src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_avx_256_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs avx_256_single 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_single.h"
  34 #include "kernelutil_x86_avx_256_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_avx_256_single
  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,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight 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              jnrE,jnrF,jnrG,jnrH;
  62     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  63     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  64     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  65     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  66     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  67     real             rcutoff_scalar;
  68     real             *shiftvec,*fshift,*x,*f;
  69     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  70     real             scratch[4*DIM];
  71     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  72     real *           vdwioffsetptr0;
  73     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  74     real *           vdwioffsetptr1;
  75     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  76     real *           vdwioffsetptr2;
  77     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  78     real *           vdwioffsetptr3;
  79     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  80     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
  81     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  82     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  83     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  84     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  85     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  86     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  87     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  88     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  89     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  90     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  91     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  92     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  93     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  94     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  95     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  96     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  97     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  98     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
  99     real             *charge;
 100     int              nvdwtype;
 101     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 102     int              *vdwtype;
 103     real             *vdwparam;
 104     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
 105     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
 106     __m256           dummy_mask,cutoff_mask;
 107     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 108     __m256           one     = _mm256_set1_ps(1.0);
 109     __m256           two     = _mm256_set1_ps(2.0);
 110     x                = xx[0];
 111     f                = ff[0];
 112
 113     nri              = nlist->nri;
 114     iinr             = nlist->iinr;
 115     jindex           = nlist->jindex;
 116     jjnr             = nlist->jjnr;
 117     shiftidx         = nlist->shift;
 118     gid              = nlist->gid;
 119     shiftvec         = fr->shift_vec[0];
 120     fshift           = fr->fshift[0];
 121     facel            = _mm256_set1_ps(fr->epsfac);
 122     charge           = mdatoms->chargeA;
 123     krf              = _mm256_set1_ps(fr->ic->k_rf);
 124     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 125     crf              = _mm256_set1_ps(fr->ic->c_rf);
 126     nvdwtype         = fr->ntype;
 127     vdwparam         = fr->nbfp;
 128     vdwtype          = mdatoms->typeA;
 129
 130     /* Setup water-specific parameters */
 131     inr              = nlist->iinr[0];
 132     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
 133     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
 134     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
 135     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
 136
 137     jq1              = _mm256_set1_ps(charge[inr+1]);
 138     jq2              = _mm256_set1_ps(charge[inr+2]);
 139     jq3              = _mm256_set1_ps(charge[inr+3]);
 140     vdwjidx0A        = 2*vdwtype[inr+0];
 141     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
 142     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
 143     qq11             = _mm256_mul_ps(iq1,jq1);
 144     qq12             = _mm256_mul_ps(iq1,jq2);
 145     qq13             = _mm256_mul_ps(iq1,jq3);
 146     qq21             = _mm256_mul_ps(iq2,jq1);
 147     qq22             = _mm256_mul_ps(iq2,jq2);
 148     qq23             = _mm256_mul_ps(iq2,jq3);
 149     qq31             = _mm256_mul_ps(iq3,jq1);
 150     qq32             = _mm256_mul_ps(iq3,jq2);
 151     qq33             = _mm256_mul_ps(iq3,jq3);
 152
 153     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 154     rcutoff_scalar   = fr->rcoulomb;
 155     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 156     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 157
 158     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
 159     rvdw             = _mm256_set1_ps(fr->rvdw);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165     j_coord_offsetC = 0;
 166     j_coord_offsetD = 0;
 167     j_coord_offsetE = 0;
 168     j_coord_offsetF = 0;
 169     j_coord_offsetG = 0;
 170     j_coord_offsetH = 0;
 171
 172     outeriter        = 0;
 173     inneriter        = 0;
 174
 175     for(iidx=0;iidx<4*DIM;iidx++)
 176     {
 177         scratch[iidx] = 0.0;
 178     }
 179
 180     /* Start outer loop over neighborlists */
 181     for(iidx=0; iidx<nri; iidx++)
 182     {
 183         /* Load shift vector for this list */
 184         i_shift_offset   = DIM*shiftidx[iidx];
 185
 186         /* Load limits for loop over neighbors */
 187         j_index_start    = jindex[iidx];
 188         j_index_end      = jindex[iidx+1];
 189
 190         /* Get outer coordinate index */
 191         inr              = iinr[iidx];
 192         i_coord_offset   = DIM*inr;
 193
 194         /* Load i particle coords and add shift vector */
 195         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 196                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 197
 198         fix0             = _mm256_setzero_ps();
 199         fiy0             = _mm256_setzero_ps();
 200         fiz0             = _mm256_setzero_ps();
 201         fix1             = _mm256_setzero_ps();
 202         fiy1             = _mm256_setzero_ps();
 203         fiz1             = _mm256_setzero_ps();
 204         fix2             = _mm256_setzero_ps();
 205         fiy2             = _mm256_setzero_ps();
 206         fiz2             = _mm256_setzero_ps();
 207         fix3             = _mm256_setzero_ps();
 208         fiy3             = _mm256_setzero_ps();
 209         fiz3             = _mm256_setzero_ps();
 210
 211         /* Reset potential sums */
 212         velecsum         = _mm256_setzero_ps();
 213         vvdwsum          = _mm256_setzero_ps();
 214
 215         /* Start inner kernel loop */
 216         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 217         {
 218
 219             /* Get j neighbor index, and coordinate index */
 220             jnrA             = jjnr[jidx];
 221             jnrB             = jjnr[jidx+1];
 222             jnrC             = jjnr[jidx+2];
 223             jnrD             = jjnr[jidx+3];
 224             jnrE             = jjnr[jidx+4];
 225             jnrF             = jjnr[jidx+5];
 226             jnrG             = jjnr[jidx+6];
 227             jnrH             = jjnr[jidx+7];
 228             j_coord_offsetA  = DIM*jnrA;
 229             j_coord_offsetB  = DIM*jnrB;
 230             j_coord_offsetC  = DIM*jnrC;
 231             j_coord_offsetD  = DIM*jnrD;
 232             j_coord_offsetE  = DIM*jnrE;
 233             j_coord_offsetF  = DIM*jnrF;
 234             j_coord_offsetG  = DIM*jnrG;
 235             j_coord_offsetH  = DIM*jnrH;
 236
 237             /* load j atom coordinates */
 238             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 239                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 240                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 241                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 242                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 243                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 244
 245             /* Calculate displacement vector */
 246             dx00             = _mm256_sub_ps(ix0,jx0);
 247             dy00             = _mm256_sub_ps(iy0,jy0);
 248             dz00             = _mm256_sub_ps(iz0,jz0);
 249             dx11             = _mm256_sub_ps(ix1,jx1);
 250             dy11             = _mm256_sub_ps(iy1,jy1);
 251             dz11             = _mm256_sub_ps(iz1,jz1);
 252             dx12             = _mm256_sub_ps(ix1,jx2);
 253             dy12             = _mm256_sub_ps(iy1,jy2);
 254             dz12             = _mm256_sub_ps(iz1,jz2);
 255             dx13             = _mm256_sub_ps(ix1,jx3);
 256             dy13             = _mm256_sub_ps(iy1,jy3);
 257             dz13             = _mm256_sub_ps(iz1,jz3);
 258             dx21             = _mm256_sub_ps(ix2,jx1);
 259             dy21             = _mm256_sub_ps(iy2,jy1);
 260             dz21             = _mm256_sub_ps(iz2,jz1);
 261             dx22             = _mm256_sub_ps(ix2,jx2);
 262             dy22             = _mm256_sub_ps(iy2,jy2);
 263             dz22             = _mm256_sub_ps(iz2,jz2);
 264             dx23             = _mm256_sub_ps(ix2,jx3);
 265             dy23             = _mm256_sub_ps(iy2,jy3);
 266             dz23             = _mm256_sub_ps(iz2,jz3);
 267             dx31             = _mm256_sub_ps(ix3,jx1);
 268             dy31             = _mm256_sub_ps(iy3,jy1);
 269             dz31             = _mm256_sub_ps(iz3,jz1);
 270             dx32             = _mm256_sub_ps(ix3,jx2);
 271             dy32             = _mm256_sub_ps(iy3,jy2);
 272             dz32             = _mm256_sub_ps(iz3,jz2);
 273             dx33             = _mm256_sub_ps(ix3,jx3);
 274             dy33             = _mm256_sub_ps(iy3,jy3);
 275             dz33             = _mm256_sub_ps(iz3,jz3);
 276
 277             /* Calculate squared distance and things based on it */
 278             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 279             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 280             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 281             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 282             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 283             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 284             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 285             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 286             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 287             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 288
 289             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 290             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 291             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 292             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 293             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 294             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 295             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 296             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 297             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 298
 299             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 300             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 301             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 302             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 303             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 304             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 305             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 306             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 307             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 308             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 309
 310             fjx0             = _mm256_setzero_ps();
 311             fjy0             = _mm256_setzero_ps();
 312             fjz0             = _mm256_setzero_ps();
 313             fjx1             = _mm256_setzero_ps();
 314             fjy1             = _mm256_setzero_ps();
 315             fjz1             = _mm256_setzero_ps();
 316             fjx2             = _mm256_setzero_ps();
 317             fjy2             = _mm256_setzero_ps();
 318             fjz2             = _mm256_setzero_ps();
 319             fjx3             = _mm256_setzero_ps();
 320             fjy3             = _mm256_setzero_ps();
 321             fjz3             = _mm256_setzero_ps();
 322
 323             /**************************
 324              * CALCULATE INTERACTIONS *
 325              **************************/
 326
 327             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 328             {
 329
 330             /* LENNARD-JONES DISPERSION/REPULSION */
 331
 332             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 333             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 334             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 335             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 336                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 337             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 338
 339             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 340
 341             /* Update potential sum for this i atom from the interaction with this j atom. */
 342             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 343             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 344
 345             fscal            = fvdw;
 346
 347             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 348
 349             /* Calculate temporary vectorial force */
 350             tx               = _mm256_mul_ps(fscal,dx00);
 351             ty               = _mm256_mul_ps(fscal,dy00);
 352             tz               = _mm256_mul_ps(fscal,dz00);
 353
 354             /* Update vectorial force */
 355             fix0             = _mm256_add_ps(fix0,tx);
 356             fiy0             = _mm256_add_ps(fiy0,ty);
 357             fiz0             = _mm256_add_ps(fiz0,tz);
 358
 359             fjx0             = _mm256_add_ps(fjx0,tx);
 360             fjy0             = _mm256_add_ps(fjy0,ty);
 361             fjz0             = _mm256_add_ps(fjz0,tz);
 362
 363             }
 364
 365             /**************************
 366              * CALCULATE INTERACTIONS *
 367              **************************/
 368
 369             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 370             {
 371
 372             /* REACTION-FIELD ELECTROSTATICS */
 373             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 374             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 375
 376             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 377
 378             /* Update potential sum for this i atom from the interaction with this j atom. */
 379             velec            = _mm256_and_ps(velec,cutoff_mask);
 380             velecsum         = _mm256_add_ps(velecsum,velec);
 381
 382             fscal            = felec;
 383
 384             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 385
 386             /* Calculate temporary vectorial force */
 387             tx               = _mm256_mul_ps(fscal,dx11);
 388             ty               = _mm256_mul_ps(fscal,dy11);
 389             tz               = _mm256_mul_ps(fscal,dz11);
 390
 391             /* Update vectorial force */
 392             fix1             = _mm256_add_ps(fix1,tx);
 393             fiy1             = _mm256_add_ps(fiy1,ty);
 394             fiz1             = _mm256_add_ps(fiz1,tz);
 395
 396             fjx1             = _mm256_add_ps(fjx1,tx);
 397             fjy1             = _mm256_add_ps(fjy1,ty);
 398             fjz1             = _mm256_add_ps(fjz1,tz);
 399
 400             }
 401
 402             /**************************
 403              * CALCULATE INTERACTIONS *
 404              **************************/
 405
 406             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 407             {
 408
 409             /* REACTION-FIELD ELECTROSTATICS */
 410             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 411             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 412
 413             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 414
 415             /* Update potential sum for this i atom from the interaction with this j atom. */
 416             velec            = _mm256_and_ps(velec,cutoff_mask);
 417             velecsum         = _mm256_add_ps(velecsum,velec);
 418
 419             fscal            = felec;
 420
 421             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 422
 423             /* Calculate temporary vectorial force */
 424             tx               = _mm256_mul_ps(fscal,dx12);
 425             ty               = _mm256_mul_ps(fscal,dy12);
 426             tz               = _mm256_mul_ps(fscal,dz12);
 427
 428             /* Update vectorial force */
 429             fix1             = _mm256_add_ps(fix1,tx);
 430             fiy1             = _mm256_add_ps(fiy1,ty);
 431             fiz1             = _mm256_add_ps(fiz1,tz);
 432
 433             fjx2             = _mm256_add_ps(fjx2,tx);
 434             fjy2             = _mm256_add_ps(fjy2,ty);
 435             fjz2             = _mm256_add_ps(fjz2,tz);
 436
 437             }
 438
 439             /**************************
 440              * CALCULATE INTERACTIONS *
 441              **************************/
 442
 443             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 444             {
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 448             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 449
 450             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 451
 452             /* Update potential sum for this i atom from the interaction with this j atom. */
 453             velec            = _mm256_and_ps(velec,cutoff_mask);
 454             velecsum         = _mm256_add_ps(velecsum,velec);
 455
 456             fscal            = felec;
 457
 458             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 459
 460             /* Calculate temporary vectorial force */
 461             tx               = _mm256_mul_ps(fscal,dx13);
 462             ty               = _mm256_mul_ps(fscal,dy13);
 463             tz               = _mm256_mul_ps(fscal,dz13);
 464
 465             /* Update vectorial force */
 466             fix1             = _mm256_add_ps(fix1,tx);
 467             fiy1             = _mm256_add_ps(fiy1,ty);
 468             fiz1             = _mm256_add_ps(fiz1,tz);
 469
 470             fjx3             = _mm256_add_ps(fjx3,tx);
 471             fjy3             = _mm256_add_ps(fjy3,ty);
 472             fjz3             = _mm256_add_ps(fjz3,tz);
 473
 474             }
 475
 476             /**************************
 477              * CALCULATE INTERACTIONS *
 478              **************************/
 479
 480             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 481             {
 482
 483             /* REACTION-FIELD ELECTROSTATICS */
 484             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 485             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 486
 487             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 488
 489             /* Update potential sum for this i atom from the interaction with this j atom. */
 490             velec            = _mm256_and_ps(velec,cutoff_mask);
 491             velecsum         = _mm256_add_ps(velecsum,velec);
 492
 493             fscal            = felec;
 494
 495             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 496
 497             /* Calculate temporary vectorial force */
 498             tx               = _mm256_mul_ps(fscal,dx21);
 499             ty               = _mm256_mul_ps(fscal,dy21);
 500             tz               = _mm256_mul_ps(fscal,dz21);
 501
 502             /* Update vectorial force */
 503             fix2             = _mm256_add_ps(fix2,tx);
 504             fiy2             = _mm256_add_ps(fiy2,ty);
 505             fiz2             = _mm256_add_ps(fiz2,tz);
 506
 507             fjx1             = _mm256_add_ps(fjx1,tx);
 508             fjy1             = _mm256_add_ps(fjy1,ty);
 509             fjz1             = _mm256_add_ps(fjz1,tz);
 510
 511             }
 512
 513             /**************************
 514              * CALCULATE INTERACTIONS *
 515              **************************/
 516
 517             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 518             {
 519
 520             /* REACTION-FIELD ELECTROSTATICS */
 521             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 522             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 523
 524             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 525
 526             /* Update potential sum for this i atom from the interaction with this j atom. */
 527             velec            = _mm256_and_ps(velec,cutoff_mask);
 528             velecsum         = _mm256_add_ps(velecsum,velec);
 529
 530             fscal            = felec;
 531
 532             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 533
 534             /* Calculate temporary vectorial force */
 535             tx               = _mm256_mul_ps(fscal,dx22);
 536             ty               = _mm256_mul_ps(fscal,dy22);
 537             tz               = _mm256_mul_ps(fscal,dz22);
 538
 539             /* Update vectorial force */
 540             fix2             = _mm256_add_ps(fix2,tx);
 541             fiy2             = _mm256_add_ps(fiy2,ty);
 542             fiz2             = _mm256_add_ps(fiz2,tz);
 543
 544             fjx2             = _mm256_add_ps(fjx2,tx);
 545             fjy2             = _mm256_add_ps(fjy2,ty);
 546             fjz2             = _mm256_add_ps(fjz2,tz);
 547
 548             }
 549
 550             /**************************
 551              * CALCULATE INTERACTIONS *
 552              **************************/
 553
 554             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 555             {
 556
 557             /* REACTION-FIELD ELECTROSTATICS */
 558             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 559             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 560
 561             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
 562
 563             /* Update potential sum for this i atom from the interaction with this j atom. */
 564             velec            = _mm256_and_ps(velec,cutoff_mask);
 565             velecsum         = _mm256_add_ps(velecsum,velec);
 566
 567             fscal            = felec;
 568
 569             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm256_mul_ps(fscal,dx23);
 573             ty               = _mm256_mul_ps(fscal,dy23);
 574             tz               = _mm256_mul_ps(fscal,dz23);
 575
 576             /* Update vectorial force */
 577             fix2             = _mm256_add_ps(fix2,tx);
 578             fiy2             = _mm256_add_ps(fiy2,ty);
 579             fiz2             = _mm256_add_ps(fiz2,tz);
 580
 581             fjx3             = _mm256_add_ps(fjx3,tx);
 582             fjy3             = _mm256_add_ps(fjy3,ty);
 583             fjz3             = _mm256_add_ps(fjz3,tz);
 584
 585             }
 586
 587             /**************************
 588              * CALCULATE INTERACTIONS *
 589              **************************/
 590
 591             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 592             {
 593
 594             /* REACTION-FIELD ELECTROSTATICS */
 595             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 596             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 597
 598             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
 599
 600             /* Update potential sum for this i atom from the interaction with this j atom. */
 601             velec            = _mm256_and_ps(velec,cutoff_mask);
 602             velecsum         = _mm256_add_ps(velecsum,velec);
 603
 604             fscal            = felec;
 605
 606             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 607
 608             /* Calculate temporary vectorial force */
 609             tx               = _mm256_mul_ps(fscal,dx31);
 610             ty               = _mm256_mul_ps(fscal,dy31);
 611             tz               = _mm256_mul_ps(fscal,dz31);
 612
 613             /* Update vectorial force */
 614             fix3             = _mm256_add_ps(fix3,tx);
 615             fiy3             = _mm256_add_ps(fiy3,ty);
 616             fiz3             = _mm256_add_ps(fiz3,tz);
 617
 618             fjx1             = _mm256_add_ps(fjx1,tx);
 619             fjy1             = _mm256_add_ps(fjy1,ty);
 620             fjz1             = _mm256_add_ps(fjz1,tz);
 621
 622             }
 623
 624             /**************************
 625              * CALCULATE INTERACTIONS *
 626              **************************/
 627
 628             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 629             {
 630
 631             /* REACTION-FIELD ELECTROSTATICS */
 632             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 633             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 634
 635             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
 636
 637             /* Update potential sum for this i atom from the interaction with this j atom. */
 638             velec            = _mm256_and_ps(velec,cutoff_mask);
 639             velecsum         = _mm256_add_ps(velecsum,velec);
 640
 641             fscal            = felec;
 642
 643             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 644
 645             /* Calculate temporary vectorial force */
 646             tx               = _mm256_mul_ps(fscal,dx32);
 647             ty               = _mm256_mul_ps(fscal,dy32);
 648             tz               = _mm256_mul_ps(fscal,dz32);
 649
 650             /* Update vectorial force */
 651             fix3             = _mm256_add_ps(fix3,tx);
 652             fiy3             = _mm256_add_ps(fiy3,ty);
 653             fiz3             = _mm256_add_ps(fiz3,tz);
 654
 655             fjx2             = _mm256_add_ps(fjx2,tx);
 656             fjy2             = _mm256_add_ps(fjy2,ty);
 657             fjz2             = _mm256_add_ps(fjz2,tz);
 658
 659             }
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 666             {
 667
 668             /* REACTION-FIELD ELECTROSTATICS */
 669             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 670             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 671
 672             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
 673
 674             /* Update potential sum for this i atom from the interaction with this j atom. */
 675             velec            = _mm256_and_ps(velec,cutoff_mask);
 676             velecsum         = _mm256_add_ps(velecsum,velec);
 677
 678             fscal            = felec;
 679
 680             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 681
 682             /* Calculate temporary vectorial force */
 683             tx               = _mm256_mul_ps(fscal,dx33);
 684             ty               = _mm256_mul_ps(fscal,dy33);
 685             tz               = _mm256_mul_ps(fscal,dz33);
 686
 687             /* Update vectorial force */
 688             fix3             = _mm256_add_ps(fix3,tx);
 689             fiy3             = _mm256_add_ps(fiy3,ty);
 690             fiz3             = _mm256_add_ps(fiz3,tz);
 691
 692             fjx3             = _mm256_add_ps(fjx3,tx);
 693             fjy3             = _mm256_add_ps(fjy3,ty);
 694             fjz3             = _mm256_add_ps(fjz3,tz);
 695
 696             }
 697
 698             fjptrA             = f+j_coord_offsetA;
 699             fjptrB             = f+j_coord_offsetB;
 700             fjptrC             = f+j_coord_offsetC;
 701             fjptrD             = f+j_coord_offsetD;
 702             fjptrE             = f+j_coord_offsetE;
 703             fjptrF             = f+j_coord_offsetF;
 704             fjptrG             = f+j_coord_offsetG;
 705             fjptrH             = f+j_coord_offsetH;
 706
 707             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
 708                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 709                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 710
 711             /* Inner loop uses 368 flops */
 712         }
 713
 714         if(jidx<j_index_end)
 715         {
 716
 717             /* Get j neighbor index, and coordinate index */
 718             jnrlistA         = jjnr[jidx];
 719             jnrlistB         = jjnr[jidx+1];
 720             jnrlistC         = jjnr[jidx+2];
 721             jnrlistD         = jjnr[jidx+3];
 722             jnrlistE         = jjnr[jidx+4];
 723             jnrlistF         = jjnr[jidx+5];
 724             jnrlistG         = jjnr[jidx+6];
 725             jnrlistH         = jjnr[jidx+7];
 726             /* Sign of each element will be negative for non-real atoms.
 727              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 728              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 729              */
 730             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 731                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 732
 733             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 734             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 735             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 736             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 737             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 738             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 739             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 740             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 741             j_coord_offsetA  = DIM*jnrA;
 742             j_coord_offsetB  = DIM*jnrB;
 743             j_coord_offsetC  = DIM*jnrC;
 744             j_coord_offsetD  = DIM*jnrD;
 745             j_coord_offsetE  = DIM*jnrE;
 746             j_coord_offsetF  = DIM*jnrF;
 747             j_coord_offsetG  = DIM*jnrG;
 748             j_coord_offsetH  = DIM*jnrH;
 749
 750             /* load j atom coordinates */
 751             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 752                                                  x+j_coord_offsetC,x+j_coord_offsetD,
 753                                                  x+j_coord_offsetE,x+j_coord_offsetF,
 754                                                  x+j_coord_offsetG,x+j_coord_offsetH,
 755                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 756                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
 757
 758             /* Calculate displacement vector */
 759             dx00             = _mm256_sub_ps(ix0,jx0);
 760             dy00             = _mm256_sub_ps(iy0,jy0);
 761             dz00             = _mm256_sub_ps(iz0,jz0);
 762             dx11             = _mm256_sub_ps(ix1,jx1);
 763             dy11             = _mm256_sub_ps(iy1,jy1);
 764             dz11             = _mm256_sub_ps(iz1,jz1);
 765             dx12             = _mm256_sub_ps(ix1,jx2);
 766             dy12             = _mm256_sub_ps(iy1,jy2);
 767             dz12             = _mm256_sub_ps(iz1,jz2);
 768             dx13             = _mm256_sub_ps(ix1,jx3);
 769             dy13             = _mm256_sub_ps(iy1,jy3);
 770             dz13             = _mm256_sub_ps(iz1,jz3);
 771             dx21             = _mm256_sub_ps(ix2,jx1);
 772             dy21             = _mm256_sub_ps(iy2,jy1);
 773             dz21             = _mm256_sub_ps(iz2,jz1);
 774             dx22             = _mm256_sub_ps(ix2,jx2);
 775             dy22             = _mm256_sub_ps(iy2,jy2);
 776             dz22             = _mm256_sub_ps(iz2,jz2);
 777             dx23             = _mm256_sub_ps(ix2,jx3);
 778             dy23             = _mm256_sub_ps(iy2,jy3);
 779             dz23             = _mm256_sub_ps(iz2,jz3);
 780             dx31             = _mm256_sub_ps(ix3,jx1);
 781             dy31             = _mm256_sub_ps(iy3,jy1);
 782             dz31             = _mm256_sub_ps(iz3,jz1);
 783             dx32             = _mm256_sub_ps(ix3,jx2);
 784             dy32             = _mm256_sub_ps(iy3,jy2);
 785             dz32             = _mm256_sub_ps(iz3,jz2);
 786             dx33             = _mm256_sub_ps(ix3,jx3);
 787             dy33             = _mm256_sub_ps(iy3,jy3);
 788             dz33             = _mm256_sub_ps(iz3,jz3);
 789
 790             /* Calculate squared distance and things based on it */
 791             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
 792             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 793             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 794             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 795             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 796             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 797             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 798             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 799             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 800             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 801
 802             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 803             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 804             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 805             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 806             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 807             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 808             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 809             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 810             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 811
 812             rinvsq00         = gmx_mm256_inv_ps(rsq00);
 813             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 814             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 815             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 816             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 817             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 818             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 819             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 820             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 821             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 822
 823             fjx0             = _mm256_setzero_ps();
 824             fjy0             = _mm256_setzero_ps();
 825             fjz0             = _mm256_setzero_ps();
 826             fjx1             = _mm256_setzero_ps();
 827             fjy1             = _mm256_setzero_ps();
 828             fjz1             = _mm256_setzero_ps();
 829             fjx2             = _mm256_setzero_ps();
 830             fjy2             = _mm256_setzero_ps();
 831             fjz2             = _mm256_setzero_ps();
 832             fjx3             = _mm256_setzero_ps();
 833             fjy3             = _mm256_setzero_ps();
 834             fjz3             = _mm256_setzero_ps();
 835
 836             /**************************
 837              * CALCULATE INTERACTIONS *
 838              **************************/
 839
 840             if (gmx_mm256_any_lt(rsq00,rcutoff2))
 841             {
 842
 843             /* LENNARD-JONES DISPERSION/REPULSION */
 844
 845             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 846             vvdw6            = _mm256_mul_ps(c6_00,rinvsix);
 847             vvdw12           = _mm256_mul_ps(c12_00,_mm256_mul_ps(rinvsix,rinvsix));
 848             vvdw             = _mm256_sub_ps(_mm256_mul_ps( _mm256_sub_ps(vvdw12 , _mm256_mul_ps(c12_00,_mm256_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 849                                           _mm256_mul_ps( _mm256_sub_ps(vvdw6,_mm256_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 850             fvdw             = _mm256_mul_ps(_mm256_sub_ps(vvdw12,vvdw6),rinvsq00);
 851
 852             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
 853
 854             /* Update potential sum for this i atom from the interaction with this j atom. */
 855             vvdw             = _mm256_and_ps(vvdw,cutoff_mask);
 856             vvdw             = _mm256_andnot_ps(dummy_mask,vvdw);
 857             vvdwsum          = _mm256_add_ps(vvdwsum,vvdw);
 858
 859             fscal            = fvdw;
 860
 861             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 862
 863             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 864
 865             /* Calculate temporary vectorial force */
 866             tx               = _mm256_mul_ps(fscal,dx00);
 867             ty               = _mm256_mul_ps(fscal,dy00);
 868             tz               = _mm256_mul_ps(fscal,dz00);
 869
 870             /* Update vectorial force */
 871             fix0             = _mm256_add_ps(fix0,tx);
 872             fiy0             = _mm256_add_ps(fiy0,ty);
 873             fiz0             = _mm256_add_ps(fiz0,tz);
 874
 875             fjx0             = _mm256_add_ps(fjx0,tx);
 876             fjy0             = _mm256_add_ps(fjy0,ty);
 877             fjz0             = _mm256_add_ps(fjz0,tz);
 878
 879             }
 880
 881             /**************************
 882              * CALCULATE INTERACTIONS *
 883              **************************/
 884
 885             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 886             {
 887
 888             /* REACTION-FIELD ELECTROSTATICS */
 889             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 890             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 891
 892             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 893
 894             /* Update potential sum for this i atom from the interaction with this j atom. */
 895             velec            = _mm256_and_ps(velec,cutoff_mask);
 896             velec            = _mm256_andnot_ps(dummy_mask,velec);
 897             velecsum         = _mm256_add_ps(velecsum,velec);
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 902
 903             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 904
 905             /* Calculate temporary vectorial force */
 906             tx               = _mm256_mul_ps(fscal,dx11);
 907             ty               = _mm256_mul_ps(fscal,dy11);
 908             tz               = _mm256_mul_ps(fscal,dz11);
 909
 910             /* Update vectorial force */
 911             fix1             = _mm256_add_ps(fix1,tx);
 912             fiy1             = _mm256_add_ps(fiy1,ty);
 913             fiz1             = _mm256_add_ps(fiz1,tz);
 914
 915             fjx1             = _mm256_add_ps(fjx1,tx);
 916             fjy1             = _mm256_add_ps(fjy1,ty);
 917             fjz1             = _mm256_add_ps(fjz1,tz);
 918
 919             }
 920
 921             /**************************
 922              * CALCULATE INTERACTIONS *
 923              **************************/
 924
 925             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 926             {
 927
 928             /* REACTION-FIELD ELECTROSTATICS */
 929             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 930             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 931
 932             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 933
 934             /* Update potential sum for this i atom from the interaction with this j atom. */
 935             velec            = _mm256_and_ps(velec,cutoff_mask);
 936             velec            = _mm256_andnot_ps(dummy_mask,velec);
 937             velecsum         = _mm256_add_ps(velecsum,velec);
 938
 939             fscal            = felec;
 940
 941             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 942
 943             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 944
 945             /* Calculate temporary vectorial force */
 946             tx               = _mm256_mul_ps(fscal,dx12);
 947             ty               = _mm256_mul_ps(fscal,dy12);
 948             tz               = _mm256_mul_ps(fscal,dz12);
 949
 950             /* Update vectorial force */
 951             fix1             = _mm256_add_ps(fix1,tx);
 952             fiy1             = _mm256_add_ps(fiy1,ty);
 953             fiz1             = _mm256_add_ps(fiz1,tz);
 954
 955             fjx2             = _mm256_add_ps(fjx2,tx);
 956             fjy2             = _mm256_add_ps(fjy2,ty);
 957             fjz2             = _mm256_add_ps(fjz2,tz);
 958
 959             }
 960
 961             /**************************
 962              * CALCULATE INTERACTIONS *
 963              **************************/
 964
 965             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 966             {
 967
 968             /* REACTION-FIELD ELECTROSTATICS */
 969             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 970             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 971
 972             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 973
 974             /* Update potential sum for this i atom from the interaction with this j atom. */
 975             velec            = _mm256_and_ps(velec,cutoff_mask);
 976             velec            = _mm256_andnot_ps(dummy_mask,velec);
 977             velecsum         = _mm256_add_ps(velecsum,velec);
 978
 979             fscal            = felec;
 980
 981             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 982
 983             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 984
 985             /* Calculate temporary vectorial force */
 986             tx               = _mm256_mul_ps(fscal,dx13);
 987             ty               = _mm256_mul_ps(fscal,dy13);
 988             tz               = _mm256_mul_ps(fscal,dz13);
 989
 990             /* Update vectorial force */
 991             fix1             = _mm256_add_ps(fix1,tx);
 992             fiy1             = _mm256_add_ps(fiy1,ty);
 993             fiz1             = _mm256_add_ps(fiz1,tz);
 994
 995             fjx3             = _mm256_add_ps(fjx3,tx);
 996             fjy3             = _mm256_add_ps(fjy3,ty);
 997             fjz3             = _mm256_add_ps(fjz3,tz);
 998
 999             }
1000
1001             /**************************
1002              * CALCULATE INTERACTIONS *
1003              **************************/
1004
1005             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1006             {
1007
1008             /* REACTION-FIELD ELECTROSTATICS */
1009             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
1010             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1011
1012             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1013
1014             /* Update potential sum for this i atom from the interaction with this j atom. */
1015             velec            = _mm256_and_ps(velec,cutoff_mask);
1016             velec            = _mm256_andnot_ps(dummy_mask,velec);
1017             velecsum         = _mm256_add_ps(velecsum,velec);
1018
1019             fscal            = felec;
1020
1021             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1022
1023             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1024
1025             /* Calculate temporary vectorial force */
1026             tx               = _mm256_mul_ps(fscal,dx21);
1027             ty               = _mm256_mul_ps(fscal,dy21);
1028             tz               = _mm256_mul_ps(fscal,dz21);
1029
1030             /* Update vectorial force */
1031             fix2             = _mm256_add_ps(fix2,tx);
1032             fiy2             = _mm256_add_ps(fiy2,ty);
1033             fiz2             = _mm256_add_ps(fiz2,tz);
1034
1035             fjx1             = _mm256_add_ps(fjx1,tx);
1036             fjy1             = _mm256_add_ps(fjy1,ty);
1037             fjz1             = _mm256_add_ps(fjz1,tz);
1038
1039             }
1040
1041             /**************************
1042              * CALCULATE INTERACTIONS *
1043              **************************/
1044
1045             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1046             {
1047
1048             /* REACTION-FIELD ELECTROSTATICS */
1049             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
1050             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1051
1052             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1053
1054             /* Update potential sum for this i atom from the interaction with this j atom. */
1055             velec            = _mm256_and_ps(velec,cutoff_mask);
1056             velec            = _mm256_andnot_ps(dummy_mask,velec);
1057             velecsum         = _mm256_add_ps(velecsum,velec);
1058
1059             fscal            = felec;
1060
1061             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1062
1063             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1064
1065             /* Calculate temporary vectorial force */
1066             tx               = _mm256_mul_ps(fscal,dx22);
1067             ty               = _mm256_mul_ps(fscal,dy22);
1068             tz               = _mm256_mul_ps(fscal,dz22);
1069
1070             /* Update vectorial force */
1071             fix2             = _mm256_add_ps(fix2,tx);
1072             fiy2             = _mm256_add_ps(fiy2,ty);
1073             fiz2             = _mm256_add_ps(fiz2,tz);
1074
1075             fjx2             = _mm256_add_ps(fjx2,tx);
1076             fjy2             = _mm256_add_ps(fjy2,ty);
1077             fjz2             = _mm256_add_ps(fjz2,tz);
1078
1079             }
1080
1081             /**************************
1082              * CALCULATE INTERACTIONS *
1083              **************************/
1084
1085             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1086             {
1087
1088             /* REACTION-FIELD ELECTROSTATICS */
1089             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
1090             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1091
1092             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1093
1094             /* Update potential sum for this i atom from the interaction with this j atom. */
1095             velec            = _mm256_and_ps(velec,cutoff_mask);
1096             velec            = _mm256_andnot_ps(dummy_mask,velec);
1097             velecsum         = _mm256_add_ps(velecsum,velec);
1098
1099             fscal            = felec;
1100
1101             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1102
1103             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1104
1105             /* Calculate temporary vectorial force */
1106             tx               = _mm256_mul_ps(fscal,dx23);
1107             ty               = _mm256_mul_ps(fscal,dy23);
1108             tz               = _mm256_mul_ps(fscal,dz23);
1109
1110             /* Update vectorial force */
1111             fix2             = _mm256_add_ps(fix2,tx);
1112             fiy2             = _mm256_add_ps(fiy2,ty);
1113             fiz2             = _mm256_add_ps(fiz2,tz);
1114
1115             fjx3             = _mm256_add_ps(fjx3,tx);
1116             fjy3             = _mm256_add_ps(fjy3,ty);
1117             fjz3             = _mm256_add_ps(fjz3,tz);
1118
1119             }
1120
1121             /**************************
1122              * CALCULATE INTERACTIONS *
1123              **************************/
1124
1125             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1126             {
1127
1128             /* REACTION-FIELD ELECTROSTATICS */
1129             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1130             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1131
1132             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1133
1134             /* Update potential sum for this i atom from the interaction with this j atom. */
1135             velec            = _mm256_and_ps(velec,cutoff_mask);
1136             velec            = _mm256_andnot_ps(dummy_mask,velec);
1137             velecsum         = _mm256_add_ps(velecsum,velec);
1138
1139             fscal            = felec;
1140
1141             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1142
1143             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1144
1145             /* Calculate temporary vectorial force */
1146             tx               = _mm256_mul_ps(fscal,dx31);
1147             ty               = _mm256_mul_ps(fscal,dy31);
1148             tz               = _mm256_mul_ps(fscal,dz31);
1149
1150             /* Update vectorial force */
1151             fix3             = _mm256_add_ps(fix3,tx);
1152             fiy3             = _mm256_add_ps(fiy3,ty);
1153             fiz3             = _mm256_add_ps(fiz3,tz);
1154
1155             fjx1             = _mm256_add_ps(fjx1,tx);
1156             fjy1             = _mm256_add_ps(fjy1,ty);
1157             fjz1             = _mm256_add_ps(fjz1,tz);
1158
1159             }
1160
1161             /**************************
1162              * CALCULATE INTERACTIONS *
1163              **************************/
1164
1165             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1166             {
1167
1168             /* REACTION-FIELD ELECTROSTATICS */
1169             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1170             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1171
1172             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1173
1174             /* Update potential sum for this i atom from the interaction with this j atom. */
1175             velec            = _mm256_and_ps(velec,cutoff_mask);
1176             velec            = _mm256_andnot_ps(dummy_mask,velec);
1177             velecsum         = _mm256_add_ps(velecsum,velec);
1178
1179             fscal            = felec;
1180
1181             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1182
1183             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1184
1185             /* Calculate temporary vectorial force */
1186             tx               = _mm256_mul_ps(fscal,dx32);
1187             ty               = _mm256_mul_ps(fscal,dy32);
1188             tz               = _mm256_mul_ps(fscal,dz32);
1189
1190             /* Update vectorial force */
1191             fix3             = _mm256_add_ps(fix3,tx);
1192             fiy3             = _mm256_add_ps(fiy3,ty);
1193             fiz3             = _mm256_add_ps(fiz3,tz);
1194
1195             fjx2             = _mm256_add_ps(fjx2,tx);
1196             fjy2             = _mm256_add_ps(fjy2,ty);
1197             fjz2             = _mm256_add_ps(fjz2,tz);
1198
1199             }
1200
1201             /**************************
1202              * CALCULATE INTERACTIONS *
1203              **************************/
1204
1205             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1206             {
1207
1208             /* REACTION-FIELD ELECTROSTATICS */
1209             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1210             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1211
1212             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1213
1214             /* Update potential sum for this i atom from the interaction with this j atom. */
1215             velec            = _mm256_and_ps(velec,cutoff_mask);
1216             velec            = _mm256_andnot_ps(dummy_mask,velec);
1217             velecsum         = _mm256_add_ps(velecsum,velec);
1218
1219             fscal            = felec;
1220
1221             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1222
1223             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1224
1225             /* Calculate temporary vectorial force */
1226             tx               = _mm256_mul_ps(fscal,dx33);
1227             ty               = _mm256_mul_ps(fscal,dy33);
1228             tz               = _mm256_mul_ps(fscal,dz33);
1229
1230             /* Update vectorial force */
1231             fix3             = _mm256_add_ps(fix3,tx);
1232             fiy3             = _mm256_add_ps(fiy3,ty);
1233             fiz3             = _mm256_add_ps(fiz3,tz);
1234
1235             fjx3             = _mm256_add_ps(fjx3,tx);
1236             fjy3             = _mm256_add_ps(fjy3,ty);
1237             fjz3             = _mm256_add_ps(fjz3,tz);
1238
1239             }
1240
1241             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1242             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1243             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1244             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1245             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1246             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1247             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1248             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1249
1250             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1251                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1252                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1253
1254             /* Inner loop uses 368 flops */
1255         }
1256
1257         /* End of innermost loop */
1258
1259         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1260                                                  f+i_coord_offset,fshift+i_shift_offset);
1261
1262         ggid                        = gid[iidx];
1263         /* Update potential energies */
1264         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1265         gmx_mm256_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1266
1267         /* Increment number of inner iterations */
1268         inneriter                  += j_index_end - j_index_start;
1269
1270         /* Outer loop uses 26 flops */
1271     }
1272
1273     /* Increment number of outer iterations */
1274     outeriter        += nri;
1275
1276     /* Update outer/inner flops */
1277
1278     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1279 }
1280 /*
1281  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_single
1282  * Electrostatics interaction: ReactionField
1283  * VdW interaction:            LennardJones
1284  * Geometry:                   Water4-Water4
1285  * Calculate force/pot:        Force
1286  */
1287 void
1288 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_avx_256_single
1289                     (t_nblist * gmx_restrict                nlist,
1290                      rvec * gmx_restrict                    xx,
1291                      rvec * gmx_restrict                    ff,
1292                      t_forcerec * gmx_restrict              fr,
1293                      t_mdatoms * gmx_restrict               mdatoms,
1294                      nb_kernel_data_t * gmx_restrict        kernel_data,
1295                      t_nrnb * gmx_restrict                  nrnb)
1296 {
1297     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1298      * just 0 for non-waters.
1299      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1300      * jnr indices corresponding to data put in the four positions in the SIMD register.
1301      */
1302     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1303     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1304     int              jnrA,jnrB,jnrC,jnrD;
1305     int              jnrE,jnrF,jnrG,jnrH;
1306     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1307     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1308     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1309     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1310     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1311     real             rcutoff_scalar;
1312     real             *shiftvec,*fshift,*x,*f;
1313     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1314     real             scratch[4*DIM];
1315     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1316     real *           vdwioffsetptr0;
1317     __m256           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1318     real *           vdwioffsetptr1;
1319     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1320     real *           vdwioffsetptr2;
1321     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1322     real *           vdwioffsetptr3;
1323     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1324     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D,vdwjidx0E,vdwjidx0F,vdwjidx0G,vdwjidx0H;
1325     __m256           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1326     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1327     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1328     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1329     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1330     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1331     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1332     __m256           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1333     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1334     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1335     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1336     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1337     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1338     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1339     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1340     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1341     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1342     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1343     real             *charge;
1344     int              nvdwtype;
1345     __m256           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1346     int              *vdwtype;
1347     real             *vdwparam;
1348     __m256           one_sixth   = _mm256_set1_ps(1.0/6.0);
1349     __m256           one_twelfth = _mm256_set1_ps(1.0/12.0);
1350     __m256           dummy_mask,cutoff_mask;
1351     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1352     __m256           one     = _mm256_set1_ps(1.0);
1353     __m256           two     = _mm256_set1_ps(2.0);
1354     x                = xx[0];
1355     f                = ff[0];
1356
1357     nri              = nlist->nri;
1358     iinr             = nlist->iinr;
1359     jindex           = nlist->jindex;
1360     jjnr             = nlist->jjnr;
1361     shiftidx         = nlist->shift;
1362     gid              = nlist->gid;
1363     shiftvec         = fr->shift_vec[0];
1364     fshift           = fr->fshift[0];
1365     facel            = _mm256_set1_ps(fr->epsfac);
1366     charge           = mdatoms->chargeA;
1367     krf              = _mm256_set1_ps(fr->ic->k_rf);
1368     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1369     crf              = _mm256_set1_ps(fr->ic->c_rf);
1370     nvdwtype         = fr->ntype;
1371     vdwparam         = fr->nbfp;
1372     vdwtype          = mdatoms->typeA;
1373
1374     /* Setup water-specific parameters */
1375     inr              = nlist->iinr[0];
1376     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1377     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1378     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1379     vdwioffsetptr0   = vdwparam+2*nvdwtype*vdwtype[inr+0];
1380
1381     jq1              = _mm256_set1_ps(charge[inr+1]);
1382     jq2              = _mm256_set1_ps(charge[inr+2]);
1383     jq3              = _mm256_set1_ps(charge[inr+3]);
1384     vdwjidx0A        = 2*vdwtype[inr+0];
1385     c6_00            = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A]);
1386     c12_00           = _mm256_set1_ps(vdwioffsetptr0[vdwjidx0A+1]);
1387     qq11             = _mm256_mul_ps(iq1,jq1);
1388     qq12             = _mm256_mul_ps(iq1,jq2);
1389     qq13             = _mm256_mul_ps(iq1,jq3);
1390     qq21             = _mm256_mul_ps(iq2,jq1);
1391     qq22             = _mm256_mul_ps(iq2,jq2);
1392     qq23             = _mm256_mul_ps(iq2,jq3);
1393     qq31             = _mm256_mul_ps(iq3,jq1);
1394     qq32             = _mm256_mul_ps(iq3,jq2);
1395     qq33             = _mm256_mul_ps(iq3,jq3);
1396
1397     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1398     rcutoff_scalar   = fr->rcoulomb;
1399     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1400     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1401
1402     sh_vdw_invrcut6  = _mm256_set1_ps(fr->ic->sh_invrc6);
1403     rvdw             = _mm256_set1_ps(fr->rvdw);
1404
1405     /* Avoid stupid compiler warnings */
1406     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1407     j_coord_offsetA = 0;
1408     j_coord_offsetB = 0;
1409     j_coord_offsetC = 0;
1410     j_coord_offsetD = 0;
1411     j_coord_offsetE = 0;
1412     j_coord_offsetF = 0;
1413     j_coord_offsetG = 0;
1414     j_coord_offsetH = 0;
1415
1416     outeriter        = 0;
1417     inneriter        = 0;
1418
1419     for(iidx=0;iidx<4*DIM;iidx++)
1420     {
1421         scratch[iidx] = 0.0;
1422     }
1423
1424     /* Start outer loop over neighborlists */
1425     for(iidx=0; iidx<nri; iidx++)
1426     {
1427         /* Load shift vector for this list */
1428         i_shift_offset   = DIM*shiftidx[iidx];
1429
1430         /* Load limits for loop over neighbors */
1431         j_index_start    = jindex[iidx];
1432         j_index_end      = jindex[iidx+1];
1433
1434         /* Get outer coordinate index */
1435         inr              = iinr[iidx];
1436         i_coord_offset   = DIM*inr;
1437
1438         /* Load i particle coords and add shift vector */
1439         gmx_mm256_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1440                                                     &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1441
1442         fix0             = _mm256_setzero_ps();
1443         fiy0             = _mm256_setzero_ps();
1444         fiz0             = _mm256_setzero_ps();
1445         fix1             = _mm256_setzero_ps();
1446         fiy1             = _mm256_setzero_ps();
1447         fiz1             = _mm256_setzero_ps();
1448         fix2             = _mm256_setzero_ps();
1449         fiy2             = _mm256_setzero_ps();
1450         fiz2             = _mm256_setzero_ps();
1451         fix3             = _mm256_setzero_ps();
1452         fiy3             = _mm256_setzero_ps();
1453         fiz3             = _mm256_setzero_ps();
1454
1455         /* Start inner kernel loop */
1456         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1457         {
1458
1459             /* Get j neighbor index, and coordinate index */
1460             jnrA             = jjnr[jidx];
1461             jnrB             = jjnr[jidx+1];
1462             jnrC             = jjnr[jidx+2];
1463             jnrD             = jjnr[jidx+3];
1464             jnrE             = jjnr[jidx+4];
1465             jnrF             = jjnr[jidx+5];
1466             jnrG             = jjnr[jidx+6];
1467             jnrH             = jjnr[jidx+7];
1468             j_coord_offsetA  = DIM*jnrA;
1469             j_coord_offsetB  = DIM*jnrB;
1470             j_coord_offsetC  = DIM*jnrC;
1471             j_coord_offsetD  = DIM*jnrD;
1472             j_coord_offsetE  = DIM*jnrE;
1473             j_coord_offsetF  = DIM*jnrF;
1474             j_coord_offsetG  = DIM*jnrG;
1475             j_coord_offsetH  = DIM*jnrH;
1476
1477             /* load j atom coordinates */
1478             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1479                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1480                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1481                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1482                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1483                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1484
1485             /* Calculate displacement vector */
1486             dx00             = _mm256_sub_ps(ix0,jx0);
1487             dy00             = _mm256_sub_ps(iy0,jy0);
1488             dz00             = _mm256_sub_ps(iz0,jz0);
1489             dx11             = _mm256_sub_ps(ix1,jx1);
1490             dy11             = _mm256_sub_ps(iy1,jy1);
1491             dz11             = _mm256_sub_ps(iz1,jz1);
1492             dx12             = _mm256_sub_ps(ix1,jx2);
1493             dy12             = _mm256_sub_ps(iy1,jy2);
1494             dz12             = _mm256_sub_ps(iz1,jz2);
1495             dx13             = _mm256_sub_ps(ix1,jx3);
1496             dy13             = _mm256_sub_ps(iy1,jy3);
1497             dz13             = _mm256_sub_ps(iz1,jz3);
1498             dx21             = _mm256_sub_ps(ix2,jx1);
1499             dy21             = _mm256_sub_ps(iy2,jy1);
1500             dz21             = _mm256_sub_ps(iz2,jz1);
1501             dx22             = _mm256_sub_ps(ix2,jx2);
1502             dy22             = _mm256_sub_ps(iy2,jy2);
1503             dz22             = _mm256_sub_ps(iz2,jz2);
1504             dx23             = _mm256_sub_ps(ix2,jx3);
1505             dy23             = _mm256_sub_ps(iy2,jy3);
1506             dz23             = _mm256_sub_ps(iz2,jz3);
1507             dx31             = _mm256_sub_ps(ix3,jx1);
1508             dy31             = _mm256_sub_ps(iy3,jy1);
1509             dz31             = _mm256_sub_ps(iz3,jz1);
1510             dx32             = _mm256_sub_ps(ix3,jx2);
1511             dy32             = _mm256_sub_ps(iy3,jy2);
1512             dz32             = _mm256_sub_ps(iz3,jz2);
1513             dx33             = _mm256_sub_ps(ix3,jx3);
1514             dy33             = _mm256_sub_ps(iy3,jy3);
1515             dz33             = _mm256_sub_ps(iz3,jz3);
1516
1517             /* Calculate squared distance and things based on it */
1518             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1519             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1520             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1521             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1522             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1523             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1524             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1525             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1526             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1527             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1528
1529             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1530             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1531             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1532             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1533             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1534             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1535             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1536             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1537             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1538
1539             rinvsq00         = gmx_mm256_inv_ps(rsq00);
1540             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1541             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1542             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1543             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1544             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1545             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1546             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1547             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1548             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1549
1550             fjx0             = _mm256_setzero_ps();
1551             fjy0             = _mm256_setzero_ps();
1552             fjz0             = _mm256_setzero_ps();
1553             fjx1             = _mm256_setzero_ps();
1554             fjy1             = _mm256_setzero_ps();
1555             fjz1             = _mm256_setzero_ps();
1556             fjx2             = _mm256_setzero_ps();
1557             fjy2             = _mm256_setzero_ps();
1558             fjz2             = _mm256_setzero_ps();
1559             fjx3             = _mm256_setzero_ps();
1560             fjy3             = _mm256_setzero_ps();
1561             fjz3             = _mm256_setzero_ps();
1562
1563             /**************************
1564              * CALCULATE INTERACTIONS *
1565              **************************/
1566
1567             if (gmx_mm256_any_lt(rsq00,rcutoff2))
1568             {
1569
1570             /* LENNARD-JONES DISPERSION/REPULSION */
1571
1572             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1573             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
1574
1575             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
1576
1577             fscal            = fvdw;
1578
1579             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1580
1581             /* Calculate temporary vectorial force */
1582             tx               = _mm256_mul_ps(fscal,dx00);
1583             ty               = _mm256_mul_ps(fscal,dy00);
1584             tz               = _mm256_mul_ps(fscal,dz00);
1585
1586             /* Update vectorial force */
1587             fix0             = _mm256_add_ps(fix0,tx);
1588             fiy0             = _mm256_add_ps(fiy0,ty);
1589             fiz0             = _mm256_add_ps(fiz0,tz);
1590
1591             fjx0             = _mm256_add_ps(fjx0,tx);
1592             fjy0             = _mm256_add_ps(fjy0,ty);
1593             fjz0             = _mm256_add_ps(fjz0,tz);
1594
1595             }
1596
1597             /**************************
1598              * CALCULATE INTERACTIONS *
1599              **************************/
1600
1601             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1602             {
1603
1604             /* REACTION-FIELD ELECTROSTATICS */
1605             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1606
1607             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1608
1609             fscal            = felec;
1610
1611             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1612
1613             /* Calculate temporary vectorial force */
1614             tx               = _mm256_mul_ps(fscal,dx11);
1615             ty               = _mm256_mul_ps(fscal,dy11);
1616             tz               = _mm256_mul_ps(fscal,dz11);
1617
1618             /* Update vectorial force */
1619             fix1             = _mm256_add_ps(fix1,tx);
1620             fiy1             = _mm256_add_ps(fiy1,ty);
1621             fiz1             = _mm256_add_ps(fiz1,tz);
1622
1623             fjx1             = _mm256_add_ps(fjx1,tx);
1624             fjy1             = _mm256_add_ps(fjy1,ty);
1625             fjz1             = _mm256_add_ps(fjz1,tz);
1626
1627             }
1628
1629             /**************************
1630              * CALCULATE INTERACTIONS *
1631              **************************/
1632
1633             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1634             {
1635
1636             /* REACTION-FIELD ELECTROSTATICS */
1637             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1638
1639             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1640
1641             fscal            = felec;
1642
1643             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1644
1645             /* Calculate temporary vectorial force */
1646             tx               = _mm256_mul_ps(fscal,dx12);
1647             ty               = _mm256_mul_ps(fscal,dy12);
1648             tz               = _mm256_mul_ps(fscal,dz12);
1649
1650             /* Update vectorial force */
1651             fix1             = _mm256_add_ps(fix1,tx);
1652             fiy1             = _mm256_add_ps(fiy1,ty);
1653             fiz1             = _mm256_add_ps(fiz1,tz);
1654
1655             fjx2             = _mm256_add_ps(fjx2,tx);
1656             fjy2             = _mm256_add_ps(fjy2,ty);
1657             fjz2             = _mm256_add_ps(fjz2,tz);
1658
1659             }
1660
1661             /**************************
1662              * CALCULATE INTERACTIONS *
1663              **************************/
1664
1665             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1666             {
1667
1668             /* REACTION-FIELD ELECTROSTATICS */
1669             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1670
1671             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1672
1673             fscal            = felec;
1674
1675             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1676
1677             /* Calculate temporary vectorial force */
1678             tx               = _mm256_mul_ps(fscal,dx13);
1679             ty               = _mm256_mul_ps(fscal,dy13);
1680             tz               = _mm256_mul_ps(fscal,dz13);
1681
1682             /* Update vectorial force */
1683             fix1             = _mm256_add_ps(fix1,tx);
1684             fiy1             = _mm256_add_ps(fiy1,ty);
1685             fiz1             = _mm256_add_ps(fiz1,tz);
1686
1687             fjx3             = _mm256_add_ps(fjx3,tx);
1688             fjy3             = _mm256_add_ps(fjy3,ty);
1689             fjz3             = _mm256_add_ps(fjz3,tz);
1690
1691             }
1692
1693             /**************************
1694              * CALCULATE INTERACTIONS *
1695              **************************/
1696
1697             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1698             {
1699
1700             /* REACTION-FIELD ELECTROSTATICS */
1701             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1702
1703             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1704
1705             fscal            = felec;
1706
1707             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1708
1709             /* Calculate temporary vectorial force */
1710             tx               = _mm256_mul_ps(fscal,dx21);
1711             ty               = _mm256_mul_ps(fscal,dy21);
1712             tz               = _mm256_mul_ps(fscal,dz21);
1713
1714             /* Update vectorial force */
1715             fix2             = _mm256_add_ps(fix2,tx);
1716             fiy2             = _mm256_add_ps(fiy2,ty);
1717             fiz2             = _mm256_add_ps(fiz2,tz);
1718
1719             fjx1             = _mm256_add_ps(fjx1,tx);
1720             fjy1             = _mm256_add_ps(fjy1,ty);
1721             fjz1             = _mm256_add_ps(fjz1,tz);
1722
1723             }
1724
1725             /**************************
1726              * CALCULATE INTERACTIONS *
1727              **************************/
1728
1729             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1730             {
1731
1732             /* REACTION-FIELD ELECTROSTATICS */
1733             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1734
1735             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1736
1737             fscal            = felec;
1738
1739             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1740
1741             /* Calculate temporary vectorial force */
1742             tx               = _mm256_mul_ps(fscal,dx22);
1743             ty               = _mm256_mul_ps(fscal,dy22);
1744             tz               = _mm256_mul_ps(fscal,dz22);
1745
1746             /* Update vectorial force */
1747             fix2             = _mm256_add_ps(fix2,tx);
1748             fiy2             = _mm256_add_ps(fiy2,ty);
1749             fiz2             = _mm256_add_ps(fiz2,tz);
1750
1751             fjx2             = _mm256_add_ps(fjx2,tx);
1752             fjy2             = _mm256_add_ps(fjy2,ty);
1753             fjz2             = _mm256_add_ps(fjz2,tz);
1754
1755             }
1756
1757             /**************************
1758              * CALCULATE INTERACTIONS *
1759              **************************/
1760
1761             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1762             {
1763
1764             /* REACTION-FIELD ELECTROSTATICS */
1765             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1766
1767             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1768
1769             fscal            = felec;
1770
1771             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1772
1773             /* Calculate temporary vectorial force */
1774             tx               = _mm256_mul_ps(fscal,dx23);
1775             ty               = _mm256_mul_ps(fscal,dy23);
1776             tz               = _mm256_mul_ps(fscal,dz23);
1777
1778             /* Update vectorial force */
1779             fix2             = _mm256_add_ps(fix2,tx);
1780             fiy2             = _mm256_add_ps(fiy2,ty);
1781             fiz2             = _mm256_add_ps(fiz2,tz);
1782
1783             fjx3             = _mm256_add_ps(fjx3,tx);
1784             fjy3             = _mm256_add_ps(fjy3,ty);
1785             fjz3             = _mm256_add_ps(fjz3,tz);
1786
1787             }
1788
1789             /**************************
1790              * CALCULATE INTERACTIONS *
1791              **************************/
1792
1793             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1794             {
1795
1796             /* REACTION-FIELD ELECTROSTATICS */
1797             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1798
1799             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1800
1801             fscal            = felec;
1802
1803             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1804
1805             /* Calculate temporary vectorial force */
1806             tx               = _mm256_mul_ps(fscal,dx31);
1807             ty               = _mm256_mul_ps(fscal,dy31);
1808             tz               = _mm256_mul_ps(fscal,dz31);
1809
1810             /* Update vectorial force */
1811             fix3             = _mm256_add_ps(fix3,tx);
1812             fiy3             = _mm256_add_ps(fiy3,ty);
1813             fiz3             = _mm256_add_ps(fiz3,tz);
1814
1815             fjx1             = _mm256_add_ps(fjx1,tx);
1816             fjy1             = _mm256_add_ps(fjy1,ty);
1817             fjz1             = _mm256_add_ps(fjz1,tz);
1818
1819             }
1820
1821             /**************************
1822              * CALCULATE INTERACTIONS *
1823              **************************/
1824
1825             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1826             {
1827
1828             /* REACTION-FIELD ELECTROSTATICS */
1829             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1830
1831             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1832
1833             fscal            = felec;
1834
1835             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1836
1837             /* Calculate temporary vectorial force */
1838             tx               = _mm256_mul_ps(fscal,dx32);
1839             ty               = _mm256_mul_ps(fscal,dy32);
1840             tz               = _mm256_mul_ps(fscal,dz32);
1841
1842             /* Update vectorial force */
1843             fix3             = _mm256_add_ps(fix3,tx);
1844             fiy3             = _mm256_add_ps(fiy3,ty);
1845             fiz3             = _mm256_add_ps(fiz3,tz);
1846
1847             fjx2             = _mm256_add_ps(fjx2,tx);
1848             fjy2             = _mm256_add_ps(fjy2,ty);
1849             fjz2             = _mm256_add_ps(fjz2,tz);
1850
1851             }
1852
1853             /**************************
1854              * CALCULATE INTERACTIONS *
1855              **************************/
1856
1857             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1858             {
1859
1860             /* REACTION-FIELD ELECTROSTATICS */
1861             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1862
1863             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1864
1865             fscal            = felec;
1866
1867             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1868
1869             /* Calculate temporary vectorial force */
1870             tx               = _mm256_mul_ps(fscal,dx33);
1871             ty               = _mm256_mul_ps(fscal,dy33);
1872             tz               = _mm256_mul_ps(fscal,dz33);
1873
1874             /* Update vectorial force */
1875             fix3             = _mm256_add_ps(fix3,tx);
1876             fiy3             = _mm256_add_ps(fiy3,ty);
1877             fiz3             = _mm256_add_ps(fiz3,tz);
1878
1879             fjx3             = _mm256_add_ps(fjx3,tx);
1880             fjy3             = _mm256_add_ps(fjy3,ty);
1881             fjz3             = _mm256_add_ps(fjz3,tz);
1882
1883             }
1884
1885             fjptrA             = f+j_coord_offsetA;
1886             fjptrB             = f+j_coord_offsetB;
1887             fjptrC             = f+j_coord_offsetC;
1888             fjptrD             = f+j_coord_offsetD;
1889             fjptrE             = f+j_coord_offsetE;
1890             fjptrF             = f+j_coord_offsetF;
1891             fjptrG             = f+j_coord_offsetG;
1892             fjptrH             = f+j_coord_offsetH;
1893
1894             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
1895                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1896                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1897
1898             /* Inner loop uses 303 flops */
1899         }
1900
1901         if(jidx<j_index_end)
1902         {
1903
1904             /* Get j neighbor index, and coordinate index */
1905             jnrlistA         = jjnr[jidx];
1906             jnrlistB         = jjnr[jidx+1];
1907             jnrlistC         = jjnr[jidx+2];
1908             jnrlistD         = jjnr[jidx+3];
1909             jnrlistE         = jjnr[jidx+4];
1910             jnrlistF         = jjnr[jidx+5];
1911             jnrlistG         = jjnr[jidx+6];
1912             jnrlistH         = jjnr[jidx+7];
1913             /* Sign of each element will be negative for non-real atoms.
1914              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1915              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1916              */
1917             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1918                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1919
1920             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1921             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1922             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1923             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1924             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1925             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1926             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1927             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1928             j_coord_offsetA  = DIM*jnrA;
1929             j_coord_offsetB  = DIM*jnrB;
1930             j_coord_offsetC  = DIM*jnrC;
1931             j_coord_offsetD  = DIM*jnrD;
1932             j_coord_offsetE  = DIM*jnrE;
1933             j_coord_offsetF  = DIM*jnrF;
1934             j_coord_offsetG  = DIM*jnrG;
1935             j_coord_offsetH  = DIM*jnrH;
1936
1937             /* load j atom coordinates */
1938             gmx_mm256_load_4rvec_8ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1939                                                  x+j_coord_offsetC,x+j_coord_offsetD,
1940                                                  x+j_coord_offsetE,x+j_coord_offsetF,
1941                                                  x+j_coord_offsetG,x+j_coord_offsetH,
1942                                                  &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1943                                                  &jy2,&jz2,&jx3,&jy3,&jz3);
1944
1945             /* Calculate displacement vector */
1946             dx00             = _mm256_sub_ps(ix0,jx0);
1947             dy00             = _mm256_sub_ps(iy0,jy0);
1948             dz00             = _mm256_sub_ps(iz0,jz0);
1949             dx11             = _mm256_sub_ps(ix1,jx1);
1950             dy11             = _mm256_sub_ps(iy1,jy1);
1951             dz11             = _mm256_sub_ps(iz1,jz1);
1952             dx12             = _mm256_sub_ps(ix1,jx2);
1953             dy12             = _mm256_sub_ps(iy1,jy2);
1954             dz12             = _mm256_sub_ps(iz1,jz2);
1955             dx13             = _mm256_sub_ps(ix1,jx3);
1956             dy13             = _mm256_sub_ps(iy1,jy3);
1957             dz13             = _mm256_sub_ps(iz1,jz3);
1958             dx21             = _mm256_sub_ps(ix2,jx1);
1959             dy21             = _mm256_sub_ps(iy2,jy1);
1960             dz21             = _mm256_sub_ps(iz2,jz1);
1961             dx22             = _mm256_sub_ps(ix2,jx2);
1962             dy22             = _mm256_sub_ps(iy2,jy2);
1963             dz22             = _mm256_sub_ps(iz2,jz2);
1964             dx23             = _mm256_sub_ps(ix2,jx3);
1965             dy23             = _mm256_sub_ps(iy2,jy3);
1966             dz23             = _mm256_sub_ps(iz2,jz3);
1967             dx31             = _mm256_sub_ps(ix3,jx1);
1968             dy31             = _mm256_sub_ps(iy3,jy1);
1969             dz31             = _mm256_sub_ps(iz3,jz1);
1970             dx32             = _mm256_sub_ps(ix3,jx2);
1971             dy32             = _mm256_sub_ps(iy3,jy2);
1972             dz32             = _mm256_sub_ps(iz3,jz2);
1973             dx33             = _mm256_sub_ps(ix3,jx3);
1974             dy33             = _mm256_sub_ps(iy3,jy3);
1975             dz33             = _mm256_sub_ps(iz3,jz3);
1976
1977             /* Calculate squared distance and things based on it */
1978             rsq00            = gmx_mm256_calc_rsq_ps(dx00,dy00,dz00);
1979             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1980             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1981             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1982             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1983             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1984             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1985             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1986             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1987             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1988
1989             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1990             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1991             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1992             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1993             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1994             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1995             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1996             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1997             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1998
1999             rinvsq00         = gmx_mm256_inv_ps(rsq00);
2000             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
2001             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
2002             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
2003             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
2004             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
2005             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
2006             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
2007             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
2008             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
2009
2010             fjx0             = _mm256_setzero_ps();
2011             fjy0             = _mm256_setzero_ps();
2012             fjz0             = _mm256_setzero_ps();
2013             fjx1             = _mm256_setzero_ps();
2014             fjy1             = _mm256_setzero_ps();
2015             fjz1             = _mm256_setzero_ps();
2016             fjx2             = _mm256_setzero_ps();
2017             fjy2             = _mm256_setzero_ps();
2018             fjz2             = _mm256_setzero_ps();
2019             fjx3             = _mm256_setzero_ps();
2020             fjy3             = _mm256_setzero_ps();
2021             fjz3             = _mm256_setzero_ps();
2022
2023             /**************************
2024              * CALCULATE INTERACTIONS *
2025              **************************/
2026
2027             if (gmx_mm256_any_lt(rsq00,rcutoff2))
2028             {
2029
2030             /* LENNARD-JONES DISPERSION/REPULSION */
2031
2032             rinvsix          = _mm256_mul_ps(_mm256_mul_ps(rinvsq00,rinvsq00),rinvsq00);
2033             fvdw             = _mm256_mul_ps(_mm256_sub_ps(_mm256_mul_ps(c12_00,rinvsix),c6_00),_mm256_mul_ps(rinvsix,rinvsq00));
2034
2035             cutoff_mask      = _mm256_cmp_ps(rsq00,rcutoff2,_CMP_LT_OQ);
2036
2037             fscal            = fvdw;
2038
2039             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2040
2041             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2042
2043             /* Calculate temporary vectorial force */
2044             tx               = _mm256_mul_ps(fscal,dx00);
2045             ty               = _mm256_mul_ps(fscal,dy00);
2046             tz               = _mm256_mul_ps(fscal,dz00);
2047
2048             /* Update vectorial force */
2049             fix0             = _mm256_add_ps(fix0,tx);
2050             fiy0             = _mm256_add_ps(fiy0,ty);
2051             fiz0             = _mm256_add_ps(fiz0,tz);
2052
2053             fjx0             = _mm256_add_ps(fjx0,tx);
2054             fjy0             = _mm256_add_ps(fjy0,ty);
2055             fjz0             = _mm256_add_ps(fjz0,tz);
2056
2057             }
2058
2059             /**************************
2060              * CALCULATE INTERACTIONS *
2061              **************************/
2062
2063             if (gmx_mm256_any_lt(rsq11,rcutoff2))
2064             {
2065
2066             /* REACTION-FIELD ELECTROSTATICS */
2067             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
2068
2069             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
2070
2071             fscal            = felec;
2072
2073             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2074
2075             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2076
2077             /* Calculate temporary vectorial force */
2078             tx               = _mm256_mul_ps(fscal,dx11);
2079             ty               = _mm256_mul_ps(fscal,dy11);
2080             tz               = _mm256_mul_ps(fscal,dz11);
2081
2082             /* Update vectorial force */
2083             fix1             = _mm256_add_ps(fix1,tx);
2084             fiy1             = _mm256_add_ps(fiy1,ty);
2085             fiz1             = _mm256_add_ps(fiz1,tz);
2086
2087             fjx1             = _mm256_add_ps(fjx1,tx);
2088             fjy1             = _mm256_add_ps(fjy1,ty);
2089             fjz1             = _mm256_add_ps(fjz1,tz);
2090
2091             }
2092
2093             /**************************
2094              * CALCULATE INTERACTIONS *
2095              **************************/
2096
2097             if (gmx_mm256_any_lt(rsq12,rcutoff2))
2098             {
2099
2100             /* REACTION-FIELD ELECTROSTATICS */
2101             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
2102
2103             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
2104
2105             fscal            = felec;
2106
2107             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2108
2109             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2110
2111             /* Calculate temporary vectorial force */
2112             tx               = _mm256_mul_ps(fscal,dx12);
2113             ty               = _mm256_mul_ps(fscal,dy12);
2114             tz               = _mm256_mul_ps(fscal,dz12);
2115
2116             /* Update vectorial force */
2117             fix1             = _mm256_add_ps(fix1,tx);
2118             fiy1             = _mm256_add_ps(fiy1,ty);
2119             fiz1             = _mm256_add_ps(fiz1,tz);
2120
2121             fjx2             = _mm256_add_ps(fjx2,tx);
2122             fjy2             = _mm256_add_ps(fjy2,ty);
2123             fjz2             = _mm256_add_ps(fjz2,tz);
2124
2125             }
2126
2127             /**************************
2128              * CALCULATE INTERACTIONS *
2129              **************************/
2130
2131             if (gmx_mm256_any_lt(rsq13,rcutoff2))
2132             {
2133
2134             /* REACTION-FIELD ELECTROSTATICS */
2135             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
2136
2137             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
2138
2139             fscal            = felec;
2140
2141             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2142
2143             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2144
2145             /* Calculate temporary vectorial force */
2146             tx               = _mm256_mul_ps(fscal,dx13);
2147             ty               = _mm256_mul_ps(fscal,dy13);
2148             tz               = _mm256_mul_ps(fscal,dz13);
2149
2150             /* Update vectorial force */
2151             fix1             = _mm256_add_ps(fix1,tx);
2152             fiy1             = _mm256_add_ps(fiy1,ty);
2153             fiz1             = _mm256_add_ps(fiz1,tz);
2154
2155             fjx3             = _mm256_add_ps(fjx3,tx);
2156             fjy3             = _mm256_add_ps(fjy3,ty);
2157             fjz3             = _mm256_add_ps(fjz3,tz);
2158
2159             }
2160
2161             /**************************
2162              * CALCULATE INTERACTIONS *
2163              **************************/
2164
2165             if (gmx_mm256_any_lt(rsq21,rcutoff2))
2166             {
2167
2168             /* REACTION-FIELD ELECTROSTATICS */
2169             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
2170
2171             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
2172
2173             fscal            = felec;
2174
2175             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2176
2177             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2178
2179             /* Calculate temporary vectorial force */
2180             tx               = _mm256_mul_ps(fscal,dx21);
2181             ty               = _mm256_mul_ps(fscal,dy21);
2182             tz               = _mm256_mul_ps(fscal,dz21);
2183
2184             /* Update vectorial force */
2185             fix2             = _mm256_add_ps(fix2,tx);
2186             fiy2             = _mm256_add_ps(fiy2,ty);
2187             fiz2             = _mm256_add_ps(fiz2,tz);
2188
2189             fjx1             = _mm256_add_ps(fjx1,tx);
2190             fjy1             = _mm256_add_ps(fjy1,ty);
2191             fjz1             = _mm256_add_ps(fjz1,tz);
2192
2193             }
2194
2195             /**************************
2196              * CALCULATE INTERACTIONS *
2197              **************************/
2198
2199             if (gmx_mm256_any_lt(rsq22,rcutoff2))
2200             {
2201
2202             /* REACTION-FIELD ELECTROSTATICS */
2203             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
2204
2205             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
2206
2207             fscal            = felec;
2208
2209             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2210
2211             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2212
2213             /* Calculate temporary vectorial force */
2214             tx               = _mm256_mul_ps(fscal,dx22);
2215             ty               = _mm256_mul_ps(fscal,dy22);
2216             tz               = _mm256_mul_ps(fscal,dz22);
2217
2218             /* Update vectorial force */
2219             fix2             = _mm256_add_ps(fix2,tx);
2220             fiy2             = _mm256_add_ps(fiy2,ty);
2221             fiz2             = _mm256_add_ps(fiz2,tz);
2222
2223             fjx2             = _mm256_add_ps(fjx2,tx);
2224             fjy2             = _mm256_add_ps(fjy2,ty);
2225             fjz2             = _mm256_add_ps(fjz2,tz);
2226
2227             }
2228
2229             /**************************
2230              * CALCULATE INTERACTIONS *
2231              **************************/
2232
2233             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2234             {
2235
2236             /* REACTION-FIELD ELECTROSTATICS */
2237             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2238
2239             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
2240
2241             fscal            = felec;
2242
2243             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2244
2245             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2246
2247             /* Calculate temporary vectorial force */
2248             tx               = _mm256_mul_ps(fscal,dx23);
2249             ty               = _mm256_mul_ps(fscal,dy23);
2250             tz               = _mm256_mul_ps(fscal,dz23);
2251
2252             /* Update vectorial force */
2253             fix2             = _mm256_add_ps(fix2,tx);
2254             fiy2             = _mm256_add_ps(fiy2,ty);
2255             fiz2             = _mm256_add_ps(fiz2,tz);
2256
2257             fjx3             = _mm256_add_ps(fjx3,tx);
2258             fjy3             = _mm256_add_ps(fjy3,ty);
2259             fjz3             = _mm256_add_ps(fjz3,tz);
2260
2261             }
2262
2263             /**************************
2264              * CALCULATE INTERACTIONS *
2265              **************************/
2266
2267             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2268             {
2269
2270             /* REACTION-FIELD ELECTROSTATICS */
2271             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2272
2273             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
2274
2275             fscal            = felec;
2276
2277             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2278
2279             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2280
2281             /* Calculate temporary vectorial force */
2282             tx               = _mm256_mul_ps(fscal,dx31);
2283             ty               = _mm256_mul_ps(fscal,dy31);
2284             tz               = _mm256_mul_ps(fscal,dz31);
2285
2286             /* Update vectorial force */
2287             fix3             = _mm256_add_ps(fix3,tx);
2288             fiy3             = _mm256_add_ps(fiy3,ty);
2289             fiz3             = _mm256_add_ps(fiz3,tz);
2290
2291             fjx1             = _mm256_add_ps(fjx1,tx);
2292             fjy1             = _mm256_add_ps(fjy1,ty);
2293             fjz1             = _mm256_add_ps(fjz1,tz);
2294
2295             }
2296
2297             /**************************
2298              * CALCULATE INTERACTIONS *
2299              **************************/
2300
2301             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2302             {
2303
2304             /* REACTION-FIELD ELECTROSTATICS */
2305             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2306
2307             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2308
2309             fscal            = felec;
2310
2311             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2312
2313             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2314
2315             /* Calculate temporary vectorial force */
2316             tx               = _mm256_mul_ps(fscal,dx32);
2317             ty               = _mm256_mul_ps(fscal,dy32);
2318             tz               = _mm256_mul_ps(fscal,dz32);
2319
2320             /* Update vectorial force */
2321             fix3             = _mm256_add_ps(fix3,tx);
2322             fiy3             = _mm256_add_ps(fiy3,ty);
2323             fiz3             = _mm256_add_ps(fiz3,tz);
2324
2325             fjx2             = _mm256_add_ps(fjx2,tx);
2326             fjy2             = _mm256_add_ps(fjy2,ty);
2327             fjz2             = _mm256_add_ps(fjz2,tz);
2328
2329             }
2330
2331             /**************************
2332              * CALCULATE INTERACTIONS *
2333              **************************/
2334
2335             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2336             {
2337
2338             /* REACTION-FIELD ELECTROSTATICS */
2339             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2340
2341             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2342
2343             fscal            = felec;
2344
2345             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2346
2347             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2348
2349             /* Calculate temporary vectorial force */
2350             tx               = _mm256_mul_ps(fscal,dx33);
2351             ty               = _mm256_mul_ps(fscal,dy33);
2352             tz               = _mm256_mul_ps(fscal,dz33);
2353
2354             /* Update vectorial force */
2355             fix3             = _mm256_add_ps(fix3,tx);
2356             fiy3             = _mm256_add_ps(fiy3,ty);
2357             fiz3             = _mm256_add_ps(fiz3,tz);
2358
2359             fjx3             = _mm256_add_ps(fjx3,tx);
2360             fjy3             = _mm256_add_ps(fjy3,ty);
2361             fjz3             = _mm256_add_ps(fjz3,tz);
2362
2363             }
2364
2365             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2366             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2367             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2368             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2369             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2370             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2371             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2372             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2373
2374             gmx_mm256_decrement_4rvec_8ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,fjptrE,fjptrF,fjptrG,fjptrH,
2375                                                       fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2376                                                       fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2377
2378             /* Inner loop uses 303 flops */
2379         }
2380
2381         /* End of innermost loop */
2382
2383         gmx_mm256_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2384                                                  f+i_coord_offset,fshift+i_shift_offset);
2385
2386         /* Increment number of inner iterations */
2387         inneriter                  += j_index_end - j_index_start;
2388
2389         /* Outer loop uses 24 flops */
2390     }
2391
2392     /* Increment number of outer iterations */
2393     outeriter        += nri;
2394
2395     /* Update outer/inner flops */
2396
2397     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2398 }