src/gromacs/gmxlib/nonbonded/nb_kernel_avx_256_single/nb_kernel_ElecRFCut_VdwNone_GeomW4W4_avx_256_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS avx_256_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_avx_256_single.h"
  48 #include "kernelutil_x86_avx_256_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_256_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Water4-Water4
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_VF_avx_256_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrE,jnrF,jnrG,jnrH;
  76     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  77     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
  80     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  81     real             rcutoff_scalar;
  82     real             *shiftvec,*fshift,*x,*f;
  83     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
  84     real             scratch[4*DIM];
  85     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  86     real *           vdwioffsetptr1;
  87     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  88     real *           vdwioffsetptr2;
  89     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  90     real *           vdwioffsetptr3;
  91     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  92     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
  93     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  94     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
  95     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  96     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
  97     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  98     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 101     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 104     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 105     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 106     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 107     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
 108     real             *charge;
 109     __m256           dummy_mask,cutoff_mask;
 110     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
 111     __m256           one     = _mm256_set1_ps(1.0);
 112     __m256           two     = _mm256_set1_ps(2.0);
 113     x                = xx[0];
 114     f                = ff[0];
 115
 116     nri              = nlist->nri;
 117     iinr             = nlist->iinr;
 118     jindex           = nlist->jindex;
 119     jjnr             = nlist->jjnr;
 120     shiftidx         = nlist->shift;
 121     gid              = nlist->gid;
 122     shiftvec         = fr->shift_vec[0];
 123     fshift           = fr->fshift[0];
 124     facel            = _mm256_set1_ps(fr->epsfac);
 125     charge           = mdatoms->chargeA;
 126     krf              = _mm256_set1_ps(fr->ic->k_rf);
 127     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
 128     crf              = _mm256_set1_ps(fr->ic->c_rf);
 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
 136     jq1              = _mm256_set1_ps(charge[inr+1]);
 137     jq2              = _mm256_set1_ps(charge[inr+2]);
 138     jq3              = _mm256_set1_ps(charge[inr+3]);
 139     qq11             = _mm256_mul_ps(iq1,jq1);
 140     qq12             = _mm256_mul_ps(iq1,jq2);
 141     qq13             = _mm256_mul_ps(iq1,jq3);
 142     qq21             = _mm256_mul_ps(iq2,jq1);
 143     qq22             = _mm256_mul_ps(iq2,jq2);
 144     qq23             = _mm256_mul_ps(iq2,jq3);
 145     qq31             = _mm256_mul_ps(iq3,jq1);
 146     qq32             = _mm256_mul_ps(iq3,jq2);
 147     qq33             = _mm256_mul_ps(iq3,jq3);
 148
 149     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 150     rcutoff_scalar   = fr->rcoulomb;
 151     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
 152     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
 153
 154     /* Avoid stupid compiler warnings */
 155     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
 156     j_coord_offsetA = 0;
 157     j_coord_offsetB = 0;
 158     j_coord_offsetC = 0;
 159     j_coord_offsetD = 0;
 160     j_coord_offsetE = 0;
 161     j_coord_offsetF = 0;
 162     j_coord_offsetG = 0;
 163     j_coord_offsetH = 0;
 164
 165     outeriter        = 0;
 166     inneriter        = 0;
 167
 168     for(iidx=0;iidx<4*DIM;iidx++)
 169     {
 170         scratch[iidx] = 0.0;
 171     }
 172
 173     /* Start outer loop over neighborlists */
 174     for(iidx=0; iidx<nri; iidx++)
 175     {
 176         /* Load shift vector for this list */
 177         i_shift_offset   = DIM*shiftidx[iidx];
 178
 179         /* Load limits for loop over neighbors */
 180         j_index_start    = jindex[iidx];
 181         j_index_end      = jindex[iidx+1];
 182
 183         /* Get outer coordinate index */
 184         inr              = iinr[iidx];
 185         i_coord_offset   = DIM*inr;
 186
 187         /* Load i particle coords and add shift vector */
 188         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 189                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 190
 191         fix1             = _mm256_setzero_ps();
 192         fiy1             = _mm256_setzero_ps();
 193         fiz1             = _mm256_setzero_ps();
 194         fix2             = _mm256_setzero_ps();
 195         fiy2             = _mm256_setzero_ps();
 196         fiz2             = _mm256_setzero_ps();
 197         fix3             = _mm256_setzero_ps();
 198         fiy3             = _mm256_setzero_ps();
 199         fiz3             = _mm256_setzero_ps();
 200
 201         /* Reset potential sums */
 202         velecsum         = _mm256_setzero_ps();
 203
 204         /* Start inner kernel loop */
 205         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
 206         {
 207
 208             /* Get j neighbor index, and coordinate index */
 209             jnrA             = jjnr[jidx];
 210             jnrB             = jjnr[jidx+1];
 211             jnrC             = jjnr[jidx+2];
 212             jnrD             = jjnr[jidx+3];
 213             jnrE             = jjnr[jidx+4];
 214             jnrF             = jjnr[jidx+5];
 215             jnrG             = jjnr[jidx+6];
 216             jnrH             = jjnr[jidx+7];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219             j_coord_offsetC  = DIM*jnrC;
 220             j_coord_offsetD  = DIM*jnrD;
 221             j_coord_offsetE  = DIM*jnrE;
 222             j_coord_offsetF  = DIM*jnrF;
 223             j_coord_offsetG  = DIM*jnrG;
 224             j_coord_offsetH  = DIM*jnrH;
 225
 226             /* load j atom coordinates */
 227             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 228                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 229                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 230                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 231                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 232
 233             /* Calculate displacement vector */
 234             dx11             = _mm256_sub_ps(ix1,jx1);
 235             dy11             = _mm256_sub_ps(iy1,jy1);
 236             dz11             = _mm256_sub_ps(iz1,jz1);
 237             dx12             = _mm256_sub_ps(ix1,jx2);
 238             dy12             = _mm256_sub_ps(iy1,jy2);
 239             dz12             = _mm256_sub_ps(iz1,jz2);
 240             dx13             = _mm256_sub_ps(ix1,jx3);
 241             dy13             = _mm256_sub_ps(iy1,jy3);
 242             dz13             = _mm256_sub_ps(iz1,jz3);
 243             dx21             = _mm256_sub_ps(ix2,jx1);
 244             dy21             = _mm256_sub_ps(iy2,jy1);
 245             dz21             = _mm256_sub_ps(iz2,jz1);
 246             dx22             = _mm256_sub_ps(ix2,jx2);
 247             dy22             = _mm256_sub_ps(iy2,jy2);
 248             dz22             = _mm256_sub_ps(iz2,jz2);
 249             dx23             = _mm256_sub_ps(ix2,jx3);
 250             dy23             = _mm256_sub_ps(iy2,jy3);
 251             dz23             = _mm256_sub_ps(iz2,jz3);
 252             dx31             = _mm256_sub_ps(ix3,jx1);
 253             dy31             = _mm256_sub_ps(iy3,jy1);
 254             dz31             = _mm256_sub_ps(iz3,jz1);
 255             dx32             = _mm256_sub_ps(ix3,jx2);
 256             dy32             = _mm256_sub_ps(iy3,jy2);
 257             dz32             = _mm256_sub_ps(iz3,jz2);
 258             dx33             = _mm256_sub_ps(ix3,jx3);
 259             dy33             = _mm256_sub_ps(iy3,jy3);
 260             dz33             = _mm256_sub_ps(iz3,jz3);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 264             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 265             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 266             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 267             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 268             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 269             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 270             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 271             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 272
 273             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 274             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 275             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 276             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 277             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 278             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 279             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 280             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 281             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 282
 283             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 284             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 285             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 286             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 287             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 288             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 289             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 290             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 291             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 292
 293             fjx1             = _mm256_setzero_ps();
 294             fjy1             = _mm256_setzero_ps();
 295             fjz1             = _mm256_setzero_ps();
 296             fjx2             = _mm256_setzero_ps();
 297             fjy2             = _mm256_setzero_ps();
 298             fjz2             = _mm256_setzero_ps();
 299             fjx3             = _mm256_setzero_ps();
 300             fjy3             = _mm256_setzero_ps();
 301             fjz3             = _mm256_setzero_ps();
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 308             {
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 312             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 313
 314             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 315
 316             /* Update potential sum for this i atom from the interaction with this j atom. */
 317             velec            = _mm256_and_ps(velec,cutoff_mask);
 318             velecsum         = _mm256_add_ps(velecsum,velec);
 319
 320             fscal            = felec;
 321
 322             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 323
 324             /* Calculate temporary vectorial force */
 325             tx               = _mm256_mul_ps(fscal,dx11);
 326             ty               = _mm256_mul_ps(fscal,dy11);
 327             tz               = _mm256_mul_ps(fscal,dz11);
 328
 329             /* Update vectorial force */
 330             fix1             = _mm256_add_ps(fix1,tx);
 331             fiy1             = _mm256_add_ps(fiy1,ty);
 332             fiz1             = _mm256_add_ps(fiz1,tz);
 333
 334             fjx1             = _mm256_add_ps(fjx1,tx);
 335             fjy1             = _mm256_add_ps(fjy1,ty);
 336             fjz1             = _mm256_add_ps(fjz1,tz);
 337
 338             }
 339
 340             /**************************
 341              * CALCULATE INTERACTIONS *
 342              **************************/
 343
 344             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 345             {
 346
 347             /* REACTION-FIELD ELECTROSTATICS */
 348             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 349             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 350
 351             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velec            = _mm256_and_ps(velec,cutoff_mask);
 355             velecsum         = _mm256_add_ps(velecsum,velec);
 356
 357             fscal            = felec;
 358
 359             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 360
 361             /* Calculate temporary vectorial force */
 362             tx               = _mm256_mul_ps(fscal,dx12);
 363             ty               = _mm256_mul_ps(fscal,dy12);
 364             tz               = _mm256_mul_ps(fscal,dz12);
 365
 366             /* Update vectorial force */
 367             fix1             = _mm256_add_ps(fix1,tx);
 368             fiy1             = _mm256_add_ps(fiy1,ty);
 369             fiz1             = _mm256_add_ps(fiz1,tz);
 370
 371             fjx2             = _mm256_add_ps(fjx2,tx);
 372             fjy2             = _mm256_add_ps(fjy2,ty);
 373             fjz2             = _mm256_add_ps(fjz2,tz);
 374
 375             }
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 382             {
 383
 384             /* REACTION-FIELD ELECTROSTATICS */
 385             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 386             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 387
 388             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 389
 390             /* Update potential sum for this i atom from the interaction with this j atom. */
 391             velec            = _mm256_and_ps(velec,cutoff_mask);
 392             velecsum         = _mm256_add_ps(velecsum,velec);
 393
 394             fscal            = felec;
 395
 396             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 397
 398             /* Calculate temporary vectorial force */
 399             tx               = _mm256_mul_ps(fscal,dx13);
 400             ty               = _mm256_mul_ps(fscal,dy13);
 401             tz               = _mm256_mul_ps(fscal,dz13);
 402
 403             /* Update vectorial force */
 404             fix1             = _mm256_add_ps(fix1,tx);
 405             fiy1             = _mm256_add_ps(fiy1,ty);
 406             fiz1             = _mm256_add_ps(fiz1,tz);
 407
 408             fjx3             = _mm256_add_ps(fjx3,tx);
 409             fjy3             = _mm256_add_ps(fjy3,ty);
 410             fjz3             = _mm256_add_ps(fjz3,tz);
 411
 412             }
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 419             {
 420
 421             /* REACTION-FIELD ELECTROSTATICS */
 422             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 423             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 424
 425             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 426
 427             /* Update potential sum for this i atom from the interaction with this j atom. */
 428             velec            = _mm256_and_ps(velec,cutoff_mask);
 429             velecsum         = _mm256_add_ps(velecsum,velec);
 430
 431             fscal            = felec;
 432
 433             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 434
 435             /* Calculate temporary vectorial force */
 436             tx               = _mm256_mul_ps(fscal,dx21);
 437             ty               = _mm256_mul_ps(fscal,dy21);
 438             tz               = _mm256_mul_ps(fscal,dz21);
 439
 440             /* Update vectorial force */
 441             fix2             = _mm256_add_ps(fix2,tx);
 442             fiy2             = _mm256_add_ps(fiy2,ty);
 443             fiz2             = _mm256_add_ps(fiz2,tz);
 444
 445             fjx1             = _mm256_add_ps(fjx1,tx);
 446             fjy1             = _mm256_add_ps(fjy1,ty);
 447             fjz1             = _mm256_add_ps(fjz1,tz);
 448
 449             }
 450
 451             /**************************
 452              * CALCULATE INTERACTIONS *
 453              **************************/
 454
 455             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 456             {
 457
 458             /* REACTION-FIELD ELECTROSTATICS */
 459             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 460             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 461
 462             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 463
 464             /* Update potential sum for this i atom from the interaction with this j atom. */
 465             velec            = _mm256_and_ps(velec,cutoff_mask);
 466             velecsum         = _mm256_add_ps(velecsum,velec);
 467
 468             fscal            = felec;
 469
 470             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 471
 472             /* Calculate temporary vectorial force */
 473             tx               = _mm256_mul_ps(fscal,dx22);
 474             ty               = _mm256_mul_ps(fscal,dy22);
 475             tz               = _mm256_mul_ps(fscal,dz22);
 476
 477             /* Update vectorial force */
 478             fix2             = _mm256_add_ps(fix2,tx);
 479             fiy2             = _mm256_add_ps(fiy2,ty);
 480             fiz2             = _mm256_add_ps(fiz2,tz);
 481
 482             fjx2             = _mm256_add_ps(fjx2,tx);
 483             fjy2             = _mm256_add_ps(fjy2,ty);
 484             fjz2             = _mm256_add_ps(fjz2,tz);
 485
 486             }
 487
 488             /**************************
 489              * CALCULATE INTERACTIONS *
 490              **************************/
 491
 492             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 493             {
 494
 495             /* REACTION-FIELD ELECTROSTATICS */
 496             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 497             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 498
 499             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
 500
 501             /* Update potential sum for this i atom from the interaction with this j atom. */
 502             velec            = _mm256_and_ps(velec,cutoff_mask);
 503             velecsum         = _mm256_add_ps(velecsum,velec);
 504
 505             fscal            = felec;
 506
 507             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = _mm256_mul_ps(fscal,dx23);
 511             ty               = _mm256_mul_ps(fscal,dy23);
 512             tz               = _mm256_mul_ps(fscal,dz23);
 513
 514             /* Update vectorial force */
 515             fix2             = _mm256_add_ps(fix2,tx);
 516             fiy2             = _mm256_add_ps(fiy2,ty);
 517             fiz2             = _mm256_add_ps(fiz2,tz);
 518
 519             fjx3             = _mm256_add_ps(fjx3,tx);
 520             fjy3             = _mm256_add_ps(fjy3,ty);
 521             fjz3             = _mm256_add_ps(fjz3,tz);
 522
 523             }
 524
 525             /**************************
 526              * CALCULATE INTERACTIONS *
 527              **************************/
 528
 529             if (gmx_mm256_any_lt(rsq31,rcutoff2))
 530             {
 531
 532             /* REACTION-FIELD ELECTROSTATICS */
 533             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
 534             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
 535
 536             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
 537
 538             /* Update potential sum for this i atom from the interaction with this j atom. */
 539             velec            = _mm256_and_ps(velec,cutoff_mask);
 540             velecsum         = _mm256_add_ps(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 545
 546             /* Calculate temporary vectorial force */
 547             tx               = _mm256_mul_ps(fscal,dx31);
 548             ty               = _mm256_mul_ps(fscal,dy31);
 549             tz               = _mm256_mul_ps(fscal,dz31);
 550
 551             /* Update vectorial force */
 552             fix3             = _mm256_add_ps(fix3,tx);
 553             fiy3             = _mm256_add_ps(fiy3,ty);
 554             fiz3             = _mm256_add_ps(fiz3,tz);
 555
 556             fjx1             = _mm256_add_ps(fjx1,tx);
 557             fjy1             = _mm256_add_ps(fjy1,ty);
 558             fjz1             = _mm256_add_ps(fjz1,tz);
 559
 560             }
 561
 562             /**************************
 563              * CALCULATE INTERACTIONS *
 564              **************************/
 565
 566             if (gmx_mm256_any_lt(rsq32,rcutoff2))
 567             {
 568
 569             /* REACTION-FIELD ELECTROSTATICS */
 570             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
 571             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
 572
 573             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
 574
 575             /* Update potential sum for this i atom from the interaction with this j atom. */
 576             velec            = _mm256_and_ps(velec,cutoff_mask);
 577             velecsum         = _mm256_add_ps(velecsum,velec);
 578
 579             fscal            = felec;
 580
 581             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 582
 583             /* Calculate temporary vectorial force */
 584             tx               = _mm256_mul_ps(fscal,dx32);
 585             ty               = _mm256_mul_ps(fscal,dy32);
 586             tz               = _mm256_mul_ps(fscal,dz32);
 587
 588             /* Update vectorial force */
 589             fix3             = _mm256_add_ps(fix3,tx);
 590             fiy3             = _mm256_add_ps(fiy3,ty);
 591             fiz3             = _mm256_add_ps(fiz3,tz);
 592
 593             fjx2             = _mm256_add_ps(fjx2,tx);
 594             fjy2             = _mm256_add_ps(fjy2,ty);
 595             fjz2             = _mm256_add_ps(fjz2,tz);
 596
 597             }
 598
 599             /**************************
 600              * CALCULATE INTERACTIONS *
 601              **************************/
 602
 603             if (gmx_mm256_any_lt(rsq33,rcutoff2))
 604             {
 605
 606             /* REACTION-FIELD ELECTROSTATICS */
 607             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
 608             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
 609
 610             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
 611
 612             /* Update potential sum for this i atom from the interaction with this j atom. */
 613             velec            = _mm256_and_ps(velec,cutoff_mask);
 614             velecsum         = _mm256_add_ps(velecsum,velec);
 615
 616             fscal            = felec;
 617
 618             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 619
 620             /* Calculate temporary vectorial force */
 621             tx               = _mm256_mul_ps(fscal,dx33);
 622             ty               = _mm256_mul_ps(fscal,dy33);
 623             tz               = _mm256_mul_ps(fscal,dz33);
 624
 625             /* Update vectorial force */
 626             fix3             = _mm256_add_ps(fix3,tx);
 627             fiy3             = _mm256_add_ps(fiy3,ty);
 628             fiz3             = _mm256_add_ps(fiz3,tz);
 629
 630             fjx3             = _mm256_add_ps(fjx3,tx);
 631             fjy3             = _mm256_add_ps(fjy3,ty);
 632             fjz3             = _mm256_add_ps(fjz3,tz);
 633
 634             }
 635
 636             fjptrA             = f+j_coord_offsetA;
 637             fjptrB             = f+j_coord_offsetB;
 638             fjptrC             = f+j_coord_offsetC;
 639             fjptrD             = f+j_coord_offsetD;
 640             fjptrE             = f+j_coord_offsetE;
 641             fjptrF             = f+j_coord_offsetF;
 642             fjptrG             = f+j_coord_offsetG;
 643             fjptrH             = f+j_coord_offsetH;
 644
 645             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
 646                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
 647                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 648
 649             /* Inner loop uses 324 flops */
 650         }
 651
 652         if(jidx<j_index_end)
 653         {
 654
 655             /* Get j neighbor index, and coordinate index */
 656             jnrlistA         = jjnr[jidx];
 657             jnrlistB         = jjnr[jidx+1];
 658             jnrlistC         = jjnr[jidx+2];
 659             jnrlistD         = jjnr[jidx+3];
 660             jnrlistE         = jjnr[jidx+4];
 661             jnrlistF         = jjnr[jidx+5];
 662             jnrlistG         = jjnr[jidx+6];
 663             jnrlistH         = jjnr[jidx+7];
 664             /* Sign of each element will be negative for non-real atoms.
 665              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 666              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 667              */
 668             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
 669                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
 670
 671             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 672             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 673             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 674             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 675             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
 676             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
 677             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
 678             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
 679             j_coord_offsetA  = DIM*jnrA;
 680             j_coord_offsetB  = DIM*jnrB;
 681             j_coord_offsetC  = DIM*jnrC;
 682             j_coord_offsetD  = DIM*jnrD;
 683             j_coord_offsetE  = DIM*jnrE;
 684             j_coord_offsetF  = DIM*jnrF;
 685             j_coord_offsetG  = DIM*jnrG;
 686             j_coord_offsetH  = DIM*jnrH;
 687
 688             /* load j atom coordinates */
 689             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 690                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
 691                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
 692                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
 693                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 694
 695             /* Calculate displacement vector */
 696             dx11             = _mm256_sub_ps(ix1,jx1);
 697             dy11             = _mm256_sub_ps(iy1,jy1);
 698             dz11             = _mm256_sub_ps(iz1,jz1);
 699             dx12             = _mm256_sub_ps(ix1,jx2);
 700             dy12             = _mm256_sub_ps(iy1,jy2);
 701             dz12             = _mm256_sub_ps(iz1,jz2);
 702             dx13             = _mm256_sub_ps(ix1,jx3);
 703             dy13             = _mm256_sub_ps(iy1,jy3);
 704             dz13             = _mm256_sub_ps(iz1,jz3);
 705             dx21             = _mm256_sub_ps(ix2,jx1);
 706             dy21             = _mm256_sub_ps(iy2,jy1);
 707             dz21             = _mm256_sub_ps(iz2,jz1);
 708             dx22             = _mm256_sub_ps(ix2,jx2);
 709             dy22             = _mm256_sub_ps(iy2,jy2);
 710             dz22             = _mm256_sub_ps(iz2,jz2);
 711             dx23             = _mm256_sub_ps(ix2,jx3);
 712             dy23             = _mm256_sub_ps(iy2,jy3);
 713             dz23             = _mm256_sub_ps(iz2,jz3);
 714             dx31             = _mm256_sub_ps(ix3,jx1);
 715             dy31             = _mm256_sub_ps(iy3,jy1);
 716             dz31             = _mm256_sub_ps(iz3,jz1);
 717             dx32             = _mm256_sub_ps(ix3,jx2);
 718             dy32             = _mm256_sub_ps(iy3,jy2);
 719             dz32             = _mm256_sub_ps(iz3,jz2);
 720             dx33             = _mm256_sub_ps(ix3,jx3);
 721             dy33             = _mm256_sub_ps(iy3,jy3);
 722             dz33             = _mm256_sub_ps(iz3,jz3);
 723
 724             /* Calculate squared distance and things based on it */
 725             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
 726             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
 727             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
 728             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
 729             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
 730             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
 731             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
 732             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
 733             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
 734
 735             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
 736             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
 737             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
 738             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
 739             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
 740             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
 741             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
 742             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
 743             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
 744
 745             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
 746             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
 747             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
 748             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
 749             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
 750             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
 751             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
 752             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
 753             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
 754
 755             fjx1             = _mm256_setzero_ps();
 756             fjy1             = _mm256_setzero_ps();
 757             fjz1             = _mm256_setzero_ps();
 758             fjx2             = _mm256_setzero_ps();
 759             fjy2             = _mm256_setzero_ps();
 760             fjz2             = _mm256_setzero_ps();
 761             fjx3             = _mm256_setzero_ps();
 762             fjy3             = _mm256_setzero_ps();
 763             fjz3             = _mm256_setzero_ps();
 764
 765             /**************************
 766              * CALCULATE INTERACTIONS *
 767              **************************/
 768
 769             if (gmx_mm256_any_lt(rsq11,rcutoff2))
 770             {
 771
 772             /* REACTION-FIELD ELECTROSTATICS */
 773             velec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_add_ps(rinv11,_mm256_mul_ps(krf,rsq11)),crf));
 774             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
 775
 776             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
 777
 778             /* Update potential sum for this i atom from the interaction with this j atom. */
 779             velec            = _mm256_and_ps(velec,cutoff_mask);
 780             velec            = _mm256_andnot_ps(dummy_mask,velec);
 781             velecsum         = _mm256_add_ps(velecsum,velec);
 782
 783             fscal            = felec;
 784
 785             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 786
 787             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 788
 789             /* Calculate temporary vectorial force */
 790             tx               = _mm256_mul_ps(fscal,dx11);
 791             ty               = _mm256_mul_ps(fscal,dy11);
 792             tz               = _mm256_mul_ps(fscal,dz11);
 793
 794             /* Update vectorial force */
 795             fix1             = _mm256_add_ps(fix1,tx);
 796             fiy1             = _mm256_add_ps(fiy1,ty);
 797             fiz1             = _mm256_add_ps(fiz1,tz);
 798
 799             fjx1             = _mm256_add_ps(fjx1,tx);
 800             fjy1             = _mm256_add_ps(fjy1,ty);
 801             fjz1             = _mm256_add_ps(fjz1,tz);
 802
 803             }
 804
 805             /**************************
 806              * CALCULATE INTERACTIONS *
 807              **************************/
 808
 809             if (gmx_mm256_any_lt(rsq12,rcutoff2))
 810             {
 811
 812             /* REACTION-FIELD ELECTROSTATICS */
 813             velec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_add_ps(rinv12,_mm256_mul_ps(krf,rsq12)),crf));
 814             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
 815
 816             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
 817
 818             /* Update potential sum for this i atom from the interaction with this j atom. */
 819             velec            = _mm256_and_ps(velec,cutoff_mask);
 820             velec            = _mm256_andnot_ps(dummy_mask,velec);
 821             velecsum         = _mm256_add_ps(velecsum,velec);
 822
 823             fscal            = felec;
 824
 825             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 826
 827             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 828
 829             /* Calculate temporary vectorial force */
 830             tx               = _mm256_mul_ps(fscal,dx12);
 831             ty               = _mm256_mul_ps(fscal,dy12);
 832             tz               = _mm256_mul_ps(fscal,dz12);
 833
 834             /* Update vectorial force */
 835             fix1             = _mm256_add_ps(fix1,tx);
 836             fiy1             = _mm256_add_ps(fiy1,ty);
 837             fiz1             = _mm256_add_ps(fiz1,tz);
 838
 839             fjx2             = _mm256_add_ps(fjx2,tx);
 840             fjy2             = _mm256_add_ps(fjy2,ty);
 841             fjz2             = _mm256_add_ps(fjz2,tz);
 842
 843             }
 844
 845             /**************************
 846              * CALCULATE INTERACTIONS *
 847              **************************/
 848
 849             if (gmx_mm256_any_lt(rsq13,rcutoff2))
 850             {
 851
 852             /* REACTION-FIELD ELECTROSTATICS */
 853             velec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_add_ps(rinv13,_mm256_mul_ps(krf,rsq13)),crf));
 854             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
 855
 856             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
 857
 858             /* Update potential sum for this i atom from the interaction with this j atom. */
 859             velec            = _mm256_and_ps(velec,cutoff_mask);
 860             velec            = _mm256_andnot_ps(dummy_mask,velec);
 861             velecsum         = _mm256_add_ps(velecsum,velec);
 862
 863             fscal            = felec;
 864
 865             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 866
 867             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 868
 869             /* Calculate temporary vectorial force */
 870             tx               = _mm256_mul_ps(fscal,dx13);
 871             ty               = _mm256_mul_ps(fscal,dy13);
 872             tz               = _mm256_mul_ps(fscal,dz13);
 873
 874             /* Update vectorial force */
 875             fix1             = _mm256_add_ps(fix1,tx);
 876             fiy1             = _mm256_add_ps(fiy1,ty);
 877             fiz1             = _mm256_add_ps(fiz1,tz);
 878
 879             fjx3             = _mm256_add_ps(fjx3,tx);
 880             fjy3             = _mm256_add_ps(fjy3,ty);
 881             fjz3             = _mm256_add_ps(fjz3,tz);
 882
 883             }
 884
 885             /**************************
 886              * CALCULATE INTERACTIONS *
 887              **************************/
 888
 889             if (gmx_mm256_any_lt(rsq21,rcutoff2))
 890             {
 891
 892             /* REACTION-FIELD ELECTROSTATICS */
 893             velec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_add_ps(rinv21,_mm256_mul_ps(krf,rsq21)),crf));
 894             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
 895
 896             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
 897
 898             /* Update potential sum for this i atom from the interaction with this j atom. */
 899             velec            = _mm256_and_ps(velec,cutoff_mask);
 900             velec            = _mm256_andnot_ps(dummy_mask,velec);
 901             velecsum         = _mm256_add_ps(velecsum,velec);
 902
 903             fscal            = felec;
 904
 905             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 906
 907             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 908
 909             /* Calculate temporary vectorial force */
 910             tx               = _mm256_mul_ps(fscal,dx21);
 911             ty               = _mm256_mul_ps(fscal,dy21);
 912             tz               = _mm256_mul_ps(fscal,dz21);
 913
 914             /* Update vectorial force */
 915             fix2             = _mm256_add_ps(fix2,tx);
 916             fiy2             = _mm256_add_ps(fiy2,ty);
 917             fiz2             = _mm256_add_ps(fiz2,tz);
 918
 919             fjx1             = _mm256_add_ps(fjx1,tx);
 920             fjy1             = _mm256_add_ps(fjy1,ty);
 921             fjz1             = _mm256_add_ps(fjz1,tz);
 922
 923             }
 924
 925             /**************************
 926              * CALCULATE INTERACTIONS *
 927              **************************/
 928
 929             if (gmx_mm256_any_lt(rsq22,rcutoff2))
 930             {
 931
 932             /* REACTION-FIELD ELECTROSTATICS */
 933             velec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_add_ps(rinv22,_mm256_mul_ps(krf,rsq22)),crf));
 934             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
 935
 936             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
 937
 938             /* Update potential sum for this i atom from the interaction with this j atom. */
 939             velec            = _mm256_and_ps(velec,cutoff_mask);
 940             velec            = _mm256_andnot_ps(dummy_mask,velec);
 941             velecsum         = _mm256_add_ps(velecsum,velec);
 942
 943             fscal            = felec;
 944
 945             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 946
 947             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 948
 949             /* Calculate temporary vectorial force */
 950             tx               = _mm256_mul_ps(fscal,dx22);
 951             ty               = _mm256_mul_ps(fscal,dy22);
 952             tz               = _mm256_mul_ps(fscal,dz22);
 953
 954             /* Update vectorial force */
 955             fix2             = _mm256_add_ps(fix2,tx);
 956             fiy2             = _mm256_add_ps(fiy2,ty);
 957             fiz2             = _mm256_add_ps(fiz2,tz);
 958
 959             fjx2             = _mm256_add_ps(fjx2,tx);
 960             fjy2             = _mm256_add_ps(fjy2,ty);
 961             fjz2             = _mm256_add_ps(fjz2,tz);
 962
 963             }
 964
 965             /**************************
 966              * CALCULATE INTERACTIONS *
 967              **************************/
 968
 969             if (gmx_mm256_any_lt(rsq23,rcutoff2))
 970             {
 971
 972             /* REACTION-FIELD ELECTROSTATICS */
 973             velec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_add_ps(rinv23,_mm256_mul_ps(krf,rsq23)),crf));
 974             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
 975
 976             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
 977
 978             /* Update potential sum for this i atom from the interaction with this j atom. */
 979             velec            = _mm256_and_ps(velec,cutoff_mask);
 980             velec            = _mm256_andnot_ps(dummy_mask,velec);
 981             velecsum         = _mm256_add_ps(velecsum,velec);
 982
 983             fscal            = felec;
 984
 985             fscal            = _mm256_and_ps(fscal,cutoff_mask);
 986
 987             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
 988
 989             /* Calculate temporary vectorial force */
 990             tx               = _mm256_mul_ps(fscal,dx23);
 991             ty               = _mm256_mul_ps(fscal,dy23);
 992             tz               = _mm256_mul_ps(fscal,dz23);
 993
 994             /* Update vectorial force */
 995             fix2             = _mm256_add_ps(fix2,tx);
 996             fiy2             = _mm256_add_ps(fiy2,ty);
 997             fiz2             = _mm256_add_ps(fiz2,tz);
 998
 999             fjx3             = _mm256_add_ps(fjx3,tx);
1000             fjy3             = _mm256_add_ps(fjy3,ty);
1001             fjz3             = _mm256_add_ps(fjz3,tz);
1002
1003             }
1004
1005             /**************************
1006              * CALCULATE INTERACTIONS *
1007              **************************/
1008
1009             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1010             {
1011
1012             /* REACTION-FIELD ELECTROSTATICS */
1013             velec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_add_ps(rinv31,_mm256_mul_ps(krf,rsq31)),crf));
1014             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1015
1016             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1017
1018             /* Update potential sum for this i atom from the interaction with this j atom. */
1019             velec            = _mm256_and_ps(velec,cutoff_mask);
1020             velec            = _mm256_andnot_ps(dummy_mask,velec);
1021             velecsum         = _mm256_add_ps(velecsum,velec);
1022
1023             fscal            = felec;
1024
1025             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1026
1027             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1028
1029             /* Calculate temporary vectorial force */
1030             tx               = _mm256_mul_ps(fscal,dx31);
1031             ty               = _mm256_mul_ps(fscal,dy31);
1032             tz               = _mm256_mul_ps(fscal,dz31);
1033
1034             /* Update vectorial force */
1035             fix3             = _mm256_add_ps(fix3,tx);
1036             fiy3             = _mm256_add_ps(fiy3,ty);
1037             fiz3             = _mm256_add_ps(fiz3,tz);
1038
1039             fjx1             = _mm256_add_ps(fjx1,tx);
1040             fjy1             = _mm256_add_ps(fjy1,ty);
1041             fjz1             = _mm256_add_ps(fjz1,tz);
1042
1043             }
1044
1045             /**************************
1046              * CALCULATE INTERACTIONS *
1047              **************************/
1048
1049             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1050             {
1051
1052             /* REACTION-FIELD ELECTROSTATICS */
1053             velec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_add_ps(rinv32,_mm256_mul_ps(krf,rsq32)),crf));
1054             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1055
1056             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1057
1058             /* Update potential sum for this i atom from the interaction with this j atom. */
1059             velec            = _mm256_and_ps(velec,cutoff_mask);
1060             velec            = _mm256_andnot_ps(dummy_mask,velec);
1061             velecsum         = _mm256_add_ps(velecsum,velec);
1062
1063             fscal            = felec;
1064
1065             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1066
1067             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1068
1069             /* Calculate temporary vectorial force */
1070             tx               = _mm256_mul_ps(fscal,dx32);
1071             ty               = _mm256_mul_ps(fscal,dy32);
1072             tz               = _mm256_mul_ps(fscal,dz32);
1073
1074             /* Update vectorial force */
1075             fix3             = _mm256_add_ps(fix3,tx);
1076             fiy3             = _mm256_add_ps(fiy3,ty);
1077             fiz3             = _mm256_add_ps(fiz3,tz);
1078
1079             fjx2             = _mm256_add_ps(fjx2,tx);
1080             fjy2             = _mm256_add_ps(fjy2,ty);
1081             fjz2             = _mm256_add_ps(fjz2,tz);
1082
1083             }
1084
1085             /**************************
1086              * CALCULATE INTERACTIONS *
1087              **************************/
1088
1089             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1090             {
1091
1092             /* REACTION-FIELD ELECTROSTATICS */
1093             velec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_add_ps(rinv33,_mm256_mul_ps(krf,rsq33)),crf));
1094             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1095
1096             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1097
1098             /* Update potential sum for this i atom from the interaction with this j atom. */
1099             velec            = _mm256_and_ps(velec,cutoff_mask);
1100             velec            = _mm256_andnot_ps(dummy_mask,velec);
1101             velecsum         = _mm256_add_ps(velecsum,velec);
1102
1103             fscal            = felec;
1104
1105             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1106
1107             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1108
1109             /* Calculate temporary vectorial force */
1110             tx               = _mm256_mul_ps(fscal,dx33);
1111             ty               = _mm256_mul_ps(fscal,dy33);
1112             tz               = _mm256_mul_ps(fscal,dz33);
1113
1114             /* Update vectorial force */
1115             fix3             = _mm256_add_ps(fix3,tx);
1116             fiy3             = _mm256_add_ps(fiy3,ty);
1117             fiz3             = _mm256_add_ps(fiz3,tz);
1118
1119             fjx3             = _mm256_add_ps(fjx3,tx);
1120             fjy3             = _mm256_add_ps(fjy3,ty);
1121             fjz3             = _mm256_add_ps(fjz3,tz);
1122
1123             }
1124
1125             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1126             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1127             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1128             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1129             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
1130             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
1131             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
1132             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
1133
1134             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1135                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1136                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1137
1138             /* Inner loop uses 324 flops */
1139         }
1140
1141         /* End of innermost loop */
1142
1143         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1144                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
1145
1146         ggid                        = gid[iidx];
1147         /* Update potential energies */
1148         gmx_mm256_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1149
1150         /* Increment number of inner iterations */
1151         inneriter                  += j_index_end - j_index_start;
1152
1153         /* Outer loop uses 19 flops */
1154     }
1155
1156     /* Increment number of outer iterations */
1157     outeriter        += nri;
1158
1159     /* Update outer/inner flops */
1160
1161     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*324);
1162 }
1163 /*
1164  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_256_single
1165  * Electrostatics interaction: ReactionField
1166  * VdW interaction:            None
1167  * Geometry:                   Water4-Water4
1168  * Calculate force/pot:        Force
1169  */
1170 void
1171 nb_kernel_ElecRFCut_VdwNone_GeomW4W4_F_avx_256_single
1172                     (t_nblist                    * gmx_restrict       nlist,
1173                      rvec                        * gmx_restrict          xx,
1174                      rvec                        * gmx_restrict          ff,
1175                      t_forcerec                  * gmx_restrict          fr,
1176                      t_mdatoms                   * gmx_restrict     mdatoms,
1177                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1178                      t_nrnb                      * gmx_restrict        nrnb)
1179 {
1180     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1181      * just 0 for non-waters.
1182      * Suffixes A,B,C,D,E,F,G,H refer to j loop unrolling done with AVX, e.g. for the eight different
1183      * jnr indices corresponding to data put in the four positions in the SIMD register.
1184      */
1185     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1186     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1187     int              jnrA,jnrB,jnrC,jnrD;
1188     int              jnrE,jnrF,jnrG,jnrH;
1189     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1190     int              jnrlistE,jnrlistF,jnrlistG,jnrlistH;
1191     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1192     int              j_coord_offsetE,j_coord_offsetF,j_coord_offsetG,j_coord_offsetH;
1193     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1194     real             rcutoff_scalar;
1195     real             *shiftvec,*fshift,*x,*f;
1196     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD,*fjptrE,*fjptrF,*fjptrG,*fjptrH;
1197     real             scratch[4*DIM];
1198     __m256           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1199     real *           vdwioffsetptr1;
1200     __m256           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1201     real *           vdwioffsetptr2;
1202     __m256           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1203     real *           vdwioffsetptr3;
1204     __m256           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1205     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D,vdwjidx1E,vdwjidx1F,vdwjidx1G,vdwjidx1H;
1206     __m256           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1207     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D,vdwjidx2E,vdwjidx2F,vdwjidx2G,vdwjidx2H;
1208     __m256           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1209     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D,vdwjidx3E,vdwjidx3F,vdwjidx3G,vdwjidx3H;
1210     __m256           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1211     __m256           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1212     __m256           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1213     __m256           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1214     __m256           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1215     __m256           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1216     __m256           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1217     __m256           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1218     __m256           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1219     __m256           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1220     __m256           velec,felec,velecsum,facel,crf,krf,krf2;
1221     real             *charge;
1222     __m256           dummy_mask,cutoff_mask;
1223     __m256           signbit = _mm256_castsi256_ps( _mm256_set1_epi32(0x80000000) );
1224     __m256           one     = _mm256_set1_ps(1.0);
1225     __m256           two     = _mm256_set1_ps(2.0);
1226     x                = xx[0];
1227     f                = ff[0];
1228
1229     nri              = nlist->nri;
1230     iinr             = nlist->iinr;
1231     jindex           = nlist->jindex;
1232     jjnr             = nlist->jjnr;
1233     shiftidx         = nlist->shift;
1234     gid              = nlist->gid;
1235     shiftvec         = fr->shift_vec[0];
1236     fshift           = fr->fshift[0];
1237     facel            = _mm256_set1_ps(fr->epsfac);
1238     charge           = mdatoms->chargeA;
1239     krf              = _mm256_set1_ps(fr->ic->k_rf);
1240     krf2             = _mm256_set1_ps(fr->ic->k_rf*2.0);
1241     crf              = _mm256_set1_ps(fr->ic->c_rf);
1242
1243     /* Setup water-specific parameters */
1244     inr              = nlist->iinr[0];
1245     iq1              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+1]));
1246     iq2              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+2]));
1247     iq3              = _mm256_mul_ps(facel,_mm256_set1_ps(charge[inr+3]));
1248
1249     jq1              = _mm256_set1_ps(charge[inr+1]);
1250     jq2              = _mm256_set1_ps(charge[inr+2]);
1251     jq3              = _mm256_set1_ps(charge[inr+3]);
1252     qq11             = _mm256_mul_ps(iq1,jq1);
1253     qq12             = _mm256_mul_ps(iq1,jq2);
1254     qq13             = _mm256_mul_ps(iq1,jq3);
1255     qq21             = _mm256_mul_ps(iq2,jq1);
1256     qq22             = _mm256_mul_ps(iq2,jq2);
1257     qq23             = _mm256_mul_ps(iq2,jq3);
1258     qq31             = _mm256_mul_ps(iq3,jq1);
1259     qq32             = _mm256_mul_ps(iq3,jq2);
1260     qq33             = _mm256_mul_ps(iq3,jq3);
1261
1262     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1263     rcutoff_scalar   = fr->rcoulomb;
1264     rcutoff          = _mm256_set1_ps(rcutoff_scalar);
1265     rcutoff2         = _mm256_mul_ps(rcutoff,rcutoff);
1266
1267     /* Avoid stupid compiler warnings */
1268     jnrA = jnrB = jnrC = jnrD = jnrE = jnrF = jnrG = jnrH = 0;
1269     j_coord_offsetA = 0;
1270     j_coord_offsetB = 0;
1271     j_coord_offsetC = 0;
1272     j_coord_offsetD = 0;
1273     j_coord_offsetE = 0;
1274     j_coord_offsetF = 0;
1275     j_coord_offsetG = 0;
1276     j_coord_offsetH = 0;
1277
1278     outeriter        = 0;
1279     inneriter        = 0;
1280
1281     for(iidx=0;iidx<4*DIM;iidx++)
1282     {
1283         scratch[iidx] = 0.0;
1284     }
1285
1286     /* Start outer loop over neighborlists */
1287     for(iidx=0; iidx<nri; iidx++)
1288     {
1289         /* Load shift vector for this list */
1290         i_shift_offset   = DIM*shiftidx[iidx];
1291
1292         /* Load limits for loop over neighbors */
1293         j_index_start    = jindex[iidx];
1294         j_index_end      = jindex[iidx+1];
1295
1296         /* Get outer coordinate index */
1297         inr              = iinr[iidx];
1298         i_coord_offset   = DIM*inr;
1299
1300         /* Load i particle coords and add shift vector */
1301         gmx_mm256_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1302                                                     &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1303
1304         fix1             = _mm256_setzero_ps();
1305         fiy1             = _mm256_setzero_ps();
1306         fiz1             = _mm256_setzero_ps();
1307         fix2             = _mm256_setzero_ps();
1308         fiy2             = _mm256_setzero_ps();
1309         fiz2             = _mm256_setzero_ps();
1310         fix3             = _mm256_setzero_ps();
1311         fiy3             = _mm256_setzero_ps();
1312         fiz3             = _mm256_setzero_ps();
1313
1314         /* Start inner kernel loop */
1315         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+7]>=0; jidx+=8)
1316         {
1317
1318             /* Get j neighbor index, and coordinate index */
1319             jnrA             = jjnr[jidx];
1320             jnrB             = jjnr[jidx+1];
1321             jnrC             = jjnr[jidx+2];
1322             jnrD             = jjnr[jidx+3];
1323             jnrE             = jjnr[jidx+4];
1324             jnrF             = jjnr[jidx+5];
1325             jnrG             = jjnr[jidx+6];
1326             jnrH             = jjnr[jidx+7];
1327             j_coord_offsetA  = DIM*jnrA;
1328             j_coord_offsetB  = DIM*jnrB;
1329             j_coord_offsetC  = DIM*jnrC;
1330             j_coord_offsetD  = DIM*jnrD;
1331             j_coord_offsetE  = DIM*jnrE;
1332             j_coord_offsetF  = DIM*jnrF;
1333             j_coord_offsetG  = DIM*jnrG;
1334             j_coord_offsetH  = DIM*jnrH;
1335
1336             /* load j atom coordinates */
1337             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1338                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1339                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1340                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1341                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1342
1343             /* Calculate displacement vector */
1344             dx11             = _mm256_sub_ps(ix1,jx1);
1345             dy11             = _mm256_sub_ps(iy1,jy1);
1346             dz11             = _mm256_sub_ps(iz1,jz1);
1347             dx12             = _mm256_sub_ps(ix1,jx2);
1348             dy12             = _mm256_sub_ps(iy1,jy2);
1349             dz12             = _mm256_sub_ps(iz1,jz2);
1350             dx13             = _mm256_sub_ps(ix1,jx3);
1351             dy13             = _mm256_sub_ps(iy1,jy3);
1352             dz13             = _mm256_sub_ps(iz1,jz3);
1353             dx21             = _mm256_sub_ps(ix2,jx1);
1354             dy21             = _mm256_sub_ps(iy2,jy1);
1355             dz21             = _mm256_sub_ps(iz2,jz1);
1356             dx22             = _mm256_sub_ps(ix2,jx2);
1357             dy22             = _mm256_sub_ps(iy2,jy2);
1358             dz22             = _mm256_sub_ps(iz2,jz2);
1359             dx23             = _mm256_sub_ps(ix2,jx3);
1360             dy23             = _mm256_sub_ps(iy2,jy3);
1361             dz23             = _mm256_sub_ps(iz2,jz3);
1362             dx31             = _mm256_sub_ps(ix3,jx1);
1363             dy31             = _mm256_sub_ps(iy3,jy1);
1364             dz31             = _mm256_sub_ps(iz3,jz1);
1365             dx32             = _mm256_sub_ps(ix3,jx2);
1366             dy32             = _mm256_sub_ps(iy3,jy2);
1367             dz32             = _mm256_sub_ps(iz3,jz2);
1368             dx33             = _mm256_sub_ps(ix3,jx3);
1369             dy33             = _mm256_sub_ps(iy3,jy3);
1370             dz33             = _mm256_sub_ps(iz3,jz3);
1371
1372             /* Calculate squared distance and things based on it */
1373             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1374             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1375             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1376             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1377             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1378             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1379             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1380             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1381             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1382
1383             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1384             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1385             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1386             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1387             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1388             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1389             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1390             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1391             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1392
1393             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1394             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1395             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1396             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1397             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1398             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1399             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1400             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1401             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1402
1403             fjx1             = _mm256_setzero_ps();
1404             fjy1             = _mm256_setzero_ps();
1405             fjz1             = _mm256_setzero_ps();
1406             fjx2             = _mm256_setzero_ps();
1407             fjy2             = _mm256_setzero_ps();
1408             fjz2             = _mm256_setzero_ps();
1409             fjx3             = _mm256_setzero_ps();
1410             fjy3             = _mm256_setzero_ps();
1411             fjz3             = _mm256_setzero_ps();
1412
1413             /**************************
1414              * CALCULATE INTERACTIONS *
1415              **************************/
1416
1417             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1418             {
1419
1420             /* REACTION-FIELD ELECTROSTATICS */
1421             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1422
1423             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1424
1425             fscal            = felec;
1426
1427             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1428
1429             /* Calculate temporary vectorial force */
1430             tx               = _mm256_mul_ps(fscal,dx11);
1431             ty               = _mm256_mul_ps(fscal,dy11);
1432             tz               = _mm256_mul_ps(fscal,dz11);
1433
1434             /* Update vectorial force */
1435             fix1             = _mm256_add_ps(fix1,tx);
1436             fiy1             = _mm256_add_ps(fiy1,ty);
1437             fiz1             = _mm256_add_ps(fiz1,tz);
1438
1439             fjx1             = _mm256_add_ps(fjx1,tx);
1440             fjy1             = _mm256_add_ps(fjy1,ty);
1441             fjz1             = _mm256_add_ps(fjz1,tz);
1442
1443             }
1444
1445             /**************************
1446              * CALCULATE INTERACTIONS *
1447              **************************/
1448
1449             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1450             {
1451
1452             /* REACTION-FIELD ELECTROSTATICS */
1453             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1454
1455             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1456
1457             fscal            = felec;
1458
1459             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1460
1461             /* Calculate temporary vectorial force */
1462             tx               = _mm256_mul_ps(fscal,dx12);
1463             ty               = _mm256_mul_ps(fscal,dy12);
1464             tz               = _mm256_mul_ps(fscal,dz12);
1465
1466             /* Update vectorial force */
1467             fix1             = _mm256_add_ps(fix1,tx);
1468             fiy1             = _mm256_add_ps(fiy1,ty);
1469             fiz1             = _mm256_add_ps(fiz1,tz);
1470
1471             fjx2             = _mm256_add_ps(fjx2,tx);
1472             fjy2             = _mm256_add_ps(fjy2,ty);
1473             fjz2             = _mm256_add_ps(fjz2,tz);
1474
1475             }
1476
1477             /**************************
1478              * CALCULATE INTERACTIONS *
1479              **************************/
1480
1481             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1482             {
1483
1484             /* REACTION-FIELD ELECTROSTATICS */
1485             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1486
1487             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1488
1489             fscal            = felec;
1490
1491             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1492
1493             /* Calculate temporary vectorial force */
1494             tx               = _mm256_mul_ps(fscal,dx13);
1495             ty               = _mm256_mul_ps(fscal,dy13);
1496             tz               = _mm256_mul_ps(fscal,dz13);
1497
1498             /* Update vectorial force */
1499             fix1             = _mm256_add_ps(fix1,tx);
1500             fiy1             = _mm256_add_ps(fiy1,ty);
1501             fiz1             = _mm256_add_ps(fiz1,tz);
1502
1503             fjx3             = _mm256_add_ps(fjx3,tx);
1504             fjy3             = _mm256_add_ps(fjy3,ty);
1505             fjz3             = _mm256_add_ps(fjz3,tz);
1506
1507             }
1508
1509             /**************************
1510              * CALCULATE INTERACTIONS *
1511              **************************/
1512
1513             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1514             {
1515
1516             /* REACTION-FIELD ELECTROSTATICS */
1517             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1518
1519             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1520
1521             fscal            = felec;
1522
1523             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1524
1525             /* Calculate temporary vectorial force */
1526             tx               = _mm256_mul_ps(fscal,dx21);
1527             ty               = _mm256_mul_ps(fscal,dy21);
1528             tz               = _mm256_mul_ps(fscal,dz21);
1529
1530             /* Update vectorial force */
1531             fix2             = _mm256_add_ps(fix2,tx);
1532             fiy2             = _mm256_add_ps(fiy2,ty);
1533             fiz2             = _mm256_add_ps(fiz2,tz);
1534
1535             fjx1             = _mm256_add_ps(fjx1,tx);
1536             fjy1             = _mm256_add_ps(fjy1,ty);
1537             fjz1             = _mm256_add_ps(fjz1,tz);
1538
1539             }
1540
1541             /**************************
1542              * CALCULATE INTERACTIONS *
1543              **************************/
1544
1545             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1546             {
1547
1548             /* REACTION-FIELD ELECTROSTATICS */
1549             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1550
1551             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1552
1553             fscal            = felec;
1554
1555             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1556
1557             /* Calculate temporary vectorial force */
1558             tx               = _mm256_mul_ps(fscal,dx22);
1559             ty               = _mm256_mul_ps(fscal,dy22);
1560             tz               = _mm256_mul_ps(fscal,dz22);
1561
1562             /* Update vectorial force */
1563             fix2             = _mm256_add_ps(fix2,tx);
1564             fiy2             = _mm256_add_ps(fiy2,ty);
1565             fiz2             = _mm256_add_ps(fiz2,tz);
1566
1567             fjx2             = _mm256_add_ps(fjx2,tx);
1568             fjy2             = _mm256_add_ps(fjy2,ty);
1569             fjz2             = _mm256_add_ps(fjz2,tz);
1570
1571             }
1572
1573             /**************************
1574              * CALCULATE INTERACTIONS *
1575              **************************/
1576
1577             if (gmx_mm256_any_lt(rsq23,rcutoff2))
1578             {
1579
1580             /* REACTION-FIELD ELECTROSTATICS */
1581             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
1582
1583             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
1584
1585             fscal            = felec;
1586
1587             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1588
1589             /* Calculate temporary vectorial force */
1590             tx               = _mm256_mul_ps(fscal,dx23);
1591             ty               = _mm256_mul_ps(fscal,dy23);
1592             tz               = _mm256_mul_ps(fscal,dz23);
1593
1594             /* Update vectorial force */
1595             fix2             = _mm256_add_ps(fix2,tx);
1596             fiy2             = _mm256_add_ps(fiy2,ty);
1597             fiz2             = _mm256_add_ps(fiz2,tz);
1598
1599             fjx3             = _mm256_add_ps(fjx3,tx);
1600             fjy3             = _mm256_add_ps(fjy3,ty);
1601             fjz3             = _mm256_add_ps(fjz3,tz);
1602
1603             }
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             if (gmx_mm256_any_lt(rsq31,rcutoff2))
1610             {
1611
1612             /* REACTION-FIELD ELECTROSTATICS */
1613             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
1614
1615             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
1616
1617             fscal            = felec;
1618
1619             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1620
1621             /* Calculate temporary vectorial force */
1622             tx               = _mm256_mul_ps(fscal,dx31);
1623             ty               = _mm256_mul_ps(fscal,dy31);
1624             tz               = _mm256_mul_ps(fscal,dz31);
1625
1626             /* Update vectorial force */
1627             fix3             = _mm256_add_ps(fix3,tx);
1628             fiy3             = _mm256_add_ps(fiy3,ty);
1629             fiz3             = _mm256_add_ps(fiz3,tz);
1630
1631             fjx1             = _mm256_add_ps(fjx1,tx);
1632             fjy1             = _mm256_add_ps(fjy1,ty);
1633             fjz1             = _mm256_add_ps(fjz1,tz);
1634
1635             }
1636
1637             /**************************
1638              * CALCULATE INTERACTIONS *
1639              **************************/
1640
1641             if (gmx_mm256_any_lt(rsq32,rcutoff2))
1642             {
1643
1644             /* REACTION-FIELD ELECTROSTATICS */
1645             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
1646
1647             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
1648
1649             fscal            = felec;
1650
1651             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1652
1653             /* Calculate temporary vectorial force */
1654             tx               = _mm256_mul_ps(fscal,dx32);
1655             ty               = _mm256_mul_ps(fscal,dy32);
1656             tz               = _mm256_mul_ps(fscal,dz32);
1657
1658             /* Update vectorial force */
1659             fix3             = _mm256_add_ps(fix3,tx);
1660             fiy3             = _mm256_add_ps(fiy3,ty);
1661             fiz3             = _mm256_add_ps(fiz3,tz);
1662
1663             fjx2             = _mm256_add_ps(fjx2,tx);
1664             fjy2             = _mm256_add_ps(fjy2,ty);
1665             fjz2             = _mm256_add_ps(fjz2,tz);
1666
1667             }
1668
1669             /**************************
1670              * CALCULATE INTERACTIONS *
1671              **************************/
1672
1673             if (gmx_mm256_any_lt(rsq33,rcutoff2))
1674             {
1675
1676             /* REACTION-FIELD ELECTROSTATICS */
1677             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
1678
1679             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
1680
1681             fscal            = felec;
1682
1683             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm256_mul_ps(fscal,dx33);
1687             ty               = _mm256_mul_ps(fscal,dy33);
1688             tz               = _mm256_mul_ps(fscal,dz33);
1689
1690             /* Update vectorial force */
1691             fix3             = _mm256_add_ps(fix3,tx);
1692             fiy3             = _mm256_add_ps(fiy3,ty);
1693             fiz3             = _mm256_add_ps(fiz3,tz);
1694
1695             fjx3             = _mm256_add_ps(fjx3,tx);
1696             fjy3             = _mm256_add_ps(fjy3,ty);
1697             fjz3             = _mm256_add_ps(fjz3,tz);
1698
1699             }
1700
1701             fjptrA             = f+j_coord_offsetA;
1702             fjptrB             = f+j_coord_offsetB;
1703             fjptrC             = f+j_coord_offsetC;
1704             fjptrD             = f+j_coord_offsetD;
1705             fjptrE             = f+j_coord_offsetE;
1706             fjptrF             = f+j_coord_offsetF;
1707             fjptrG             = f+j_coord_offsetG;
1708             fjptrH             = f+j_coord_offsetH;
1709
1710             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
1711                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
1712                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1713
1714             /* Inner loop uses 270 flops */
1715         }
1716
1717         if(jidx<j_index_end)
1718         {
1719
1720             /* Get j neighbor index, and coordinate index */
1721             jnrlistA         = jjnr[jidx];
1722             jnrlistB         = jjnr[jidx+1];
1723             jnrlistC         = jjnr[jidx+2];
1724             jnrlistD         = jjnr[jidx+3];
1725             jnrlistE         = jjnr[jidx+4];
1726             jnrlistF         = jjnr[jidx+5];
1727             jnrlistG         = jjnr[jidx+6];
1728             jnrlistH         = jjnr[jidx+7];
1729             /* Sign of each element will be negative for non-real atoms.
1730              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1731              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1732              */
1733             dummy_mask = gmx_mm256_set_m128(gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx+4)),_mm_setzero_si128())),
1734                                             gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128())));
1735
1736             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1737             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1738             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1739             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1740             jnrE       = (jnrlistE>=0) ? jnrlistE : 0;
1741             jnrF       = (jnrlistF>=0) ? jnrlistF : 0;
1742             jnrG       = (jnrlistG>=0) ? jnrlistG : 0;
1743             jnrH       = (jnrlistH>=0) ? jnrlistH : 0;
1744             j_coord_offsetA  = DIM*jnrA;
1745             j_coord_offsetB  = DIM*jnrB;
1746             j_coord_offsetC  = DIM*jnrC;
1747             j_coord_offsetD  = DIM*jnrD;
1748             j_coord_offsetE  = DIM*jnrE;
1749             j_coord_offsetF  = DIM*jnrF;
1750             j_coord_offsetG  = DIM*jnrG;
1751             j_coord_offsetH  = DIM*jnrH;
1752
1753             /* load j atom coordinates */
1754             gmx_mm256_load_3rvec_8ptr_swizzle_ps(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1755                                                  x+j_coord_offsetC+DIM,x+j_coord_offsetD+DIM,
1756                                                  x+j_coord_offsetE+DIM,x+j_coord_offsetF+DIM,
1757                                                  x+j_coord_offsetG+DIM,x+j_coord_offsetH+DIM,
1758                                                  &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1759
1760             /* Calculate displacement vector */
1761             dx11             = _mm256_sub_ps(ix1,jx1);
1762             dy11             = _mm256_sub_ps(iy1,jy1);
1763             dz11             = _mm256_sub_ps(iz1,jz1);
1764             dx12             = _mm256_sub_ps(ix1,jx2);
1765             dy12             = _mm256_sub_ps(iy1,jy2);
1766             dz12             = _mm256_sub_ps(iz1,jz2);
1767             dx13             = _mm256_sub_ps(ix1,jx3);
1768             dy13             = _mm256_sub_ps(iy1,jy3);
1769             dz13             = _mm256_sub_ps(iz1,jz3);
1770             dx21             = _mm256_sub_ps(ix2,jx1);
1771             dy21             = _mm256_sub_ps(iy2,jy1);
1772             dz21             = _mm256_sub_ps(iz2,jz1);
1773             dx22             = _mm256_sub_ps(ix2,jx2);
1774             dy22             = _mm256_sub_ps(iy2,jy2);
1775             dz22             = _mm256_sub_ps(iz2,jz2);
1776             dx23             = _mm256_sub_ps(ix2,jx3);
1777             dy23             = _mm256_sub_ps(iy2,jy3);
1778             dz23             = _mm256_sub_ps(iz2,jz3);
1779             dx31             = _mm256_sub_ps(ix3,jx1);
1780             dy31             = _mm256_sub_ps(iy3,jy1);
1781             dz31             = _mm256_sub_ps(iz3,jz1);
1782             dx32             = _mm256_sub_ps(ix3,jx2);
1783             dy32             = _mm256_sub_ps(iy3,jy2);
1784             dz32             = _mm256_sub_ps(iz3,jz2);
1785             dx33             = _mm256_sub_ps(ix3,jx3);
1786             dy33             = _mm256_sub_ps(iy3,jy3);
1787             dz33             = _mm256_sub_ps(iz3,jz3);
1788
1789             /* Calculate squared distance and things based on it */
1790             rsq11            = gmx_mm256_calc_rsq_ps(dx11,dy11,dz11);
1791             rsq12            = gmx_mm256_calc_rsq_ps(dx12,dy12,dz12);
1792             rsq13            = gmx_mm256_calc_rsq_ps(dx13,dy13,dz13);
1793             rsq21            = gmx_mm256_calc_rsq_ps(dx21,dy21,dz21);
1794             rsq22            = gmx_mm256_calc_rsq_ps(dx22,dy22,dz22);
1795             rsq23            = gmx_mm256_calc_rsq_ps(dx23,dy23,dz23);
1796             rsq31            = gmx_mm256_calc_rsq_ps(dx31,dy31,dz31);
1797             rsq32            = gmx_mm256_calc_rsq_ps(dx32,dy32,dz32);
1798             rsq33            = gmx_mm256_calc_rsq_ps(dx33,dy33,dz33);
1799
1800             rinv11           = gmx_mm256_invsqrt_ps(rsq11);
1801             rinv12           = gmx_mm256_invsqrt_ps(rsq12);
1802             rinv13           = gmx_mm256_invsqrt_ps(rsq13);
1803             rinv21           = gmx_mm256_invsqrt_ps(rsq21);
1804             rinv22           = gmx_mm256_invsqrt_ps(rsq22);
1805             rinv23           = gmx_mm256_invsqrt_ps(rsq23);
1806             rinv31           = gmx_mm256_invsqrt_ps(rsq31);
1807             rinv32           = gmx_mm256_invsqrt_ps(rsq32);
1808             rinv33           = gmx_mm256_invsqrt_ps(rsq33);
1809
1810             rinvsq11         = _mm256_mul_ps(rinv11,rinv11);
1811             rinvsq12         = _mm256_mul_ps(rinv12,rinv12);
1812             rinvsq13         = _mm256_mul_ps(rinv13,rinv13);
1813             rinvsq21         = _mm256_mul_ps(rinv21,rinv21);
1814             rinvsq22         = _mm256_mul_ps(rinv22,rinv22);
1815             rinvsq23         = _mm256_mul_ps(rinv23,rinv23);
1816             rinvsq31         = _mm256_mul_ps(rinv31,rinv31);
1817             rinvsq32         = _mm256_mul_ps(rinv32,rinv32);
1818             rinvsq33         = _mm256_mul_ps(rinv33,rinv33);
1819
1820             fjx1             = _mm256_setzero_ps();
1821             fjy1             = _mm256_setzero_ps();
1822             fjz1             = _mm256_setzero_ps();
1823             fjx2             = _mm256_setzero_ps();
1824             fjy2             = _mm256_setzero_ps();
1825             fjz2             = _mm256_setzero_ps();
1826             fjx3             = _mm256_setzero_ps();
1827             fjy3             = _mm256_setzero_ps();
1828             fjz3             = _mm256_setzero_ps();
1829
1830             /**************************
1831              * CALCULATE INTERACTIONS *
1832              **************************/
1833
1834             if (gmx_mm256_any_lt(rsq11,rcutoff2))
1835             {
1836
1837             /* REACTION-FIELD ELECTROSTATICS */
1838             felec            = _mm256_mul_ps(qq11,_mm256_sub_ps(_mm256_mul_ps(rinv11,rinvsq11),krf2));
1839
1840             cutoff_mask      = _mm256_cmp_ps(rsq11,rcutoff2,_CMP_LT_OQ);
1841
1842             fscal            = felec;
1843
1844             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1845
1846             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1847
1848             /* Calculate temporary vectorial force */
1849             tx               = _mm256_mul_ps(fscal,dx11);
1850             ty               = _mm256_mul_ps(fscal,dy11);
1851             tz               = _mm256_mul_ps(fscal,dz11);
1852
1853             /* Update vectorial force */
1854             fix1             = _mm256_add_ps(fix1,tx);
1855             fiy1             = _mm256_add_ps(fiy1,ty);
1856             fiz1             = _mm256_add_ps(fiz1,tz);
1857
1858             fjx1             = _mm256_add_ps(fjx1,tx);
1859             fjy1             = _mm256_add_ps(fjy1,ty);
1860             fjz1             = _mm256_add_ps(fjz1,tz);
1861
1862             }
1863
1864             /**************************
1865              * CALCULATE INTERACTIONS *
1866              **************************/
1867
1868             if (gmx_mm256_any_lt(rsq12,rcutoff2))
1869             {
1870
1871             /* REACTION-FIELD ELECTROSTATICS */
1872             felec            = _mm256_mul_ps(qq12,_mm256_sub_ps(_mm256_mul_ps(rinv12,rinvsq12),krf2));
1873
1874             cutoff_mask      = _mm256_cmp_ps(rsq12,rcutoff2,_CMP_LT_OQ);
1875
1876             fscal            = felec;
1877
1878             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1879
1880             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1881
1882             /* Calculate temporary vectorial force */
1883             tx               = _mm256_mul_ps(fscal,dx12);
1884             ty               = _mm256_mul_ps(fscal,dy12);
1885             tz               = _mm256_mul_ps(fscal,dz12);
1886
1887             /* Update vectorial force */
1888             fix1             = _mm256_add_ps(fix1,tx);
1889             fiy1             = _mm256_add_ps(fiy1,ty);
1890             fiz1             = _mm256_add_ps(fiz1,tz);
1891
1892             fjx2             = _mm256_add_ps(fjx2,tx);
1893             fjy2             = _mm256_add_ps(fjy2,ty);
1894             fjz2             = _mm256_add_ps(fjz2,tz);
1895
1896             }
1897
1898             /**************************
1899              * CALCULATE INTERACTIONS *
1900              **************************/
1901
1902             if (gmx_mm256_any_lt(rsq13,rcutoff2))
1903             {
1904
1905             /* REACTION-FIELD ELECTROSTATICS */
1906             felec            = _mm256_mul_ps(qq13,_mm256_sub_ps(_mm256_mul_ps(rinv13,rinvsq13),krf2));
1907
1908             cutoff_mask      = _mm256_cmp_ps(rsq13,rcutoff2,_CMP_LT_OQ);
1909
1910             fscal            = felec;
1911
1912             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1913
1914             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1915
1916             /* Calculate temporary vectorial force */
1917             tx               = _mm256_mul_ps(fscal,dx13);
1918             ty               = _mm256_mul_ps(fscal,dy13);
1919             tz               = _mm256_mul_ps(fscal,dz13);
1920
1921             /* Update vectorial force */
1922             fix1             = _mm256_add_ps(fix1,tx);
1923             fiy1             = _mm256_add_ps(fiy1,ty);
1924             fiz1             = _mm256_add_ps(fiz1,tz);
1925
1926             fjx3             = _mm256_add_ps(fjx3,tx);
1927             fjy3             = _mm256_add_ps(fjy3,ty);
1928             fjz3             = _mm256_add_ps(fjz3,tz);
1929
1930             }
1931
1932             /**************************
1933              * CALCULATE INTERACTIONS *
1934              **************************/
1935
1936             if (gmx_mm256_any_lt(rsq21,rcutoff2))
1937             {
1938
1939             /* REACTION-FIELD ELECTROSTATICS */
1940             felec            = _mm256_mul_ps(qq21,_mm256_sub_ps(_mm256_mul_ps(rinv21,rinvsq21),krf2));
1941
1942             cutoff_mask      = _mm256_cmp_ps(rsq21,rcutoff2,_CMP_LT_OQ);
1943
1944             fscal            = felec;
1945
1946             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1947
1948             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1949
1950             /* Calculate temporary vectorial force */
1951             tx               = _mm256_mul_ps(fscal,dx21);
1952             ty               = _mm256_mul_ps(fscal,dy21);
1953             tz               = _mm256_mul_ps(fscal,dz21);
1954
1955             /* Update vectorial force */
1956             fix2             = _mm256_add_ps(fix2,tx);
1957             fiy2             = _mm256_add_ps(fiy2,ty);
1958             fiz2             = _mm256_add_ps(fiz2,tz);
1959
1960             fjx1             = _mm256_add_ps(fjx1,tx);
1961             fjy1             = _mm256_add_ps(fjy1,ty);
1962             fjz1             = _mm256_add_ps(fjz1,tz);
1963
1964             }
1965
1966             /**************************
1967              * CALCULATE INTERACTIONS *
1968              **************************/
1969
1970             if (gmx_mm256_any_lt(rsq22,rcutoff2))
1971             {
1972
1973             /* REACTION-FIELD ELECTROSTATICS */
1974             felec            = _mm256_mul_ps(qq22,_mm256_sub_ps(_mm256_mul_ps(rinv22,rinvsq22),krf2));
1975
1976             cutoff_mask      = _mm256_cmp_ps(rsq22,rcutoff2,_CMP_LT_OQ);
1977
1978             fscal            = felec;
1979
1980             fscal            = _mm256_and_ps(fscal,cutoff_mask);
1981
1982             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
1983
1984             /* Calculate temporary vectorial force */
1985             tx               = _mm256_mul_ps(fscal,dx22);
1986             ty               = _mm256_mul_ps(fscal,dy22);
1987             tz               = _mm256_mul_ps(fscal,dz22);
1988
1989             /* Update vectorial force */
1990             fix2             = _mm256_add_ps(fix2,tx);
1991             fiy2             = _mm256_add_ps(fiy2,ty);
1992             fiz2             = _mm256_add_ps(fiz2,tz);
1993
1994             fjx2             = _mm256_add_ps(fjx2,tx);
1995             fjy2             = _mm256_add_ps(fjy2,ty);
1996             fjz2             = _mm256_add_ps(fjz2,tz);
1997
1998             }
1999
2000             /**************************
2001              * CALCULATE INTERACTIONS *
2002              **************************/
2003
2004             if (gmx_mm256_any_lt(rsq23,rcutoff2))
2005             {
2006
2007             /* REACTION-FIELD ELECTROSTATICS */
2008             felec            = _mm256_mul_ps(qq23,_mm256_sub_ps(_mm256_mul_ps(rinv23,rinvsq23),krf2));
2009
2010             cutoff_mask      = _mm256_cmp_ps(rsq23,rcutoff2,_CMP_LT_OQ);
2011
2012             fscal            = felec;
2013
2014             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2015
2016             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2017
2018             /* Calculate temporary vectorial force */
2019             tx               = _mm256_mul_ps(fscal,dx23);
2020             ty               = _mm256_mul_ps(fscal,dy23);
2021             tz               = _mm256_mul_ps(fscal,dz23);
2022
2023             /* Update vectorial force */
2024             fix2             = _mm256_add_ps(fix2,tx);
2025             fiy2             = _mm256_add_ps(fiy2,ty);
2026             fiz2             = _mm256_add_ps(fiz2,tz);
2027
2028             fjx3             = _mm256_add_ps(fjx3,tx);
2029             fjy3             = _mm256_add_ps(fjy3,ty);
2030             fjz3             = _mm256_add_ps(fjz3,tz);
2031
2032             }
2033
2034             /**************************
2035              * CALCULATE INTERACTIONS *
2036              **************************/
2037
2038             if (gmx_mm256_any_lt(rsq31,rcutoff2))
2039             {
2040
2041             /* REACTION-FIELD ELECTROSTATICS */
2042             felec            = _mm256_mul_ps(qq31,_mm256_sub_ps(_mm256_mul_ps(rinv31,rinvsq31),krf2));
2043
2044             cutoff_mask      = _mm256_cmp_ps(rsq31,rcutoff2,_CMP_LT_OQ);
2045
2046             fscal            = felec;
2047
2048             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2049
2050             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2051
2052             /* Calculate temporary vectorial force */
2053             tx               = _mm256_mul_ps(fscal,dx31);
2054             ty               = _mm256_mul_ps(fscal,dy31);
2055             tz               = _mm256_mul_ps(fscal,dz31);
2056
2057             /* Update vectorial force */
2058             fix3             = _mm256_add_ps(fix3,tx);
2059             fiy3             = _mm256_add_ps(fiy3,ty);
2060             fiz3             = _mm256_add_ps(fiz3,tz);
2061
2062             fjx1             = _mm256_add_ps(fjx1,tx);
2063             fjy1             = _mm256_add_ps(fjy1,ty);
2064             fjz1             = _mm256_add_ps(fjz1,tz);
2065
2066             }
2067
2068             /**************************
2069              * CALCULATE INTERACTIONS *
2070              **************************/
2071
2072             if (gmx_mm256_any_lt(rsq32,rcutoff2))
2073             {
2074
2075             /* REACTION-FIELD ELECTROSTATICS */
2076             felec            = _mm256_mul_ps(qq32,_mm256_sub_ps(_mm256_mul_ps(rinv32,rinvsq32),krf2));
2077
2078             cutoff_mask      = _mm256_cmp_ps(rsq32,rcutoff2,_CMP_LT_OQ);
2079
2080             fscal            = felec;
2081
2082             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2083
2084             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2085
2086             /* Calculate temporary vectorial force */
2087             tx               = _mm256_mul_ps(fscal,dx32);
2088             ty               = _mm256_mul_ps(fscal,dy32);
2089             tz               = _mm256_mul_ps(fscal,dz32);
2090
2091             /* Update vectorial force */
2092             fix3             = _mm256_add_ps(fix3,tx);
2093             fiy3             = _mm256_add_ps(fiy3,ty);
2094             fiz3             = _mm256_add_ps(fiz3,tz);
2095
2096             fjx2             = _mm256_add_ps(fjx2,tx);
2097             fjy2             = _mm256_add_ps(fjy2,ty);
2098             fjz2             = _mm256_add_ps(fjz2,tz);
2099
2100             }
2101
2102             /**************************
2103              * CALCULATE INTERACTIONS *
2104              **************************/
2105
2106             if (gmx_mm256_any_lt(rsq33,rcutoff2))
2107             {
2108
2109             /* REACTION-FIELD ELECTROSTATICS */
2110             felec            = _mm256_mul_ps(qq33,_mm256_sub_ps(_mm256_mul_ps(rinv33,rinvsq33),krf2));
2111
2112             cutoff_mask      = _mm256_cmp_ps(rsq33,rcutoff2,_CMP_LT_OQ);
2113
2114             fscal            = felec;
2115
2116             fscal            = _mm256_and_ps(fscal,cutoff_mask);
2117
2118             fscal            = _mm256_andnot_ps(dummy_mask,fscal);
2119
2120             /* Calculate temporary vectorial force */
2121             tx               = _mm256_mul_ps(fscal,dx33);
2122             ty               = _mm256_mul_ps(fscal,dy33);
2123             tz               = _mm256_mul_ps(fscal,dz33);
2124
2125             /* Update vectorial force */
2126             fix3             = _mm256_add_ps(fix3,tx);
2127             fiy3             = _mm256_add_ps(fiy3,ty);
2128             fiz3             = _mm256_add_ps(fiz3,tz);
2129
2130             fjx3             = _mm256_add_ps(fjx3,tx);
2131             fjy3             = _mm256_add_ps(fjy3,ty);
2132             fjz3             = _mm256_add_ps(fjz3,tz);
2133
2134             }
2135
2136             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2137             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2138             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2139             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2140             fjptrE             = (jnrlistE>=0) ? f+j_coord_offsetE : scratch;
2141             fjptrF             = (jnrlistF>=0) ? f+j_coord_offsetF : scratch;
2142             fjptrG             = (jnrlistG>=0) ? f+j_coord_offsetG : scratch;
2143             fjptrH             = (jnrlistH>=0) ? f+j_coord_offsetH : scratch;
2144
2145             gmx_mm256_decrement_3rvec_8ptr_swizzle_ps(fjptrA+DIM,fjptrB+DIM,fjptrC+DIM,fjptrD+DIM,
2146                                                       fjptrE+DIM,fjptrF+DIM,fjptrG+DIM,fjptrH+DIM,
2147                                                       fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2148
2149             /* Inner loop uses 270 flops */
2150         }
2151
2152         /* End of innermost loop */
2153
2154         gmx_mm256_update_iforce_3atom_swizzle_ps(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2155                                                  f+i_coord_offset+DIM,fshift+i_shift_offset);
2156
2157         /* Increment number of inner iterations */
2158         inneriter                  += j_index_end - j_index_start;
2159
2160         /* Outer loop uses 18 flops */
2161     }
2162
2163     /* Increment number of outer iterations */
2164     outeriter        += nri;
2165
2166     /* Update outer/inner flops */
2167
2168     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*270);
2169 }