src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSh_VdwNone_GeomW4W4_sse4_1_double.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_double.h"
  50 #include "kernelutil_x86_sse4_1_double.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_sse4_1_double
  54  * Electrostatics interaction: Ewald
  55  * VdW interaction:            None
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_VF_sse4_1_double
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB;
  77     int              j_coord_offsetA,j_coord_offsetB;
  78     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  79     real             rcutoff_scalar;
  80     real             *shiftvec,*fshift,*x,*f;
  81     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset1;
  83     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  84     int              vdwioffset2;
  85     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  86     int              vdwioffset3;
  87     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  88     int              vdwjidx1A,vdwjidx1B;
  89     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  90     int              vdwjidx2A,vdwjidx2B;
  91     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  92     int              vdwjidx3A,vdwjidx3B;
  93     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  94     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  95     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  96     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  97     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  98     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  99     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 100     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 101     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 102     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 103     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     __m128i          ewitab;
 106     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 107     real             *ewtab;
 108     __m128d          dummy_mask,cutoff_mask;
 109     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 110     __m128d          one     = _mm_set1_pd(1.0);
 111     __m128d          two     = _mm_set1_pd(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm_set1_pd(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125
 126     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 127     ewtab            = fr->ic->tabq_coul_FDV0;
 128     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 129     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 130
 131     /* Setup water-specific parameters */
 132     inr              = nlist->iinr[0];
 133     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 134     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 135     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
 136
 137     jq1              = _mm_set1_pd(charge[inr+1]);
 138     jq2              = _mm_set1_pd(charge[inr+2]);
 139     jq3              = _mm_set1_pd(charge[inr+3]);
 140     qq11             = _mm_mul_pd(iq1,jq1);
 141     qq12             = _mm_mul_pd(iq1,jq2);
 142     qq13             = _mm_mul_pd(iq1,jq3);
 143     qq21             = _mm_mul_pd(iq2,jq1);
 144     qq22             = _mm_mul_pd(iq2,jq2);
 145     qq23             = _mm_mul_pd(iq2,jq3);
 146     qq31             = _mm_mul_pd(iq3,jq1);
 147     qq32             = _mm_mul_pd(iq3,jq2);
 148     qq33             = _mm_mul_pd(iq3,jq3);
 149
 150     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 151     rcutoff_scalar   = fr->rcoulomb;
 152     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 153     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 154
 155     /* Avoid stupid compiler warnings */
 156     jnrA = jnrB = 0;
 157     j_coord_offsetA = 0;
 158     j_coord_offsetB = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     /* Start outer loop over neighborlists */
 164     for(iidx=0; iidx<nri; iidx++)
 165     {
 166         /* Load shift vector for this list */
 167         i_shift_offset   = DIM*shiftidx[iidx];
 168
 169         /* Load limits for loop over neighbors */
 170         j_index_start    = jindex[iidx];
 171         j_index_end      = jindex[iidx+1];
 172
 173         /* Get outer coordinate index */
 174         inr              = iinr[iidx];
 175         i_coord_offset   = DIM*inr;
 176
 177         /* Load i particle coords and add shift vector */
 178         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
 179                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 180
 181         fix1             = _mm_setzero_pd();
 182         fiy1             = _mm_setzero_pd();
 183         fiz1             = _mm_setzero_pd();
 184         fix2             = _mm_setzero_pd();
 185         fiy2             = _mm_setzero_pd();
 186         fiz2             = _mm_setzero_pd();
 187         fix3             = _mm_setzero_pd();
 188         fiy3             = _mm_setzero_pd();
 189         fiz3             = _mm_setzero_pd();
 190
 191         /* Reset potential sums */
 192         velecsum         = _mm_setzero_pd();
 193
 194         /* Start inner kernel loop */
 195         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 196         {
 197
 198             /* Get j neighbor index, and coordinate index */
 199             jnrA             = jjnr[jidx];
 200             jnrB             = jjnr[jidx+1];
 201             j_coord_offsetA  = DIM*jnrA;
 202             j_coord_offsetB  = DIM*jnrB;
 203
 204             /* load j atom coordinates */
 205             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
 206                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 207
 208             /* Calculate displacement vector */
 209             dx11             = _mm_sub_pd(ix1,jx1);
 210             dy11             = _mm_sub_pd(iy1,jy1);
 211             dz11             = _mm_sub_pd(iz1,jz1);
 212             dx12             = _mm_sub_pd(ix1,jx2);
 213             dy12             = _mm_sub_pd(iy1,jy2);
 214             dz12             = _mm_sub_pd(iz1,jz2);
 215             dx13             = _mm_sub_pd(ix1,jx3);
 216             dy13             = _mm_sub_pd(iy1,jy3);
 217             dz13             = _mm_sub_pd(iz1,jz3);
 218             dx21             = _mm_sub_pd(ix2,jx1);
 219             dy21             = _mm_sub_pd(iy2,jy1);
 220             dz21             = _mm_sub_pd(iz2,jz1);
 221             dx22             = _mm_sub_pd(ix2,jx2);
 222             dy22             = _mm_sub_pd(iy2,jy2);
 223             dz22             = _mm_sub_pd(iz2,jz2);
 224             dx23             = _mm_sub_pd(ix2,jx3);
 225             dy23             = _mm_sub_pd(iy2,jy3);
 226             dz23             = _mm_sub_pd(iz2,jz3);
 227             dx31             = _mm_sub_pd(ix3,jx1);
 228             dy31             = _mm_sub_pd(iy3,jy1);
 229             dz31             = _mm_sub_pd(iz3,jz1);
 230             dx32             = _mm_sub_pd(ix3,jx2);
 231             dy32             = _mm_sub_pd(iy3,jy2);
 232             dz32             = _mm_sub_pd(iz3,jz2);
 233             dx33             = _mm_sub_pd(ix3,jx3);
 234             dy33             = _mm_sub_pd(iy3,jy3);
 235             dz33             = _mm_sub_pd(iz3,jz3);
 236
 237             /* Calculate squared distance and things based on it */
 238             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 239             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 240             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 241             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 242             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 243             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 244             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 245             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 246             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 247
 248             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 249             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 250             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 251             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 252             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 253             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 254             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 255             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 256             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 257
 258             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 259             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 260             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 261             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 262             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 263             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 264             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 265             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 266             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 267
 268             fjx1             = _mm_setzero_pd();
 269             fjy1             = _mm_setzero_pd();
 270             fjz1             = _mm_setzero_pd();
 271             fjx2             = _mm_setzero_pd();
 272             fjy2             = _mm_setzero_pd();
 273             fjz2             = _mm_setzero_pd();
 274             fjx3             = _mm_setzero_pd();
 275             fjy3             = _mm_setzero_pd();
 276             fjz3             = _mm_setzero_pd();
 277
 278             /**************************
 279              * CALCULATE INTERACTIONS *
 280              **************************/
 281
 282             if (gmx_mm_any_lt(rsq11,rcutoff2))
 283             {
 284
 285             r11              = _mm_mul_pd(rsq11,rinv11);
 286
 287             /* EWALD ELECTROSTATICS */
 288
 289             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 290             ewrt             = _mm_mul_pd(r11,ewtabscale);
 291             ewitab           = _mm_cvttpd_epi32(ewrt);
 292             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 293             ewitab           = _mm_slli_epi32(ewitab,2);
 294             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 295             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 296             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 297             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 298             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 299             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 300             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 301             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 302             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 303             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 304
 305             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 306
 307             /* Update potential sum for this i atom from the interaction with this j atom. */
 308             velec            = _mm_and_pd(velec,cutoff_mask);
 309             velecsum         = _mm_add_pd(velecsum,velec);
 310
 311             fscal            = felec;
 312
 313             fscal            = _mm_and_pd(fscal,cutoff_mask);
 314
 315             /* Calculate temporary vectorial force */
 316             tx               = _mm_mul_pd(fscal,dx11);
 317             ty               = _mm_mul_pd(fscal,dy11);
 318             tz               = _mm_mul_pd(fscal,dz11);
 319
 320             /* Update vectorial force */
 321             fix1             = _mm_add_pd(fix1,tx);
 322             fiy1             = _mm_add_pd(fiy1,ty);
 323             fiz1             = _mm_add_pd(fiz1,tz);
 324
 325             fjx1             = _mm_add_pd(fjx1,tx);
 326             fjy1             = _mm_add_pd(fjy1,ty);
 327             fjz1             = _mm_add_pd(fjz1,tz);
 328
 329             }
 330
 331             /**************************
 332              * CALCULATE INTERACTIONS *
 333              **************************/
 334
 335             if (gmx_mm_any_lt(rsq12,rcutoff2))
 336             {
 337
 338             r12              = _mm_mul_pd(rsq12,rinv12);
 339
 340             /* EWALD ELECTROSTATICS */
 341
 342             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 343             ewrt             = _mm_mul_pd(r12,ewtabscale);
 344             ewitab           = _mm_cvttpd_epi32(ewrt);
 345             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 346             ewitab           = _mm_slli_epi32(ewitab,2);
 347             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 348             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 349             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 350             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 351             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 352             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 353             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 354             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 355             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
 356             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 357
 358             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 359
 360             /* Update potential sum for this i atom from the interaction with this j atom. */
 361             velec            = _mm_and_pd(velec,cutoff_mask);
 362             velecsum         = _mm_add_pd(velecsum,velec);
 363
 364             fscal            = felec;
 365
 366             fscal            = _mm_and_pd(fscal,cutoff_mask);
 367
 368             /* Calculate temporary vectorial force */
 369             tx               = _mm_mul_pd(fscal,dx12);
 370             ty               = _mm_mul_pd(fscal,dy12);
 371             tz               = _mm_mul_pd(fscal,dz12);
 372
 373             /* Update vectorial force */
 374             fix1             = _mm_add_pd(fix1,tx);
 375             fiy1             = _mm_add_pd(fiy1,ty);
 376             fiz1             = _mm_add_pd(fiz1,tz);
 377
 378             fjx2             = _mm_add_pd(fjx2,tx);
 379             fjy2             = _mm_add_pd(fjy2,ty);
 380             fjz2             = _mm_add_pd(fjz2,tz);
 381
 382             }
 383
 384             /**************************
 385              * CALCULATE INTERACTIONS *
 386              **************************/
 387
 388             if (gmx_mm_any_lt(rsq13,rcutoff2))
 389             {
 390
 391             r13              = _mm_mul_pd(rsq13,rinv13);
 392
 393             /* EWALD ELECTROSTATICS */
 394
 395             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 396             ewrt             = _mm_mul_pd(r13,ewtabscale);
 397             ewitab           = _mm_cvttpd_epi32(ewrt);
 398             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 399             ewitab           = _mm_slli_epi32(ewitab,2);
 400             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 401             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 402             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 403             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 404             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 405             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 406             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 407             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 408             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
 409             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
 410
 411             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
 412
 413             /* Update potential sum for this i atom from the interaction with this j atom. */
 414             velec            = _mm_and_pd(velec,cutoff_mask);
 415             velecsum         = _mm_add_pd(velecsum,velec);
 416
 417             fscal            = felec;
 418
 419             fscal            = _mm_and_pd(fscal,cutoff_mask);
 420
 421             /* Calculate temporary vectorial force */
 422             tx               = _mm_mul_pd(fscal,dx13);
 423             ty               = _mm_mul_pd(fscal,dy13);
 424             tz               = _mm_mul_pd(fscal,dz13);
 425
 426             /* Update vectorial force */
 427             fix1             = _mm_add_pd(fix1,tx);
 428             fiy1             = _mm_add_pd(fiy1,ty);
 429             fiz1             = _mm_add_pd(fiz1,tz);
 430
 431             fjx3             = _mm_add_pd(fjx3,tx);
 432             fjy3             = _mm_add_pd(fjy3,ty);
 433             fjz3             = _mm_add_pd(fjz3,tz);
 434
 435             }
 436
 437             /**************************
 438              * CALCULATE INTERACTIONS *
 439              **************************/
 440
 441             if (gmx_mm_any_lt(rsq21,rcutoff2))
 442             {
 443
 444             r21              = _mm_mul_pd(rsq21,rinv21);
 445
 446             /* EWALD ELECTROSTATICS */
 447
 448             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 449             ewrt             = _mm_mul_pd(r21,ewtabscale);
 450             ewitab           = _mm_cvttpd_epi32(ewrt);
 451             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 452             ewitab           = _mm_slli_epi32(ewitab,2);
 453             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 454             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 455             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 456             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 457             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 458             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 459             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 460             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 461             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
 462             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 463
 464             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 465
 466             /* Update potential sum for this i atom from the interaction with this j atom. */
 467             velec            = _mm_and_pd(velec,cutoff_mask);
 468             velecsum         = _mm_add_pd(velecsum,velec);
 469
 470             fscal            = felec;
 471
 472             fscal            = _mm_and_pd(fscal,cutoff_mask);
 473
 474             /* Calculate temporary vectorial force */
 475             tx               = _mm_mul_pd(fscal,dx21);
 476             ty               = _mm_mul_pd(fscal,dy21);
 477             tz               = _mm_mul_pd(fscal,dz21);
 478
 479             /* Update vectorial force */
 480             fix2             = _mm_add_pd(fix2,tx);
 481             fiy2             = _mm_add_pd(fiy2,ty);
 482             fiz2             = _mm_add_pd(fiz2,tz);
 483
 484             fjx1             = _mm_add_pd(fjx1,tx);
 485             fjy1             = _mm_add_pd(fjy1,ty);
 486             fjz1             = _mm_add_pd(fjz1,tz);
 487
 488             }
 489
 490             /**************************
 491              * CALCULATE INTERACTIONS *
 492              **************************/
 493
 494             if (gmx_mm_any_lt(rsq22,rcutoff2))
 495             {
 496
 497             r22              = _mm_mul_pd(rsq22,rinv22);
 498
 499             /* EWALD ELECTROSTATICS */
 500
 501             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 502             ewrt             = _mm_mul_pd(r22,ewtabscale);
 503             ewitab           = _mm_cvttpd_epi32(ewrt);
 504             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 505             ewitab           = _mm_slli_epi32(ewitab,2);
 506             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 507             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 508             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 509             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 510             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 511             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 512             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 513             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 514             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
 515             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 516
 517             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 518
 519             /* Update potential sum for this i atom from the interaction with this j atom. */
 520             velec            = _mm_and_pd(velec,cutoff_mask);
 521             velecsum         = _mm_add_pd(velecsum,velec);
 522
 523             fscal            = felec;
 524
 525             fscal            = _mm_and_pd(fscal,cutoff_mask);
 526
 527             /* Calculate temporary vectorial force */
 528             tx               = _mm_mul_pd(fscal,dx22);
 529             ty               = _mm_mul_pd(fscal,dy22);
 530             tz               = _mm_mul_pd(fscal,dz22);
 531
 532             /* Update vectorial force */
 533             fix2             = _mm_add_pd(fix2,tx);
 534             fiy2             = _mm_add_pd(fiy2,ty);
 535             fiz2             = _mm_add_pd(fiz2,tz);
 536
 537             fjx2             = _mm_add_pd(fjx2,tx);
 538             fjy2             = _mm_add_pd(fjy2,ty);
 539             fjz2             = _mm_add_pd(fjz2,tz);
 540
 541             }
 542
 543             /**************************
 544              * CALCULATE INTERACTIONS *
 545              **************************/
 546
 547             if (gmx_mm_any_lt(rsq23,rcutoff2))
 548             {
 549
 550             r23              = _mm_mul_pd(rsq23,rinv23);
 551
 552             /* EWALD ELECTROSTATICS */
 553
 554             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 555             ewrt             = _mm_mul_pd(r23,ewtabscale);
 556             ewitab           = _mm_cvttpd_epi32(ewrt);
 557             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 558             ewitab           = _mm_slli_epi32(ewitab,2);
 559             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 560             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 561             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 562             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 563             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 564             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 565             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 566             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 567             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
 568             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
 569
 570             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
 571
 572             /* Update potential sum for this i atom from the interaction with this j atom. */
 573             velec            = _mm_and_pd(velec,cutoff_mask);
 574             velecsum         = _mm_add_pd(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _mm_and_pd(fscal,cutoff_mask);
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = _mm_mul_pd(fscal,dx23);
 582             ty               = _mm_mul_pd(fscal,dy23);
 583             tz               = _mm_mul_pd(fscal,dz23);
 584
 585             /* Update vectorial force */
 586             fix2             = _mm_add_pd(fix2,tx);
 587             fiy2             = _mm_add_pd(fiy2,ty);
 588             fiz2             = _mm_add_pd(fiz2,tz);
 589
 590             fjx3             = _mm_add_pd(fjx3,tx);
 591             fjy3             = _mm_add_pd(fjy3,ty);
 592             fjz3             = _mm_add_pd(fjz3,tz);
 593
 594             }
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             if (gmx_mm_any_lt(rsq31,rcutoff2))
 601             {
 602
 603             r31              = _mm_mul_pd(rsq31,rinv31);
 604
 605             /* EWALD ELECTROSTATICS */
 606
 607             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 608             ewrt             = _mm_mul_pd(r31,ewtabscale);
 609             ewitab           = _mm_cvttpd_epi32(ewrt);
 610             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 611             ewitab           = _mm_slli_epi32(ewitab,2);
 612             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 613             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 614             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 615             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 616             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 617             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 618             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 619             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 620             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
 621             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
 622
 623             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
 624
 625             /* Update potential sum for this i atom from the interaction with this j atom. */
 626             velec            = _mm_and_pd(velec,cutoff_mask);
 627             velecsum         = _mm_add_pd(velecsum,velec);
 628
 629             fscal            = felec;
 630
 631             fscal            = _mm_and_pd(fscal,cutoff_mask);
 632
 633             /* Calculate temporary vectorial force */
 634             tx               = _mm_mul_pd(fscal,dx31);
 635             ty               = _mm_mul_pd(fscal,dy31);
 636             tz               = _mm_mul_pd(fscal,dz31);
 637
 638             /* Update vectorial force */
 639             fix3             = _mm_add_pd(fix3,tx);
 640             fiy3             = _mm_add_pd(fiy3,ty);
 641             fiz3             = _mm_add_pd(fiz3,tz);
 642
 643             fjx1             = _mm_add_pd(fjx1,tx);
 644             fjy1             = _mm_add_pd(fjy1,ty);
 645             fjz1             = _mm_add_pd(fjz1,tz);
 646
 647             }
 648
 649             /**************************
 650              * CALCULATE INTERACTIONS *
 651              **************************/
 652
 653             if (gmx_mm_any_lt(rsq32,rcutoff2))
 654             {
 655
 656             r32              = _mm_mul_pd(rsq32,rinv32);
 657
 658             /* EWALD ELECTROSTATICS */
 659
 660             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 661             ewrt             = _mm_mul_pd(r32,ewtabscale);
 662             ewitab           = _mm_cvttpd_epi32(ewrt);
 663             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 664             ewitab           = _mm_slli_epi32(ewitab,2);
 665             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 666             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 667             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 668             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 669             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 670             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 671             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 672             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 673             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
 674             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
 675
 676             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
 677
 678             /* Update potential sum for this i atom from the interaction with this j atom. */
 679             velec            = _mm_and_pd(velec,cutoff_mask);
 680             velecsum         = _mm_add_pd(velecsum,velec);
 681
 682             fscal            = felec;
 683
 684             fscal            = _mm_and_pd(fscal,cutoff_mask);
 685
 686             /* Calculate temporary vectorial force */
 687             tx               = _mm_mul_pd(fscal,dx32);
 688             ty               = _mm_mul_pd(fscal,dy32);
 689             tz               = _mm_mul_pd(fscal,dz32);
 690
 691             /* Update vectorial force */
 692             fix3             = _mm_add_pd(fix3,tx);
 693             fiy3             = _mm_add_pd(fiy3,ty);
 694             fiz3             = _mm_add_pd(fiz3,tz);
 695
 696             fjx2             = _mm_add_pd(fjx2,tx);
 697             fjy2             = _mm_add_pd(fjy2,ty);
 698             fjz2             = _mm_add_pd(fjz2,tz);
 699
 700             }
 701
 702             /**************************
 703              * CALCULATE INTERACTIONS *
 704              **************************/
 705
 706             if (gmx_mm_any_lt(rsq33,rcutoff2))
 707             {
 708
 709             r33              = _mm_mul_pd(rsq33,rinv33);
 710
 711             /* EWALD ELECTROSTATICS */
 712
 713             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 714             ewrt             = _mm_mul_pd(r33,ewtabscale);
 715             ewitab           = _mm_cvttpd_epi32(ewrt);
 716             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 717             ewitab           = _mm_slli_epi32(ewitab,2);
 718             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 719             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 720             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 721             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 722             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 723             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 724             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 725             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 726             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
 727             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
 728
 729             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
 730
 731             /* Update potential sum for this i atom from the interaction with this j atom. */
 732             velec            = _mm_and_pd(velec,cutoff_mask);
 733             velecsum         = _mm_add_pd(velecsum,velec);
 734
 735             fscal            = felec;
 736
 737             fscal            = _mm_and_pd(fscal,cutoff_mask);
 738
 739             /* Calculate temporary vectorial force */
 740             tx               = _mm_mul_pd(fscal,dx33);
 741             ty               = _mm_mul_pd(fscal,dy33);
 742             tz               = _mm_mul_pd(fscal,dz33);
 743
 744             /* Update vectorial force */
 745             fix3             = _mm_add_pd(fix3,tx);
 746             fiy3             = _mm_add_pd(fiy3,ty);
 747             fiz3             = _mm_add_pd(fiz3,tz);
 748
 749             fjx3             = _mm_add_pd(fjx3,tx);
 750             fjy3             = _mm_add_pd(fjy3,ty);
 751             fjz3             = _mm_add_pd(fjz3,tz);
 752
 753             }
 754
 755             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 756
 757             /* Inner loop uses 414 flops */
 758         }
 759
 760         if(jidx<j_index_end)
 761         {
 762
 763             jnrA             = jjnr[jidx];
 764             j_coord_offsetA  = DIM*jnrA;
 765
 766             /* load j atom coordinates */
 767             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
 768                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
 769
 770             /* Calculate displacement vector */
 771             dx11             = _mm_sub_pd(ix1,jx1);
 772             dy11             = _mm_sub_pd(iy1,jy1);
 773             dz11             = _mm_sub_pd(iz1,jz1);
 774             dx12             = _mm_sub_pd(ix1,jx2);
 775             dy12             = _mm_sub_pd(iy1,jy2);
 776             dz12             = _mm_sub_pd(iz1,jz2);
 777             dx13             = _mm_sub_pd(ix1,jx3);
 778             dy13             = _mm_sub_pd(iy1,jy3);
 779             dz13             = _mm_sub_pd(iz1,jz3);
 780             dx21             = _mm_sub_pd(ix2,jx1);
 781             dy21             = _mm_sub_pd(iy2,jy1);
 782             dz21             = _mm_sub_pd(iz2,jz1);
 783             dx22             = _mm_sub_pd(ix2,jx2);
 784             dy22             = _mm_sub_pd(iy2,jy2);
 785             dz22             = _mm_sub_pd(iz2,jz2);
 786             dx23             = _mm_sub_pd(ix2,jx3);
 787             dy23             = _mm_sub_pd(iy2,jy3);
 788             dz23             = _mm_sub_pd(iz2,jz3);
 789             dx31             = _mm_sub_pd(ix3,jx1);
 790             dy31             = _mm_sub_pd(iy3,jy1);
 791             dz31             = _mm_sub_pd(iz3,jz1);
 792             dx32             = _mm_sub_pd(ix3,jx2);
 793             dy32             = _mm_sub_pd(iy3,jy2);
 794             dz32             = _mm_sub_pd(iz3,jz2);
 795             dx33             = _mm_sub_pd(ix3,jx3);
 796             dy33             = _mm_sub_pd(iy3,jy3);
 797             dz33             = _mm_sub_pd(iz3,jz3);
 798
 799             /* Calculate squared distance and things based on it */
 800             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 801             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 802             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
 803             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 804             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 805             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
 806             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
 807             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
 808             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
 809
 810             rinv11           = gmx_mm_invsqrt_pd(rsq11);
 811             rinv12           = gmx_mm_invsqrt_pd(rsq12);
 812             rinv13           = gmx_mm_invsqrt_pd(rsq13);
 813             rinv21           = gmx_mm_invsqrt_pd(rsq21);
 814             rinv22           = gmx_mm_invsqrt_pd(rsq22);
 815             rinv23           = gmx_mm_invsqrt_pd(rsq23);
 816             rinv31           = gmx_mm_invsqrt_pd(rsq31);
 817             rinv32           = gmx_mm_invsqrt_pd(rsq32);
 818             rinv33           = gmx_mm_invsqrt_pd(rsq33);
 819
 820             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 821             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 822             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
 823             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 824             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 825             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
 826             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
 827             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
 828             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
 829
 830             fjx1             = _mm_setzero_pd();
 831             fjy1             = _mm_setzero_pd();
 832             fjz1             = _mm_setzero_pd();
 833             fjx2             = _mm_setzero_pd();
 834             fjy2             = _mm_setzero_pd();
 835             fjz2             = _mm_setzero_pd();
 836             fjx3             = _mm_setzero_pd();
 837             fjy3             = _mm_setzero_pd();
 838             fjz3             = _mm_setzero_pd();
 839
 840             /**************************
 841              * CALCULATE INTERACTIONS *
 842              **************************/
 843
 844             if (gmx_mm_any_lt(rsq11,rcutoff2))
 845             {
 846
 847             r11              = _mm_mul_pd(rsq11,rinv11);
 848
 849             /* EWALD ELECTROSTATICS */
 850
 851             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 852             ewrt             = _mm_mul_pd(r11,ewtabscale);
 853             ewitab           = _mm_cvttpd_epi32(ewrt);
 854             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 855             ewitab           = _mm_slli_epi32(ewitab,2);
 856             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 857             ewtabD           = _mm_setzero_pd();
 858             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 859             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 860             ewtabFn          = _mm_setzero_pd();
 861             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 862             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 863             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 864             velec            = _mm_mul_pd(qq11,_mm_sub_pd(_mm_sub_pd(rinv11,sh_ewald),velec));
 865             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 866
 867             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 868
 869             /* Update potential sum for this i atom from the interaction with this j atom. */
 870             velec            = _mm_and_pd(velec,cutoff_mask);
 871             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 872             velecsum         = _mm_add_pd(velecsum,velec);
 873
 874             fscal            = felec;
 875
 876             fscal            = _mm_and_pd(fscal,cutoff_mask);
 877
 878             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 879
 880             /* Calculate temporary vectorial force */
 881             tx               = _mm_mul_pd(fscal,dx11);
 882             ty               = _mm_mul_pd(fscal,dy11);
 883             tz               = _mm_mul_pd(fscal,dz11);
 884
 885             /* Update vectorial force */
 886             fix1             = _mm_add_pd(fix1,tx);
 887             fiy1             = _mm_add_pd(fiy1,ty);
 888             fiz1             = _mm_add_pd(fiz1,tz);
 889
 890             fjx1             = _mm_add_pd(fjx1,tx);
 891             fjy1             = _mm_add_pd(fjy1,ty);
 892             fjz1             = _mm_add_pd(fjz1,tz);
 893
 894             }
 895
 896             /**************************
 897              * CALCULATE INTERACTIONS *
 898              **************************/
 899
 900             if (gmx_mm_any_lt(rsq12,rcutoff2))
 901             {
 902
 903             r12              = _mm_mul_pd(rsq12,rinv12);
 904
 905             /* EWALD ELECTROSTATICS */
 906
 907             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 908             ewrt             = _mm_mul_pd(r12,ewtabscale);
 909             ewitab           = _mm_cvttpd_epi32(ewrt);
 910             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 911             ewitab           = _mm_slli_epi32(ewitab,2);
 912             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 913             ewtabD           = _mm_setzero_pd();
 914             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 915             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 916             ewtabFn          = _mm_setzero_pd();
 917             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 918             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 919             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 920             velec            = _mm_mul_pd(qq12,_mm_sub_pd(_mm_sub_pd(rinv12,sh_ewald),velec));
 921             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 922
 923             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 924
 925             /* Update potential sum for this i atom from the interaction with this j atom. */
 926             velec            = _mm_and_pd(velec,cutoff_mask);
 927             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 928             velecsum         = _mm_add_pd(velecsum,velec);
 929
 930             fscal            = felec;
 931
 932             fscal            = _mm_and_pd(fscal,cutoff_mask);
 933
 934             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 935
 936             /* Calculate temporary vectorial force */
 937             tx               = _mm_mul_pd(fscal,dx12);
 938             ty               = _mm_mul_pd(fscal,dy12);
 939             tz               = _mm_mul_pd(fscal,dz12);
 940
 941             /* Update vectorial force */
 942             fix1             = _mm_add_pd(fix1,tx);
 943             fiy1             = _mm_add_pd(fiy1,ty);
 944             fiz1             = _mm_add_pd(fiz1,tz);
 945
 946             fjx2             = _mm_add_pd(fjx2,tx);
 947             fjy2             = _mm_add_pd(fjy2,ty);
 948             fjz2             = _mm_add_pd(fjz2,tz);
 949
 950             }
 951
 952             /**************************
 953              * CALCULATE INTERACTIONS *
 954              **************************/
 955
 956             if (gmx_mm_any_lt(rsq13,rcutoff2))
 957             {
 958
 959             r13              = _mm_mul_pd(rsq13,rinv13);
 960
 961             /* EWALD ELECTROSTATICS */
 962
 963             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 964             ewrt             = _mm_mul_pd(r13,ewtabscale);
 965             ewitab           = _mm_cvttpd_epi32(ewrt);
 966             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 967             ewitab           = _mm_slli_epi32(ewitab,2);
 968             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 969             ewtabD           = _mm_setzero_pd();
 970             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 971             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 972             ewtabFn          = _mm_setzero_pd();
 973             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 974             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 975             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 976             velec            = _mm_mul_pd(qq13,_mm_sub_pd(_mm_sub_pd(rinv13,sh_ewald),velec));
 977             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
 978
 979             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
 980
 981             /* Update potential sum for this i atom from the interaction with this j atom. */
 982             velec            = _mm_and_pd(velec,cutoff_mask);
 983             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
 984             velecsum         = _mm_add_pd(velecsum,velec);
 985
 986             fscal            = felec;
 987
 988             fscal            = _mm_and_pd(fscal,cutoff_mask);
 989
 990             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
 991
 992             /* Calculate temporary vectorial force */
 993             tx               = _mm_mul_pd(fscal,dx13);
 994             ty               = _mm_mul_pd(fscal,dy13);
 995             tz               = _mm_mul_pd(fscal,dz13);
 996
 997             /* Update vectorial force */
 998             fix1             = _mm_add_pd(fix1,tx);
 999             fiy1             = _mm_add_pd(fiy1,ty);
1000             fiz1             = _mm_add_pd(fiz1,tz);
1001
1002             fjx3             = _mm_add_pd(fjx3,tx);
1003             fjy3             = _mm_add_pd(fjy3,ty);
1004             fjz3             = _mm_add_pd(fjz3,tz);
1005
1006             }
1007
1008             /**************************
1009              * CALCULATE INTERACTIONS *
1010              **************************/
1011
1012             if (gmx_mm_any_lt(rsq21,rcutoff2))
1013             {
1014
1015             r21              = _mm_mul_pd(rsq21,rinv21);
1016
1017             /* EWALD ELECTROSTATICS */
1018
1019             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1020             ewrt             = _mm_mul_pd(r21,ewtabscale);
1021             ewitab           = _mm_cvttpd_epi32(ewrt);
1022             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1023             ewitab           = _mm_slli_epi32(ewitab,2);
1024             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1025             ewtabD           = _mm_setzero_pd();
1026             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1027             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1028             ewtabFn          = _mm_setzero_pd();
1029             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1030             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1031             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1032             velec            = _mm_mul_pd(qq21,_mm_sub_pd(_mm_sub_pd(rinv21,sh_ewald),velec));
1033             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1034
1035             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1036
1037             /* Update potential sum for this i atom from the interaction with this j atom. */
1038             velec            = _mm_and_pd(velec,cutoff_mask);
1039             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1040             velecsum         = _mm_add_pd(velecsum,velec);
1041
1042             fscal            = felec;
1043
1044             fscal            = _mm_and_pd(fscal,cutoff_mask);
1045
1046             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1047
1048             /* Calculate temporary vectorial force */
1049             tx               = _mm_mul_pd(fscal,dx21);
1050             ty               = _mm_mul_pd(fscal,dy21);
1051             tz               = _mm_mul_pd(fscal,dz21);
1052
1053             /* Update vectorial force */
1054             fix2             = _mm_add_pd(fix2,tx);
1055             fiy2             = _mm_add_pd(fiy2,ty);
1056             fiz2             = _mm_add_pd(fiz2,tz);
1057
1058             fjx1             = _mm_add_pd(fjx1,tx);
1059             fjy1             = _mm_add_pd(fjy1,ty);
1060             fjz1             = _mm_add_pd(fjz1,tz);
1061
1062             }
1063
1064             /**************************
1065              * CALCULATE INTERACTIONS *
1066              **************************/
1067
1068             if (gmx_mm_any_lt(rsq22,rcutoff2))
1069             {
1070
1071             r22              = _mm_mul_pd(rsq22,rinv22);
1072
1073             /* EWALD ELECTROSTATICS */
1074
1075             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1076             ewrt             = _mm_mul_pd(r22,ewtabscale);
1077             ewitab           = _mm_cvttpd_epi32(ewrt);
1078             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1079             ewitab           = _mm_slli_epi32(ewitab,2);
1080             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1081             ewtabD           = _mm_setzero_pd();
1082             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1083             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1084             ewtabFn          = _mm_setzero_pd();
1085             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1086             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1087             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1088             velec            = _mm_mul_pd(qq22,_mm_sub_pd(_mm_sub_pd(rinv22,sh_ewald),velec));
1089             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1090
1091             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1092
1093             /* Update potential sum for this i atom from the interaction with this j atom. */
1094             velec            = _mm_and_pd(velec,cutoff_mask);
1095             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1096             velecsum         = _mm_add_pd(velecsum,velec);
1097
1098             fscal            = felec;
1099
1100             fscal            = _mm_and_pd(fscal,cutoff_mask);
1101
1102             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1103
1104             /* Calculate temporary vectorial force */
1105             tx               = _mm_mul_pd(fscal,dx22);
1106             ty               = _mm_mul_pd(fscal,dy22);
1107             tz               = _mm_mul_pd(fscal,dz22);
1108
1109             /* Update vectorial force */
1110             fix2             = _mm_add_pd(fix2,tx);
1111             fiy2             = _mm_add_pd(fiy2,ty);
1112             fiz2             = _mm_add_pd(fiz2,tz);
1113
1114             fjx2             = _mm_add_pd(fjx2,tx);
1115             fjy2             = _mm_add_pd(fjy2,ty);
1116             fjz2             = _mm_add_pd(fjz2,tz);
1117
1118             }
1119
1120             /**************************
1121              * CALCULATE INTERACTIONS *
1122              **************************/
1123
1124             if (gmx_mm_any_lt(rsq23,rcutoff2))
1125             {
1126
1127             r23              = _mm_mul_pd(rsq23,rinv23);
1128
1129             /* EWALD ELECTROSTATICS */
1130
1131             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1132             ewrt             = _mm_mul_pd(r23,ewtabscale);
1133             ewitab           = _mm_cvttpd_epi32(ewrt);
1134             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1135             ewitab           = _mm_slli_epi32(ewitab,2);
1136             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1137             ewtabD           = _mm_setzero_pd();
1138             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1139             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1140             ewtabFn          = _mm_setzero_pd();
1141             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1142             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1143             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1144             velec            = _mm_mul_pd(qq23,_mm_sub_pd(_mm_sub_pd(rinv23,sh_ewald),velec));
1145             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1146
1147             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1148
1149             /* Update potential sum for this i atom from the interaction with this j atom. */
1150             velec            = _mm_and_pd(velec,cutoff_mask);
1151             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1152             velecsum         = _mm_add_pd(velecsum,velec);
1153
1154             fscal            = felec;
1155
1156             fscal            = _mm_and_pd(fscal,cutoff_mask);
1157
1158             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1159
1160             /* Calculate temporary vectorial force */
1161             tx               = _mm_mul_pd(fscal,dx23);
1162             ty               = _mm_mul_pd(fscal,dy23);
1163             tz               = _mm_mul_pd(fscal,dz23);
1164
1165             /* Update vectorial force */
1166             fix2             = _mm_add_pd(fix2,tx);
1167             fiy2             = _mm_add_pd(fiy2,ty);
1168             fiz2             = _mm_add_pd(fiz2,tz);
1169
1170             fjx3             = _mm_add_pd(fjx3,tx);
1171             fjy3             = _mm_add_pd(fjy3,ty);
1172             fjz3             = _mm_add_pd(fjz3,tz);
1173
1174             }
1175
1176             /**************************
1177              * CALCULATE INTERACTIONS *
1178              **************************/
1179
1180             if (gmx_mm_any_lt(rsq31,rcutoff2))
1181             {
1182
1183             r31              = _mm_mul_pd(rsq31,rinv31);
1184
1185             /* EWALD ELECTROSTATICS */
1186
1187             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1188             ewrt             = _mm_mul_pd(r31,ewtabscale);
1189             ewitab           = _mm_cvttpd_epi32(ewrt);
1190             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1191             ewitab           = _mm_slli_epi32(ewitab,2);
1192             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1193             ewtabD           = _mm_setzero_pd();
1194             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1195             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1196             ewtabFn          = _mm_setzero_pd();
1197             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1198             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1199             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1200             velec            = _mm_mul_pd(qq31,_mm_sub_pd(_mm_sub_pd(rinv31,sh_ewald),velec));
1201             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1202
1203             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1204
1205             /* Update potential sum for this i atom from the interaction with this j atom. */
1206             velec            = _mm_and_pd(velec,cutoff_mask);
1207             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1208             velecsum         = _mm_add_pd(velecsum,velec);
1209
1210             fscal            = felec;
1211
1212             fscal            = _mm_and_pd(fscal,cutoff_mask);
1213
1214             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1215
1216             /* Calculate temporary vectorial force */
1217             tx               = _mm_mul_pd(fscal,dx31);
1218             ty               = _mm_mul_pd(fscal,dy31);
1219             tz               = _mm_mul_pd(fscal,dz31);
1220
1221             /* Update vectorial force */
1222             fix3             = _mm_add_pd(fix3,tx);
1223             fiy3             = _mm_add_pd(fiy3,ty);
1224             fiz3             = _mm_add_pd(fiz3,tz);
1225
1226             fjx1             = _mm_add_pd(fjx1,tx);
1227             fjy1             = _mm_add_pd(fjy1,ty);
1228             fjz1             = _mm_add_pd(fjz1,tz);
1229
1230             }
1231
1232             /**************************
1233              * CALCULATE INTERACTIONS *
1234              **************************/
1235
1236             if (gmx_mm_any_lt(rsq32,rcutoff2))
1237             {
1238
1239             r32              = _mm_mul_pd(rsq32,rinv32);
1240
1241             /* EWALD ELECTROSTATICS */
1242
1243             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1244             ewrt             = _mm_mul_pd(r32,ewtabscale);
1245             ewitab           = _mm_cvttpd_epi32(ewrt);
1246             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1247             ewitab           = _mm_slli_epi32(ewitab,2);
1248             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1249             ewtabD           = _mm_setzero_pd();
1250             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1251             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1252             ewtabFn          = _mm_setzero_pd();
1253             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1254             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1255             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1256             velec            = _mm_mul_pd(qq32,_mm_sub_pd(_mm_sub_pd(rinv32,sh_ewald),velec));
1257             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1258
1259             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1260
1261             /* Update potential sum for this i atom from the interaction with this j atom. */
1262             velec            = _mm_and_pd(velec,cutoff_mask);
1263             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1264             velecsum         = _mm_add_pd(velecsum,velec);
1265
1266             fscal            = felec;
1267
1268             fscal            = _mm_and_pd(fscal,cutoff_mask);
1269
1270             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1271
1272             /* Calculate temporary vectorial force */
1273             tx               = _mm_mul_pd(fscal,dx32);
1274             ty               = _mm_mul_pd(fscal,dy32);
1275             tz               = _mm_mul_pd(fscal,dz32);
1276
1277             /* Update vectorial force */
1278             fix3             = _mm_add_pd(fix3,tx);
1279             fiy3             = _mm_add_pd(fiy3,ty);
1280             fiz3             = _mm_add_pd(fiz3,tz);
1281
1282             fjx2             = _mm_add_pd(fjx2,tx);
1283             fjy2             = _mm_add_pd(fjy2,ty);
1284             fjz2             = _mm_add_pd(fjz2,tz);
1285
1286             }
1287
1288             /**************************
1289              * CALCULATE INTERACTIONS *
1290              **************************/
1291
1292             if (gmx_mm_any_lt(rsq33,rcutoff2))
1293             {
1294
1295             r33              = _mm_mul_pd(rsq33,rinv33);
1296
1297             /* EWALD ELECTROSTATICS */
1298
1299             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300             ewrt             = _mm_mul_pd(r33,ewtabscale);
1301             ewitab           = _mm_cvttpd_epi32(ewrt);
1302             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1303             ewitab           = _mm_slli_epi32(ewitab,2);
1304             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1305             ewtabD           = _mm_setzero_pd();
1306             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1307             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1308             ewtabFn          = _mm_setzero_pd();
1309             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1310             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1311             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1312             velec            = _mm_mul_pd(qq33,_mm_sub_pd(_mm_sub_pd(rinv33,sh_ewald),velec));
1313             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1314
1315             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1316
1317             /* Update potential sum for this i atom from the interaction with this j atom. */
1318             velec            = _mm_and_pd(velec,cutoff_mask);
1319             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1320             velecsum         = _mm_add_pd(velecsum,velec);
1321
1322             fscal            = felec;
1323
1324             fscal            = _mm_and_pd(fscal,cutoff_mask);
1325
1326             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1327
1328             /* Calculate temporary vectorial force */
1329             tx               = _mm_mul_pd(fscal,dx33);
1330             ty               = _mm_mul_pd(fscal,dy33);
1331             tz               = _mm_mul_pd(fscal,dz33);
1332
1333             /* Update vectorial force */
1334             fix3             = _mm_add_pd(fix3,tx);
1335             fiy3             = _mm_add_pd(fiy3,ty);
1336             fiz3             = _mm_add_pd(fiz3,tz);
1337
1338             fjx3             = _mm_add_pd(fjx3,tx);
1339             fjy3             = _mm_add_pd(fjy3,ty);
1340             fjz3             = _mm_add_pd(fjz3,tz);
1341
1342             }
1343
1344             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1345
1346             /* Inner loop uses 414 flops */
1347         }
1348
1349         /* End of innermost loop */
1350
1351         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1352                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
1353
1354         ggid                        = gid[iidx];
1355         /* Update potential energies */
1356         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1357
1358         /* Increment number of inner iterations */
1359         inneriter                  += j_index_end - j_index_start;
1360
1361         /* Outer loop uses 19 flops */
1362     }
1363
1364     /* Increment number of outer iterations */
1365     outeriter        += nri;
1366
1367     /* Update outer/inner flops */
1368
1369     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_VF,outeriter*19 + inneriter*414);
1370 }
1371 /*
1372  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse4_1_double
1373  * Electrostatics interaction: Ewald
1374  * VdW interaction:            None
1375  * Geometry:                   Water4-Water4
1376  * Calculate force/pot:        Force
1377  */
1378 void
1379 nb_kernel_ElecEwSh_VdwNone_GeomW4W4_F_sse4_1_double
1380                     (t_nblist                    * gmx_restrict       nlist,
1381                      rvec                        * gmx_restrict          xx,
1382                      rvec                        * gmx_restrict          ff,
1383                      t_forcerec                  * gmx_restrict          fr,
1384                      t_mdatoms                   * gmx_restrict     mdatoms,
1385                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1386                      t_nrnb                      * gmx_restrict        nrnb)
1387 {
1388     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1389      * just 0 for non-waters.
1390      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1391      * jnr indices corresponding to data put in the four positions in the SIMD register.
1392      */
1393     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1394     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1395     int              jnrA,jnrB;
1396     int              j_coord_offsetA,j_coord_offsetB;
1397     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1398     real             rcutoff_scalar;
1399     real             *shiftvec,*fshift,*x,*f;
1400     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1401     int              vdwioffset1;
1402     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1403     int              vdwioffset2;
1404     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1405     int              vdwioffset3;
1406     __m128d          ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1407     int              vdwjidx1A,vdwjidx1B;
1408     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1409     int              vdwjidx2A,vdwjidx2B;
1410     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1411     int              vdwjidx3A,vdwjidx3B;
1412     __m128d          jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1413     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1414     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1415     __m128d          dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1416     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1417     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1418     __m128d          dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1419     __m128d          dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1420     __m128d          dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1421     __m128d          dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1422     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1423     real             *charge;
1424     __m128i          ewitab;
1425     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1426     real             *ewtab;
1427     __m128d          dummy_mask,cutoff_mask;
1428     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1429     __m128d          one     = _mm_set1_pd(1.0);
1430     __m128d          two     = _mm_set1_pd(2.0);
1431     x                = xx[0];
1432     f                = ff[0];
1433
1434     nri              = nlist->nri;
1435     iinr             = nlist->iinr;
1436     jindex           = nlist->jindex;
1437     jjnr             = nlist->jjnr;
1438     shiftidx         = nlist->shift;
1439     gid              = nlist->gid;
1440     shiftvec         = fr->shift_vec[0];
1441     fshift           = fr->fshift[0];
1442     facel            = _mm_set1_pd(fr->epsfac);
1443     charge           = mdatoms->chargeA;
1444
1445     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1446     ewtab            = fr->ic->tabq_coul_F;
1447     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1448     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1449
1450     /* Setup water-specific parameters */
1451     inr              = nlist->iinr[0];
1452     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1453     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1454     iq3              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1455
1456     jq1              = _mm_set1_pd(charge[inr+1]);
1457     jq2              = _mm_set1_pd(charge[inr+2]);
1458     jq3              = _mm_set1_pd(charge[inr+3]);
1459     qq11             = _mm_mul_pd(iq1,jq1);
1460     qq12             = _mm_mul_pd(iq1,jq2);
1461     qq13             = _mm_mul_pd(iq1,jq3);
1462     qq21             = _mm_mul_pd(iq2,jq1);
1463     qq22             = _mm_mul_pd(iq2,jq2);
1464     qq23             = _mm_mul_pd(iq2,jq3);
1465     qq31             = _mm_mul_pd(iq3,jq1);
1466     qq32             = _mm_mul_pd(iq3,jq2);
1467     qq33             = _mm_mul_pd(iq3,jq3);
1468
1469     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1470     rcutoff_scalar   = fr->rcoulomb;
1471     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1472     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1473
1474     /* Avoid stupid compiler warnings */
1475     jnrA = jnrB = 0;
1476     j_coord_offsetA = 0;
1477     j_coord_offsetB = 0;
1478
1479     outeriter        = 0;
1480     inneriter        = 0;
1481
1482     /* Start outer loop over neighborlists */
1483     for(iidx=0; iidx<nri; iidx++)
1484     {
1485         /* Load shift vector for this list */
1486         i_shift_offset   = DIM*shiftidx[iidx];
1487
1488         /* Load limits for loop over neighbors */
1489         j_index_start    = jindex[iidx];
1490         j_index_end      = jindex[iidx+1];
1491
1492         /* Get outer coordinate index */
1493         inr              = iinr[iidx];
1494         i_coord_offset   = DIM*inr;
1495
1496         /* Load i particle coords and add shift vector */
1497         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset+DIM,
1498                                                  &ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1499
1500         fix1             = _mm_setzero_pd();
1501         fiy1             = _mm_setzero_pd();
1502         fiz1             = _mm_setzero_pd();
1503         fix2             = _mm_setzero_pd();
1504         fiy2             = _mm_setzero_pd();
1505         fiz2             = _mm_setzero_pd();
1506         fix3             = _mm_setzero_pd();
1507         fiy3             = _mm_setzero_pd();
1508         fiz3             = _mm_setzero_pd();
1509
1510         /* Start inner kernel loop */
1511         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1512         {
1513
1514             /* Get j neighbor index, and coordinate index */
1515             jnrA             = jjnr[jidx];
1516             jnrB             = jjnr[jidx+1];
1517             j_coord_offsetA  = DIM*jnrA;
1518             j_coord_offsetB  = DIM*jnrB;
1519
1520             /* load j atom coordinates */
1521             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA+DIM,x+j_coord_offsetB+DIM,
1522                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1523
1524             /* Calculate displacement vector */
1525             dx11             = _mm_sub_pd(ix1,jx1);
1526             dy11             = _mm_sub_pd(iy1,jy1);
1527             dz11             = _mm_sub_pd(iz1,jz1);
1528             dx12             = _mm_sub_pd(ix1,jx2);
1529             dy12             = _mm_sub_pd(iy1,jy2);
1530             dz12             = _mm_sub_pd(iz1,jz2);
1531             dx13             = _mm_sub_pd(ix1,jx3);
1532             dy13             = _mm_sub_pd(iy1,jy3);
1533             dz13             = _mm_sub_pd(iz1,jz3);
1534             dx21             = _mm_sub_pd(ix2,jx1);
1535             dy21             = _mm_sub_pd(iy2,jy1);
1536             dz21             = _mm_sub_pd(iz2,jz1);
1537             dx22             = _mm_sub_pd(ix2,jx2);
1538             dy22             = _mm_sub_pd(iy2,jy2);
1539             dz22             = _mm_sub_pd(iz2,jz2);
1540             dx23             = _mm_sub_pd(ix2,jx3);
1541             dy23             = _mm_sub_pd(iy2,jy3);
1542             dz23             = _mm_sub_pd(iz2,jz3);
1543             dx31             = _mm_sub_pd(ix3,jx1);
1544             dy31             = _mm_sub_pd(iy3,jy1);
1545             dz31             = _mm_sub_pd(iz3,jz1);
1546             dx32             = _mm_sub_pd(ix3,jx2);
1547             dy32             = _mm_sub_pd(iy3,jy2);
1548             dz32             = _mm_sub_pd(iz3,jz2);
1549             dx33             = _mm_sub_pd(ix3,jx3);
1550             dy33             = _mm_sub_pd(iy3,jy3);
1551             dz33             = _mm_sub_pd(iz3,jz3);
1552
1553             /* Calculate squared distance and things based on it */
1554             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1555             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1556             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1557             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1558             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1559             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1560             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1561             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1562             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1563
1564             rinv11           = gmx_mm_invsqrt_pd(rsq11);
1565             rinv12           = gmx_mm_invsqrt_pd(rsq12);
1566             rinv13           = gmx_mm_invsqrt_pd(rsq13);
1567             rinv21           = gmx_mm_invsqrt_pd(rsq21);
1568             rinv22           = gmx_mm_invsqrt_pd(rsq22);
1569             rinv23           = gmx_mm_invsqrt_pd(rsq23);
1570             rinv31           = gmx_mm_invsqrt_pd(rsq31);
1571             rinv32           = gmx_mm_invsqrt_pd(rsq32);
1572             rinv33           = gmx_mm_invsqrt_pd(rsq33);
1573
1574             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1575             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1576             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
1577             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1578             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1579             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
1580             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
1581             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
1582             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
1583
1584             fjx1             = _mm_setzero_pd();
1585             fjy1             = _mm_setzero_pd();
1586             fjz1             = _mm_setzero_pd();
1587             fjx2             = _mm_setzero_pd();
1588             fjy2             = _mm_setzero_pd();
1589             fjz2             = _mm_setzero_pd();
1590             fjx3             = _mm_setzero_pd();
1591             fjy3             = _mm_setzero_pd();
1592             fjz3             = _mm_setzero_pd();
1593
1594             /**************************
1595              * CALCULATE INTERACTIONS *
1596              **************************/
1597
1598             if (gmx_mm_any_lt(rsq11,rcutoff2))
1599             {
1600
1601             r11              = _mm_mul_pd(rsq11,rinv11);
1602
1603             /* EWALD ELECTROSTATICS */
1604
1605             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1606             ewrt             = _mm_mul_pd(r11,ewtabscale);
1607             ewitab           = _mm_cvttpd_epi32(ewrt);
1608             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1609             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1610                                          &ewtabF,&ewtabFn);
1611             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1612             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1613
1614             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1615
1616             fscal            = felec;
1617
1618             fscal            = _mm_and_pd(fscal,cutoff_mask);
1619
1620             /* Calculate temporary vectorial force */
1621             tx               = _mm_mul_pd(fscal,dx11);
1622             ty               = _mm_mul_pd(fscal,dy11);
1623             tz               = _mm_mul_pd(fscal,dz11);
1624
1625             /* Update vectorial force */
1626             fix1             = _mm_add_pd(fix1,tx);
1627             fiy1             = _mm_add_pd(fiy1,ty);
1628             fiz1             = _mm_add_pd(fiz1,tz);
1629
1630             fjx1             = _mm_add_pd(fjx1,tx);
1631             fjy1             = _mm_add_pd(fjy1,ty);
1632             fjz1             = _mm_add_pd(fjz1,tz);
1633
1634             }
1635
1636             /**************************
1637              * CALCULATE INTERACTIONS *
1638              **************************/
1639
1640             if (gmx_mm_any_lt(rsq12,rcutoff2))
1641             {
1642
1643             r12              = _mm_mul_pd(rsq12,rinv12);
1644
1645             /* EWALD ELECTROSTATICS */
1646
1647             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1648             ewrt             = _mm_mul_pd(r12,ewtabscale);
1649             ewitab           = _mm_cvttpd_epi32(ewrt);
1650             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1651             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1652                                          &ewtabF,&ewtabFn);
1653             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1654             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1655
1656             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1657
1658             fscal            = felec;
1659
1660             fscal            = _mm_and_pd(fscal,cutoff_mask);
1661
1662             /* Calculate temporary vectorial force */
1663             tx               = _mm_mul_pd(fscal,dx12);
1664             ty               = _mm_mul_pd(fscal,dy12);
1665             tz               = _mm_mul_pd(fscal,dz12);
1666
1667             /* Update vectorial force */
1668             fix1             = _mm_add_pd(fix1,tx);
1669             fiy1             = _mm_add_pd(fiy1,ty);
1670             fiz1             = _mm_add_pd(fiz1,tz);
1671
1672             fjx2             = _mm_add_pd(fjx2,tx);
1673             fjy2             = _mm_add_pd(fjy2,ty);
1674             fjz2             = _mm_add_pd(fjz2,tz);
1675
1676             }
1677
1678             /**************************
1679              * CALCULATE INTERACTIONS *
1680              **************************/
1681
1682             if (gmx_mm_any_lt(rsq13,rcutoff2))
1683             {
1684
1685             r13              = _mm_mul_pd(rsq13,rinv13);
1686
1687             /* EWALD ELECTROSTATICS */
1688
1689             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1690             ewrt             = _mm_mul_pd(r13,ewtabscale);
1691             ewitab           = _mm_cvttpd_epi32(ewrt);
1692             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1693             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1694                                          &ewtabF,&ewtabFn);
1695             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1696             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
1697
1698             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
1699
1700             fscal            = felec;
1701
1702             fscal            = _mm_and_pd(fscal,cutoff_mask);
1703
1704             /* Calculate temporary vectorial force */
1705             tx               = _mm_mul_pd(fscal,dx13);
1706             ty               = _mm_mul_pd(fscal,dy13);
1707             tz               = _mm_mul_pd(fscal,dz13);
1708
1709             /* Update vectorial force */
1710             fix1             = _mm_add_pd(fix1,tx);
1711             fiy1             = _mm_add_pd(fiy1,ty);
1712             fiz1             = _mm_add_pd(fiz1,tz);
1713
1714             fjx3             = _mm_add_pd(fjx3,tx);
1715             fjy3             = _mm_add_pd(fjy3,ty);
1716             fjz3             = _mm_add_pd(fjz3,tz);
1717
1718             }
1719
1720             /**************************
1721              * CALCULATE INTERACTIONS *
1722              **************************/
1723
1724             if (gmx_mm_any_lt(rsq21,rcutoff2))
1725             {
1726
1727             r21              = _mm_mul_pd(rsq21,rinv21);
1728
1729             /* EWALD ELECTROSTATICS */
1730
1731             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1732             ewrt             = _mm_mul_pd(r21,ewtabscale);
1733             ewitab           = _mm_cvttpd_epi32(ewrt);
1734             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1735             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1736                                          &ewtabF,&ewtabFn);
1737             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1738             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1739
1740             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1741
1742             fscal            = felec;
1743
1744             fscal            = _mm_and_pd(fscal,cutoff_mask);
1745
1746             /* Calculate temporary vectorial force */
1747             tx               = _mm_mul_pd(fscal,dx21);
1748             ty               = _mm_mul_pd(fscal,dy21);
1749             tz               = _mm_mul_pd(fscal,dz21);
1750
1751             /* Update vectorial force */
1752             fix2             = _mm_add_pd(fix2,tx);
1753             fiy2             = _mm_add_pd(fiy2,ty);
1754             fiz2             = _mm_add_pd(fiz2,tz);
1755
1756             fjx1             = _mm_add_pd(fjx1,tx);
1757             fjy1             = _mm_add_pd(fjy1,ty);
1758             fjz1             = _mm_add_pd(fjz1,tz);
1759
1760             }
1761
1762             /**************************
1763              * CALCULATE INTERACTIONS *
1764              **************************/
1765
1766             if (gmx_mm_any_lt(rsq22,rcutoff2))
1767             {
1768
1769             r22              = _mm_mul_pd(rsq22,rinv22);
1770
1771             /* EWALD ELECTROSTATICS */
1772
1773             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1774             ewrt             = _mm_mul_pd(r22,ewtabscale);
1775             ewitab           = _mm_cvttpd_epi32(ewrt);
1776             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1777             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1778                                          &ewtabF,&ewtabFn);
1779             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1780             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1781
1782             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1783
1784             fscal            = felec;
1785
1786             fscal            = _mm_and_pd(fscal,cutoff_mask);
1787
1788             /* Calculate temporary vectorial force */
1789             tx               = _mm_mul_pd(fscal,dx22);
1790             ty               = _mm_mul_pd(fscal,dy22);
1791             tz               = _mm_mul_pd(fscal,dz22);
1792
1793             /* Update vectorial force */
1794             fix2             = _mm_add_pd(fix2,tx);
1795             fiy2             = _mm_add_pd(fiy2,ty);
1796             fiz2             = _mm_add_pd(fiz2,tz);
1797
1798             fjx2             = _mm_add_pd(fjx2,tx);
1799             fjy2             = _mm_add_pd(fjy2,ty);
1800             fjz2             = _mm_add_pd(fjz2,tz);
1801
1802             }
1803
1804             /**************************
1805              * CALCULATE INTERACTIONS *
1806              **************************/
1807
1808             if (gmx_mm_any_lt(rsq23,rcutoff2))
1809             {
1810
1811             r23              = _mm_mul_pd(rsq23,rinv23);
1812
1813             /* EWALD ELECTROSTATICS */
1814
1815             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1816             ewrt             = _mm_mul_pd(r23,ewtabscale);
1817             ewitab           = _mm_cvttpd_epi32(ewrt);
1818             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1819             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1820                                          &ewtabF,&ewtabFn);
1821             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1822             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
1823
1824             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
1825
1826             fscal            = felec;
1827
1828             fscal            = _mm_and_pd(fscal,cutoff_mask);
1829
1830             /* Calculate temporary vectorial force */
1831             tx               = _mm_mul_pd(fscal,dx23);
1832             ty               = _mm_mul_pd(fscal,dy23);
1833             tz               = _mm_mul_pd(fscal,dz23);
1834
1835             /* Update vectorial force */
1836             fix2             = _mm_add_pd(fix2,tx);
1837             fiy2             = _mm_add_pd(fiy2,ty);
1838             fiz2             = _mm_add_pd(fiz2,tz);
1839
1840             fjx3             = _mm_add_pd(fjx3,tx);
1841             fjy3             = _mm_add_pd(fjy3,ty);
1842             fjz3             = _mm_add_pd(fjz3,tz);
1843
1844             }
1845
1846             /**************************
1847              * CALCULATE INTERACTIONS *
1848              **************************/
1849
1850             if (gmx_mm_any_lt(rsq31,rcutoff2))
1851             {
1852
1853             r31              = _mm_mul_pd(rsq31,rinv31);
1854
1855             /* EWALD ELECTROSTATICS */
1856
1857             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1858             ewrt             = _mm_mul_pd(r31,ewtabscale);
1859             ewitab           = _mm_cvttpd_epi32(ewrt);
1860             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1861             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1862                                          &ewtabF,&ewtabFn);
1863             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1864             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
1865
1866             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
1867
1868             fscal            = felec;
1869
1870             fscal            = _mm_and_pd(fscal,cutoff_mask);
1871
1872             /* Calculate temporary vectorial force */
1873             tx               = _mm_mul_pd(fscal,dx31);
1874             ty               = _mm_mul_pd(fscal,dy31);
1875             tz               = _mm_mul_pd(fscal,dz31);
1876
1877             /* Update vectorial force */
1878             fix3             = _mm_add_pd(fix3,tx);
1879             fiy3             = _mm_add_pd(fiy3,ty);
1880             fiz3             = _mm_add_pd(fiz3,tz);
1881
1882             fjx1             = _mm_add_pd(fjx1,tx);
1883             fjy1             = _mm_add_pd(fjy1,ty);
1884             fjz1             = _mm_add_pd(fjz1,tz);
1885
1886             }
1887
1888             /**************************
1889              * CALCULATE INTERACTIONS *
1890              **************************/
1891
1892             if (gmx_mm_any_lt(rsq32,rcutoff2))
1893             {
1894
1895             r32              = _mm_mul_pd(rsq32,rinv32);
1896
1897             /* EWALD ELECTROSTATICS */
1898
1899             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1900             ewrt             = _mm_mul_pd(r32,ewtabscale);
1901             ewitab           = _mm_cvttpd_epi32(ewrt);
1902             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1903             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1904                                          &ewtabF,&ewtabFn);
1905             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1906             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
1907
1908             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
1909
1910             fscal            = felec;
1911
1912             fscal            = _mm_and_pd(fscal,cutoff_mask);
1913
1914             /* Calculate temporary vectorial force */
1915             tx               = _mm_mul_pd(fscal,dx32);
1916             ty               = _mm_mul_pd(fscal,dy32);
1917             tz               = _mm_mul_pd(fscal,dz32);
1918
1919             /* Update vectorial force */
1920             fix3             = _mm_add_pd(fix3,tx);
1921             fiy3             = _mm_add_pd(fiy3,ty);
1922             fiz3             = _mm_add_pd(fiz3,tz);
1923
1924             fjx2             = _mm_add_pd(fjx2,tx);
1925             fjy2             = _mm_add_pd(fjy2,ty);
1926             fjz2             = _mm_add_pd(fjz2,tz);
1927
1928             }
1929
1930             /**************************
1931              * CALCULATE INTERACTIONS *
1932              **************************/
1933
1934             if (gmx_mm_any_lt(rsq33,rcutoff2))
1935             {
1936
1937             r33              = _mm_mul_pd(rsq33,rinv33);
1938
1939             /* EWALD ELECTROSTATICS */
1940
1941             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1942             ewrt             = _mm_mul_pd(r33,ewtabscale);
1943             ewitab           = _mm_cvttpd_epi32(ewrt);
1944             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1945             gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1946                                          &ewtabF,&ewtabFn);
1947             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1948             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
1949
1950             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
1951
1952             fscal            = felec;
1953
1954             fscal            = _mm_and_pd(fscal,cutoff_mask);
1955
1956             /* Calculate temporary vectorial force */
1957             tx               = _mm_mul_pd(fscal,dx33);
1958             ty               = _mm_mul_pd(fscal,dy33);
1959             tz               = _mm_mul_pd(fscal,dz33);
1960
1961             /* Update vectorial force */
1962             fix3             = _mm_add_pd(fix3,tx);
1963             fiy3             = _mm_add_pd(fiy3,ty);
1964             fiz3             = _mm_add_pd(fiz3,tz);
1965
1966             fjx3             = _mm_add_pd(fjx3,tx);
1967             fjy3             = _mm_add_pd(fjy3,ty);
1968             fjz3             = _mm_add_pd(fjz3,tz);
1969
1970             }
1971
1972             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA+DIM,f+j_coord_offsetB+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1973
1974             /* Inner loop uses 351 flops */
1975         }
1976
1977         if(jidx<j_index_end)
1978         {
1979
1980             jnrA             = jjnr[jidx];
1981             j_coord_offsetA  = DIM*jnrA;
1982
1983             /* load j atom coordinates */
1984             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA+DIM,
1985                                               &jx1,&jy1,&jz1,&jx2,&jy2,&jz2,&jx3,&jy3,&jz3);
1986
1987             /* Calculate displacement vector */
1988             dx11             = _mm_sub_pd(ix1,jx1);
1989             dy11             = _mm_sub_pd(iy1,jy1);
1990             dz11             = _mm_sub_pd(iz1,jz1);
1991             dx12             = _mm_sub_pd(ix1,jx2);
1992             dy12             = _mm_sub_pd(iy1,jy2);
1993             dz12             = _mm_sub_pd(iz1,jz2);
1994             dx13             = _mm_sub_pd(ix1,jx3);
1995             dy13             = _mm_sub_pd(iy1,jy3);
1996             dz13             = _mm_sub_pd(iz1,jz3);
1997             dx21             = _mm_sub_pd(ix2,jx1);
1998             dy21             = _mm_sub_pd(iy2,jy1);
1999             dz21             = _mm_sub_pd(iz2,jz1);
2000             dx22             = _mm_sub_pd(ix2,jx2);
2001             dy22             = _mm_sub_pd(iy2,jy2);
2002             dz22             = _mm_sub_pd(iz2,jz2);
2003             dx23             = _mm_sub_pd(ix2,jx3);
2004             dy23             = _mm_sub_pd(iy2,jy3);
2005             dz23             = _mm_sub_pd(iz2,jz3);
2006             dx31             = _mm_sub_pd(ix3,jx1);
2007             dy31             = _mm_sub_pd(iy3,jy1);
2008             dz31             = _mm_sub_pd(iz3,jz1);
2009             dx32             = _mm_sub_pd(ix3,jx2);
2010             dy32             = _mm_sub_pd(iy3,jy2);
2011             dz32             = _mm_sub_pd(iz3,jz2);
2012             dx33             = _mm_sub_pd(ix3,jx3);
2013             dy33             = _mm_sub_pd(iy3,jy3);
2014             dz33             = _mm_sub_pd(iz3,jz3);
2015
2016             /* Calculate squared distance and things based on it */
2017             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2018             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2019             rsq13            = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
2020             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2021             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2022             rsq23            = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
2023             rsq31            = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
2024             rsq32            = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
2025             rsq33            = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
2026
2027             rinv11           = gmx_mm_invsqrt_pd(rsq11);
2028             rinv12           = gmx_mm_invsqrt_pd(rsq12);
2029             rinv13           = gmx_mm_invsqrt_pd(rsq13);
2030             rinv21           = gmx_mm_invsqrt_pd(rsq21);
2031             rinv22           = gmx_mm_invsqrt_pd(rsq22);
2032             rinv23           = gmx_mm_invsqrt_pd(rsq23);
2033             rinv31           = gmx_mm_invsqrt_pd(rsq31);
2034             rinv32           = gmx_mm_invsqrt_pd(rsq32);
2035             rinv33           = gmx_mm_invsqrt_pd(rsq33);
2036
2037             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2038             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2039             rinvsq13         = _mm_mul_pd(rinv13,rinv13);
2040             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2041             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2042             rinvsq23         = _mm_mul_pd(rinv23,rinv23);
2043             rinvsq31         = _mm_mul_pd(rinv31,rinv31);
2044             rinvsq32         = _mm_mul_pd(rinv32,rinv32);
2045             rinvsq33         = _mm_mul_pd(rinv33,rinv33);
2046
2047             fjx1             = _mm_setzero_pd();
2048             fjy1             = _mm_setzero_pd();
2049             fjz1             = _mm_setzero_pd();
2050             fjx2             = _mm_setzero_pd();
2051             fjy2             = _mm_setzero_pd();
2052             fjz2             = _mm_setzero_pd();
2053             fjx3             = _mm_setzero_pd();
2054             fjy3             = _mm_setzero_pd();
2055             fjz3             = _mm_setzero_pd();
2056
2057             /**************************
2058              * CALCULATE INTERACTIONS *
2059              **************************/
2060
2061             if (gmx_mm_any_lt(rsq11,rcutoff2))
2062             {
2063
2064             r11              = _mm_mul_pd(rsq11,rinv11);
2065
2066             /* EWALD ELECTROSTATICS */
2067
2068             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2069             ewrt             = _mm_mul_pd(r11,ewtabscale);
2070             ewitab           = _mm_cvttpd_epi32(ewrt);
2071             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2072             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2073             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2074             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2075
2076             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2077
2078             fscal            = felec;
2079
2080             fscal            = _mm_and_pd(fscal,cutoff_mask);
2081
2082             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2083
2084             /* Calculate temporary vectorial force */
2085             tx               = _mm_mul_pd(fscal,dx11);
2086             ty               = _mm_mul_pd(fscal,dy11);
2087             tz               = _mm_mul_pd(fscal,dz11);
2088
2089             /* Update vectorial force */
2090             fix1             = _mm_add_pd(fix1,tx);
2091             fiy1             = _mm_add_pd(fiy1,ty);
2092             fiz1             = _mm_add_pd(fiz1,tz);
2093
2094             fjx1             = _mm_add_pd(fjx1,tx);
2095             fjy1             = _mm_add_pd(fjy1,ty);
2096             fjz1             = _mm_add_pd(fjz1,tz);
2097
2098             }
2099
2100             /**************************
2101              * CALCULATE INTERACTIONS *
2102              **************************/
2103
2104             if (gmx_mm_any_lt(rsq12,rcutoff2))
2105             {
2106
2107             r12              = _mm_mul_pd(rsq12,rinv12);
2108
2109             /* EWALD ELECTROSTATICS */
2110
2111             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2112             ewrt             = _mm_mul_pd(r12,ewtabscale);
2113             ewitab           = _mm_cvttpd_epi32(ewrt);
2114             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2115             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2116             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2117             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2118
2119             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2120
2121             fscal            = felec;
2122
2123             fscal            = _mm_and_pd(fscal,cutoff_mask);
2124
2125             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2126
2127             /* Calculate temporary vectorial force */
2128             tx               = _mm_mul_pd(fscal,dx12);
2129             ty               = _mm_mul_pd(fscal,dy12);
2130             tz               = _mm_mul_pd(fscal,dz12);
2131
2132             /* Update vectorial force */
2133             fix1             = _mm_add_pd(fix1,tx);
2134             fiy1             = _mm_add_pd(fiy1,ty);
2135             fiz1             = _mm_add_pd(fiz1,tz);
2136
2137             fjx2             = _mm_add_pd(fjx2,tx);
2138             fjy2             = _mm_add_pd(fjy2,ty);
2139             fjz2             = _mm_add_pd(fjz2,tz);
2140
2141             }
2142
2143             /**************************
2144              * CALCULATE INTERACTIONS *
2145              **************************/
2146
2147             if (gmx_mm_any_lt(rsq13,rcutoff2))
2148             {
2149
2150             r13              = _mm_mul_pd(rsq13,rinv13);
2151
2152             /* EWALD ELECTROSTATICS */
2153
2154             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2155             ewrt             = _mm_mul_pd(r13,ewtabscale);
2156             ewitab           = _mm_cvttpd_epi32(ewrt);
2157             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2158             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2159             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2160             felec            = _mm_mul_pd(_mm_mul_pd(qq13,rinv13),_mm_sub_pd(rinvsq13,felec));
2161
2162             cutoff_mask      = _mm_cmplt_pd(rsq13,rcutoff2);
2163
2164             fscal            = felec;
2165
2166             fscal            = _mm_and_pd(fscal,cutoff_mask);
2167
2168             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2169
2170             /* Calculate temporary vectorial force */
2171             tx               = _mm_mul_pd(fscal,dx13);
2172             ty               = _mm_mul_pd(fscal,dy13);
2173             tz               = _mm_mul_pd(fscal,dz13);
2174
2175             /* Update vectorial force */
2176             fix1             = _mm_add_pd(fix1,tx);
2177             fiy1             = _mm_add_pd(fiy1,ty);
2178             fiz1             = _mm_add_pd(fiz1,tz);
2179
2180             fjx3             = _mm_add_pd(fjx3,tx);
2181             fjy3             = _mm_add_pd(fjy3,ty);
2182             fjz3             = _mm_add_pd(fjz3,tz);
2183
2184             }
2185
2186             /**************************
2187              * CALCULATE INTERACTIONS *
2188              **************************/
2189
2190             if (gmx_mm_any_lt(rsq21,rcutoff2))
2191             {
2192
2193             r21              = _mm_mul_pd(rsq21,rinv21);
2194
2195             /* EWALD ELECTROSTATICS */
2196
2197             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2198             ewrt             = _mm_mul_pd(r21,ewtabscale);
2199             ewitab           = _mm_cvttpd_epi32(ewrt);
2200             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2201             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2202             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2203             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2204
2205             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2206
2207             fscal            = felec;
2208
2209             fscal            = _mm_and_pd(fscal,cutoff_mask);
2210
2211             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2212
2213             /* Calculate temporary vectorial force */
2214             tx               = _mm_mul_pd(fscal,dx21);
2215             ty               = _mm_mul_pd(fscal,dy21);
2216             tz               = _mm_mul_pd(fscal,dz21);
2217
2218             /* Update vectorial force */
2219             fix2             = _mm_add_pd(fix2,tx);
2220             fiy2             = _mm_add_pd(fiy2,ty);
2221             fiz2             = _mm_add_pd(fiz2,tz);
2222
2223             fjx1             = _mm_add_pd(fjx1,tx);
2224             fjy1             = _mm_add_pd(fjy1,ty);
2225             fjz1             = _mm_add_pd(fjz1,tz);
2226
2227             }
2228
2229             /**************************
2230              * CALCULATE INTERACTIONS *
2231              **************************/
2232
2233             if (gmx_mm_any_lt(rsq22,rcutoff2))
2234             {
2235
2236             r22              = _mm_mul_pd(rsq22,rinv22);
2237
2238             /* EWALD ELECTROSTATICS */
2239
2240             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2241             ewrt             = _mm_mul_pd(r22,ewtabscale);
2242             ewitab           = _mm_cvttpd_epi32(ewrt);
2243             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2244             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2245             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2246             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2247
2248             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2249
2250             fscal            = felec;
2251
2252             fscal            = _mm_and_pd(fscal,cutoff_mask);
2253
2254             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2255
2256             /* Calculate temporary vectorial force */
2257             tx               = _mm_mul_pd(fscal,dx22);
2258             ty               = _mm_mul_pd(fscal,dy22);
2259             tz               = _mm_mul_pd(fscal,dz22);
2260
2261             /* Update vectorial force */
2262             fix2             = _mm_add_pd(fix2,tx);
2263             fiy2             = _mm_add_pd(fiy2,ty);
2264             fiz2             = _mm_add_pd(fiz2,tz);
2265
2266             fjx2             = _mm_add_pd(fjx2,tx);
2267             fjy2             = _mm_add_pd(fjy2,ty);
2268             fjz2             = _mm_add_pd(fjz2,tz);
2269
2270             }
2271
2272             /**************************
2273              * CALCULATE INTERACTIONS *
2274              **************************/
2275
2276             if (gmx_mm_any_lt(rsq23,rcutoff2))
2277             {
2278
2279             r23              = _mm_mul_pd(rsq23,rinv23);
2280
2281             /* EWALD ELECTROSTATICS */
2282
2283             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2284             ewrt             = _mm_mul_pd(r23,ewtabscale);
2285             ewitab           = _mm_cvttpd_epi32(ewrt);
2286             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2287             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2288             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2289             felec            = _mm_mul_pd(_mm_mul_pd(qq23,rinv23),_mm_sub_pd(rinvsq23,felec));
2290
2291             cutoff_mask      = _mm_cmplt_pd(rsq23,rcutoff2);
2292
2293             fscal            = felec;
2294
2295             fscal            = _mm_and_pd(fscal,cutoff_mask);
2296
2297             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2298
2299             /* Calculate temporary vectorial force */
2300             tx               = _mm_mul_pd(fscal,dx23);
2301             ty               = _mm_mul_pd(fscal,dy23);
2302             tz               = _mm_mul_pd(fscal,dz23);
2303
2304             /* Update vectorial force */
2305             fix2             = _mm_add_pd(fix2,tx);
2306             fiy2             = _mm_add_pd(fiy2,ty);
2307             fiz2             = _mm_add_pd(fiz2,tz);
2308
2309             fjx3             = _mm_add_pd(fjx3,tx);
2310             fjy3             = _mm_add_pd(fjy3,ty);
2311             fjz3             = _mm_add_pd(fjz3,tz);
2312
2313             }
2314
2315             /**************************
2316              * CALCULATE INTERACTIONS *
2317              **************************/
2318
2319             if (gmx_mm_any_lt(rsq31,rcutoff2))
2320             {
2321
2322             r31              = _mm_mul_pd(rsq31,rinv31);
2323
2324             /* EWALD ELECTROSTATICS */
2325
2326             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2327             ewrt             = _mm_mul_pd(r31,ewtabscale);
2328             ewitab           = _mm_cvttpd_epi32(ewrt);
2329             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2330             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2331             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2332             felec            = _mm_mul_pd(_mm_mul_pd(qq31,rinv31),_mm_sub_pd(rinvsq31,felec));
2333
2334             cutoff_mask      = _mm_cmplt_pd(rsq31,rcutoff2);
2335
2336             fscal            = felec;
2337
2338             fscal            = _mm_and_pd(fscal,cutoff_mask);
2339
2340             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2341
2342             /* Calculate temporary vectorial force */
2343             tx               = _mm_mul_pd(fscal,dx31);
2344             ty               = _mm_mul_pd(fscal,dy31);
2345             tz               = _mm_mul_pd(fscal,dz31);
2346
2347             /* Update vectorial force */
2348             fix3             = _mm_add_pd(fix3,tx);
2349             fiy3             = _mm_add_pd(fiy3,ty);
2350             fiz3             = _mm_add_pd(fiz3,tz);
2351
2352             fjx1             = _mm_add_pd(fjx1,tx);
2353             fjy1             = _mm_add_pd(fjy1,ty);
2354             fjz1             = _mm_add_pd(fjz1,tz);
2355
2356             }
2357
2358             /**************************
2359              * CALCULATE INTERACTIONS *
2360              **************************/
2361
2362             if (gmx_mm_any_lt(rsq32,rcutoff2))
2363             {
2364
2365             r32              = _mm_mul_pd(rsq32,rinv32);
2366
2367             /* EWALD ELECTROSTATICS */
2368
2369             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2370             ewrt             = _mm_mul_pd(r32,ewtabscale);
2371             ewitab           = _mm_cvttpd_epi32(ewrt);
2372             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2373             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2374             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2375             felec            = _mm_mul_pd(_mm_mul_pd(qq32,rinv32),_mm_sub_pd(rinvsq32,felec));
2376
2377             cutoff_mask      = _mm_cmplt_pd(rsq32,rcutoff2);
2378
2379             fscal            = felec;
2380
2381             fscal            = _mm_and_pd(fscal,cutoff_mask);
2382
2383             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2384
2385             /* Calculate temporary vectorial force */
2386             tx               = _mm_mul_pd(fscal,dx32);
2387             ty               = _mm_mul_pd(fscal,dy32);
2388             tz               = _mm_mul_pd(fscal,dz32);
2389
2390             /* Update vectorial force */
2391             fix3             = _mm_add_pd(fix3,tx);
2392             fiy3             = _mm_add_pd(fiy3,ty);
2393             fiz3             = _mm_add_pd(fiz3,tz);
2394
2395             fjx2             = _mm_add_pd(fjx2,tx);
2396             fjy2             = _mm_add_pd(fjy2,ty);
2397             fjz2             = _mm_add_pd(fjz2,tz);
2398
2399             }
2400
2401             /**************************
2402              * CALCULATE INTERACTIONS *
2403              **************************/
2404
2405             if (gmx_mm_any_lt(rsq33,rcutoff2))
2406             {
2407
2408             r33              = _mm_mul_pd(rsq33,rinv33);
2409
2410             /* EWALD ELECTROSTATICS */
2411
2412             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2413             ewrt             = _mm_mul_pd(r33,ewtabscale);
2414             ewitab           = _mm_cvttpd_epi32(ewrt);
2415             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2416             gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
2417             felec            = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
2418             felec            = _mm_mul_pd(_mm_mul_pd(qq33,rinv33),_mm_sub_pd(rinvsq33,felec));
2419
2420             cutoff_mask      = _mm_cmplt_pd(rsq33,rcutoff2);
2421
2422             fscal            = felec;
2423
2424             fscal            = _mm_and_pd(fscal,cutoff_mask);
2425
2426             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2427
2428             /* Calculate temporary vectorial force */
2429             tx               = _mm_mul_pd(fscal,dx33);
2430             ty               = _mm_mul_pd(fscal,dy33);
2431             tz               = _mm_mul_pd(fscal,dz33);
2432
2433             /* Update vectorial force */
2434             fix3             = _mm_add_pd(fix3,tx);
2435             fiy3             = _mm_add_pd(fiy3,ty);
2436             fiz3             = _mm_add_pd(fiz3,tz);
2437
2438             fjx3             = _mm_add_pd(fjx3,tx);
2439             fjy3             = _mm_add_pd(fjy3,ty);
2440             fjz3             = _mm_add_pd(fjz3,tz);
2441
2442             }
2443
2444             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA+DIM,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2445
2446             /* Inner loop uses 351 flops */
2447         }
2448
2449         /* End of innermost loop */
2450
2451         gmx_mm_update_iforce_3atom_swizzle_pd(fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2452                                               f+i_coord_offset+DIM,fshift+i_shift_offset);
2453
2454         /* Increment number of inner iterations */
2455         inneriter                  += j_index_end - j_index_start;
2456
2457         /* Outer loop uses 18 flops */
2458     }
2459
2460     /* Increment number of outer iterations */
2461     outeriter        += nri;
2462
2463     /* Update outer/inner flops */
2464
2465     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W4W4_F,outeriter*18 + inneriter*351);
2466 }