_LT_OQ);
1964
1965             fscal            = felec;
1966
1967             fscal            = _mm256_and_pd(fscal,cutoff_mask);
1968
1969             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
1970
1971             /* Calculate temporary vectorial force */
1972             tx               = _mm256_mul_pd(fscal,dx20);
1973             ty               = _mm256_mul_pd(fscal,dy20);
1974             tz               = _mm256_mul_pd(fscal,dz20);
1975
1976             /* Update vectorial force */
1977             fix2             = _mm256_add_pd(fix2,tx);
1978             fiy2             = _mm256_add_pd(fiy2,ty);
1979             fiz2             = _mm256_add_pd(fiz2,tz);
1980
1981             fjx0             = _mm256_add_pd(fjx0,tx);
1982             fjy0             = _mm256_add_pd(fjy0,ty);
1983             fjz0             = _mm256_add_pd(fjz0,tz);
1984
1985             }
1986
1987             /**************************
1988              * CALCULATE INTERACTIONS *
1989              **************************/
1990
1991             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1992             {
1993
1994             /* REACTION-FIELD ELECTROSTATICS */
1995             felec            = _mm256_mul_pd(qq21,_mm256_sub_pd(_mm256_mul_pd(rinv21,rinvsq21),krf2));
1996
1997             cutoff_mask      = _mm256_cmp_pd(rsq21,rcutoff2,_CMP_LT_OQ);
1998
1999             fscal            = felec;
2000
2001             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2002
2003             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2004
2005             /* Calculate temporary vectorial force */
2006             tx               = _mm256_mul_pd(fscal,dx21);
2007             ty               = _mm256_mul_pd(fscal,dy21);
2008             tz               = _mm256_mul_pd(fscal,dz21);
2009
2010             /* Update vectorial force */
2011             fix2             = _mm256_add_pd(fix2,tx);
2012             fiy2             = _mm256_add_pd(fiy2,ty);
2013             fiz2             = _mm256_add_pd(fiz2,tz);
2014
2015             fjx1             = _mm256_add_pd(fjx1,tx);
2016             fjy1             = _mm256_add_pd(fjy1,ty);
2017             fjz1             = _mm256_add_pd(fjz1,tz);
2018
2019             }
2020
2021             /**************************
2022              * CALCULATE INTERACTIONS *
2023              **************************/
2024
2025             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2026             {
2027
2028             /* REACTION-FIELD ELECTROSTATICS */
2029             felec            = _mm256_mul_pd(qq22,_mm256_sub_pd(_mm256_mul_pd(rinv22,rinvsq22),krf2));
2030
2031             cutoff_mask      = _mm256_cmp_pd(rsq22,rcutoff2,_CMP_LT_OQ);
2032
2033             fscal            = felec;
2034
2035             fscal            = _mm256_and_pd(fscal,cutoff_mask);
2036
2037             fscal            = _mm256_andnot_pd(dummy_mask,fscal);
2038
2039             /* Calculate temporary vectorial force */
2040             tx               = _mm256_mul_pd(fscal,dx22);
2041             ty               = _mm256_mul_pd(fscal,dy22);
2042             tz               = _mm256_mul_pd(fscal,dz22);
2043
2044             /* Update vectorial force */
2045             fix2             = _mm256_add_pd(fix2,tx);
2046             fiy2             = _mm256_add_pd(fiy2,ty);
2047             fiz2             = _mm256_add_pd(fiz2,tz);
2048
2049             fjx2             = _mm256_add_pd(fjx2,tx);
2050             fjy2             = _mm256_add_pd(fjy2,ty);
2051             fjz2             = _mm256_add_pd(fjz2,tz);
2052
2053             }
2054
2055             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2056             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2057             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2058             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2059
2060             gmx_mm256_decrement_3rvec_4ptr_swizzle_pd(fjptrA,fjptrB,fjptrC,fjptrD,
2061                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2062
2063             /* Inner loop uses 270 flops */
2064         }
2065
2066         /* End of innermost loop */
2067
2068         gmx_mm256_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2069                                                  f+i_coord_offset,fshift+i_shift_offset);
2070
2071         /* Increment number of inner iterations */
2072         inneriter                  += j_index_end - j_index_start;
2073
2074         /* Outer loop uses 18 flops */
2075     }
2076
2077     /* Increment number of outer iterations */
2078     outeriter        += nri;
2079
2080     /* Update outer/inner flops */
2081
2082     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);
2083 }