src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_double/nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_sse4_1_double.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017,2018, 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/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_double.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_sse4_1_double
  51  * Electrostatics interaction: Ewald
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_VF_sse4_1_double
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB;
  74     int              j_coord_offsetA,j_coord_offsetB;
  75     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  76     real             rcutoff_scalar;
  77     real             *shiftvec,*fshift,*x,*f;
  78     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  79     int              vdwioffset0;
  80     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  81     int              vdwioffset1;
  82     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  83     int              vdwioffset2;
  84     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  85     int              vdwjidx0A,vdwjidx0B;
  86     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     int              vdwjidx1A,vdwjidx1B;
  88     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  89     int              vdwjidx2A,vdwjidx2B;
  90     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  91     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  92     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  93     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  94     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  95     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  96     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  97     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  98     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  99     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 100     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
 101     real             *charge;
 102     int              nvdwtype;
 103     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 104     int              *vdwtype;
 105     real             *vdwparam;
 106     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
 107     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
 108     __m128i          ewitab;
 109     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
 110     real             *ewtab;
 111     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 112     real             rswitch_scalar,d_scalar;
 113     __m128d          dummy_mask,cutoff_mask;
 114     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
 115     __m128d          one     = _mm_set1_pd(1.0);
 116     __m128d          two     = _mm_set1_pd(2.0);
 117     x                = xx[0];
 118     f                = ff[0];
 119
 120     nri              = nlist->nri;
 121     iinr             = nlist->iinr;
 122     jindex           = nlist->jindex;
 123     jjnr             = nlist->jjnr;
 124     shiftidx         = nlist->shift;
 125     gid              = nlist->gid;
 126     shiftvec         = fr->shift_vec[0];
 127     fshift           = fr->fshift[0];
 128     facel            = _mm_set1_pd(fr->ic->epsfac);
 129     charge           = mdatoms->chargeA;
 130     nvdwtype         = fr->ntype;
 131     vdwparam         = fr->nbfp;
 132     vdwtype          = mdatoms->typeA;
 133
 134     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
 135     ewtab            = fr->ic->tabq_coul_FDV0;
 136     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
 137     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
 138
 139     /* Setup water-specific parameters */
 140     inr              = nlist->iinr[0];
 141     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
 142     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
 143     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
 144     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 145
 146     jq0              = _mm_set1_pd(charge[inr+0]);
 147     jq1              = _mm_set1_pd(charge[inr+1]);
 148     jq2              = _mm_set1_pd(charge[inr+2]);
 149     vdwjidx0A        = 2*vdwtype[inr+0];
 150     qq00             = _mm_mul_pd(iq0,jq0);
 151     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
 152     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
 153     qq01             = _mm_mul_pd(iq0,jq1);
 154     qq02             = _mm_mul_pd(iq0,jq2);
 155     qq10             = _mm_mul_pd(iq1,jq0);
 156     qq11             = _mm_mul_pd(iq1,jq1);
 157     qq12             = _mm_mul_pd(iq1,jq2);
 158     qq20             = _mm_mul_pd(iq2,jq0);
 159     qq21             = _mm_mul_pd(iq2,jq1);
 160     qq22             = _mm_mul_pd(iq2,jq2);
 161
 162     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 163     rcutoff_scalar   = fr->ic->rcoulomb;
 164     rcutoff          = _mm_set1_pd(rcutoff_scalar);
 165     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
 166
 167     rswitch_scalar   = fr->ic->rcoulomb_switch;
 168     rswitch          = _mm_set1_pd(rswitch_scalar);
 169     /* Setup switch parameters */
 170     d_scalar         = rcutoff_scalar-rswitch_scalar;
 171     d                = _mm_set1_pd(d_scalar);
 172     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
 173     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 174     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 175     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
 176     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 177     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 178
 179     /* Avoid stupid compiler warnings */
 180     jnrA = jnrB = 0;
 181     j_coord_offsetA = 0;
 182     j_coord_offsetB = 0;
 183
 184     outeriter        = 0;
 185     inneriter        = 0;
 186
 187     /* Start outer loop over neighborlists */
 188     for(iidx=0; iidx<nri; iidx++)
 189     {
 190         /* Load shift vector for this list */
 191         i_shift_offset   = DIM*shiftidx[iidx];
 192
 193         /* Load limits for loop over neighbors */
 194         j_index_start    = jindex[iidx];
 195         j_index_end      = jindex[iidx+1];
 196
 197         /* Get outer coordinate index */
 198         inr              = iinr[iidx];
 199         i_coord_offset   = DIM*inr;
 200
 201         /* Load i particle coords and add shift vector */
 202         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
 203                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 204
 205         fix0             = _mm_setzero_pd();
 206         fiy0             = _mm_setzero_pd();
 207         fiz0             = _mm_setzero_pd();
 208         fix1             = _mm_setzero_pd();
 209         fiy1             = _mm_setzero_pd();
 210         fiz1             = _mm_setzero_pd();
 211         fix2             = _mm_setzero_pd();
 212         fiy2             = _mm_setzero_pd();
 213         fiz2             = _mm_setzero_pd();
 214
 215         /* Reset potential sums */
 216         velecsum         = _mm_setzero_pd();
 217         vvdwsum          = _mm_setzero_pd();
 218
 219         /* Start inner kernel loop */
 220         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
 221         {
 222
 223             /* Get j neighbor index, and coordinate index */
 224             jnrA             = jjnr[jidx];
 225             jnrB             = jjnr[jidx+1];
 226             j_coord_offsetA  = DIM*jnrA;
 227             j_coord_offsetB  = DIM*jnrB;
 228
 229             /* load j atom coordinates */
 230             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
 231                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_pd(ix0,jx0);
 235             dy00             = _mm_sub_pd(iy0,jy0);
 236             dz00             = _mm_sub_pd(iz0,jz0);
 237             dx01             = _mm_sub_pd(ix0,jx1);
 238             dy01             = _mm_sub_pd(iy0,jy1);
 239             dz01             = _mm_sub_pd(iz0,jz1);
 240             dx02             = _mm_sub_pd(ix0,jx2);
 241             dy02             = _mm_sub_pd(iy0,jy2);
 242             dz02             = _mm_sub_pd(iz0,jz2);
 243             dx10             = _mm_sub_pd(ix1,jx0);
 244             dy10             = _mm_sub_pd(iy1,jy0);
 245             dz10             = _mm_sub_pd(iz1,jz0);
 246             dx11             = _mm_sub_pd(ix1,jx1);
 247             dy11             = _mm_sub_pd(iy1,jy1);
 248             dz11             = _mm_sub_pd(iz1,jz1);
 249             dx12             = _mm_sub_pd(ix1,jx2);
 250             dy12             = _mm_sub_pd(iy1,jy2);
 251             dz12             = _mm_sub_pd(iz1,jz2);
 252             dx20             = _mm_sub_pd(ix2,jx0);
 253             dy20             = _mm_sub_pd(iy2,jy0);
 254             dz20             = _mm_sub_pd(iz2,jz0);
 255             dx21             = _mm_sub_pd(ix2,jx1);
 256             dy21             = _mm_sub_pd(iy2,jy1);
 257             dz21             = _mm_sub_pd(iz2,jz1);
 258             dx22             = _mm_sub_pd(ix2,jx2);
 259             dy22             = _mm_sub_pd(iy2,jy2);
 260             dz22             = _mm_sub_pd(iz2,jz2);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 264             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 265             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 266             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 267             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 268             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 269             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 270             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 271             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 272
 273             rinv00           = sse41_invsqrt_d(rsq00);
 274             rinv01           = sse41_invsqrt_d(rsq01);
 275             rinv02           = sse41_invsqrt_d(rsq02);
 276             rinv10           = sse41_invsqrt_d(rsq10);
 277             rinv11           = sse41_invsqrt_d(rsq11);
 278             rinv12           = sse41_invsqrt_d(rsq12);
 279             rinv20           = sse41_invsqrt_d(rsq20);
 280             rinv21           = sse41_invsqrt_d(rsq21);
 281             rinv22           = sse41_invsqrt_d(rsq22);
 282
 283             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 284             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 285             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 286             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 287             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 288             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 289             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 290             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 291             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 292
 293             fjx0             = _mm_setzero_pd();
 294             fjy0             = _mm_setzero_pd();
 295             fjz0             = _mm_setzero_pd();
 296             fjx1             = _mm_setzero_pd();
 297             fjy1             = _mm_setzero_pd();
 298             fjz1             = _mm_setzero_pd();
 299             fjx2             = _mm_setzero_pd();
 300             fjy2             = _mm_setzero_pd();
 301             fjz2             = _mm_setzero_pd();
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             if (gmx_mm_any_lt(rsq00,rcutoff2))
 308             {
 309
 310             r00              = _mm_mul_pd(rsq00,rinv00);
 311
 312             /* EWALD ELECTROSTATICS */
 313
 314             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 315             ewrt             = _mm_mul_pd(r00,ewtabscale);
 316             ewitab           = _mm_cvttpd_epi32(ewrt);
 317             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 318             ewitab           = _mm_slli_epi32(ewitab,2);
 319             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 320             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 321             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 322             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 323             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 324             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 325             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 326             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 327             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
 328             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
 329
 330             /* LENNARD-JONES DISPERSION/REPULSION */
 331
 332             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
 333             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
 334             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
 335             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
 336             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
 337
 338             d                = _mm_sub_pd(r00,rswitch);
 339             d                = _mm_max_pd(d,_mm_setzero_pd());
 340             d2               = _mm_mul_pd(d,d);
 341             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 342
 343             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 344
 345             /* Evaluate switch function */
 346             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 347             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
 348             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
 349             velec            = _mm_mul_pd(velec,sw);
 350             vvdw             = _mm_mul_pd(vvdw,sw);
 351             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
 352
 353             /* Update potential sum for this i atom from the interaction with this j atom. */
 354             velec            = _mm_and_pd(velec,cutoff_mask);
 355             velecsum         = _mm_add_pd(velecsum,velec);
 356             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
 357             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
 358
 359             fscal            = _mm_add_pd(felec,fvdw);
 360
 361             fscal            = _mm_and_pd(fscal,cutoff_mask);
 362
 363             /* Calculate temporary vectorial force */
 364             tx               = _mm_mul_pd(fscal,dx00);
 365             ty               = _mm_mul_pd(fscal,dy00);
 366             tz               = _mm_mul_pd(fscal,dz00);
 367
 368             /* Update vectorial force */
 369             fix0             = _mm_add_pd(fix0,tx);
 370             fiy0             = _mm_add_pd(fiy0,ty);
 371             fiz0             = _mm_add_pd(fiz0,tz);
 372
 373             fjx0             = _mm_add_pd(fjx0,tx);
 374             fjy0             = _mm_add_pd(fjy0,ty);
 375             fjz0             = _mm_add_pd(fjz0,tz);
 376
 377             }
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             if (gmx_mm_any_lt(rsq01,rcutoff2))
 384             {
 385
 386             r01              = _mm_mul_pd(rsq01,rinv01);
 387
 388             /* EWALD ELECTROSTATICS */
 389
 390             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 391             ewrt             = _mm_mul_pd(r01,ewtabscale);
 392             ewitab           = _mm_cvttpd_epi32(ewrt);
 393             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 394             ewitab           = _mm_slli_epi32(ewitab,2);
 395             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 396             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 397             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 398             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 399             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 400             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 401             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 402             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 403             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
 404             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
 405
 406             d                = _mm_sub_pd(r01,rswitch);
 407             d                = _mm_max_pd(d,_mm_setzero_pd());
 408             d2               = _mm_mul_pd(d,d);
 409             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 410
 411             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 412
 413             /* Evaluate switch function */
 414             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 415             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
 416             velec            = _mm_mul_pd(velec,sw);
 417             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
 418
 419             /* Update potential sum for this i atom from the interaction with this j atom. */
 420             velec            = _mm_and_pd(velec,cutoff_mask);
 421             velecsum         = _mm_add_pd(velecsum,velec);
 422
 423             fscal            = felec;
 424
 425             fscal            = _mm_and_pd(fscal,cutoff_mask);
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = _mm_mul_pd(fscal,dx01);
 429             ty               = _mm_mul_pd(fscal,dy01);
 430             tz               = _mm_mul_pd(fscal,dz01);
 431
 432             /* Update vectorial force */
 433             fix0             = _mm_add_pd(fix0,tx);
 434             fiy0             = _mm_add_pd(fiy0,ty);
 435             fiz0             = _mm_add_pd(fiz0,tz);
 436
 437             fjx1             = _mm_add_pd(fjx1,tx);
 438             fjy1             = _mm_add_pd(fjy1,ty);
 439             fjz1             = _mm_add_pd(fjz1,tz);
 440
 441             }
 442
 443             /**************************
 444              * CALCULATE INTERACTIONS *
 445              **************************/
 446
 447             if (gmx_mm_any_lt(rsq02,rcutoff2))
 448             {
 449
 450             r02              = _mm_mul_pd(rsq02,rinv02);
 451
 452             /* EWALD ELECTROSTATICS */
 453
 454             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 455             ewrt             = _mm_mul_pd(r02,ewtabscale);
 456             ewitab           = _mm_cvttpd_epi32(ewrt);
 457             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 458             ewitab           = _mm_slli_epi32(ewitab,2);
 459             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 460             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 461             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 462             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 463             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 464             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 465             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 466             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 467             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
 468             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
 469
 470             d                = _mm_sub_pd(r02,rswitch);
 471             d                = _mm_max_pd(d,_mm_setzero_pd());
 472             d2               = _mm_mul_pd(d,d);
 473             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 474
 475             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 476
 477             /* Evaluate switch function */
 478             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 479             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
 480             velec            = _mm_mul_pd(velec,sw);
 481             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
 482
 483             /* Update potential sum for this i atom from the interaction with this j atom. */
 484             velec            = _mm_and_pd(velec,cutoff_mask);
 485             velecsum         = _mm_add_pd(velecsum,velec);
 486
 487             fscal            = felec;
 488
 489             fscal            = _mm_and_pd(fscal,cutoff_mask);
 490
 491             /* Calculate temporary vectorial force */
 492             tx               = _mm_mul_pd(fscal,dx02);
 493             ty               = _mm_mul_pd(fscal,dy02);
 494             tz               = _mm_mul_pd(fscal,dz02);
 495
 496             /* Update vectorial force */
 497             fix0             = _mm_add_pd(fix0,tx);
 498             fiy0             = _mm_add_pd(fiy0,ty);
 499             fiz0             = _mm_add_pd(fiz0,tz);
 500
 501             fjx2             = _mm_add_pd(fjx2,tx);
 502             fjy2             = _mm_add_pd(fjy2,ty);
 503             fjz2             = _mm_add_pd(fjz2,tz);
 504
 505             }
 506
 507             /**************************
 508              * CALCULATE INTERACTIONS *
 509              **************************/
 510
 511             if (gmx_mm_any_lt(rsq10,rcutoff2))
 512             {
 513
 514             r10              = _mm_mul_pd(rsq10,rinv10);
 515
 516             /* EWALD ELECTROSTATICS */
 517
 518             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 519             ewrt             = _mm_mul_pd(r10,ewtabscale);
 520             ewitab           = _mm_cvttpd_epi32(ewrt);
 521             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 522             ewitab           = _mm_slli_epi32(ewitab,2);
 523             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 524             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 525             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 526             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 527             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 528             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 529             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 530             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 531             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
 532             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
 533
 534             d                = _mm_sub_pd(r10,rswitch);
 535             d                = _mm_max_pd(d,_mm_setzero_pd());
 536             d2               = _mm_mul_pd(d,d);
 537             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 538
 539             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 540
 541             /* Evaluate switch function */
 542             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 543             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
 544             velec            = _mm_mul_pd(velec,sw);
 545             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
 546
 547             /* Update potential sum for this i atom from the interaction with this j atom. */
 548             velec            = _mm_and_pd(velec,cutoff_mask);
 549             velecsum         = _mm_add_pd(velecsum,velec);
 550
 551             fscal            = felec;
 552
 553             fscal            = _mm_and_pd(fscal,cutoff_mask);
 554
 555             /* Calculate temporary vectorial force */
 556             tx               = _mm_mul_pd(fscal,dx10);
 557             ty               = _mm_mul_pd(fscal,dy10);
 558             tz               = _mm_mul_pd(fscal,dz10);
 559
 560             /* Update vectorial force */
 561             fix1             = _mm_add_pd(fix1,tx);
 562             fiy1             = _mm_add_pd(fiy1,ty);
 563             fiz1             = _mm_add_pd(fiz1,tz);
 564
 565             fjx0             = _mm_add_pd(fjx0,tx);
 566             fjy0             = _mm_add_pd(fjy0,ty);
 567             fjz0             = _mm_add_pd(fjz0,tz);
 568
 569             }
 570
 571             /**************************
 572              * CALCULATE INTERACTIONS *
 573              **************************/
 574
 575             if (gmx_mm_any_lt(rsq11,rcutoff2))
 576             {
 577
 578             r11              = _mm_mul_pd(rsq11,rinv11);
 579
 580             /* EWALD ELECTROSTATICS */
 581
 582             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 583             ewrt             = _mm_mul_pd(r11,ewtabscale);
 584             ewitab           = _mm_cvttpd_epi32(ewrt);
 585             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 586             ewitab           = _mm_slli_epi32(ewitab,2);
 587             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 588             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 589             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 590             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 591             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 592             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 593             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 594             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 595             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
 596             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
 597
 598             d                = _mm_sub_pd(r11,rswitch);
 599             d                = _mm_max_pd(d,_mm_setzero_pd());
 600             d2               = _mm_mul_pd(d,d);
 601             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 602
 603             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 604
 605             /* Evaluate switch function */
 606             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 607             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
 608             velec            = _mm_mul_pd(velec,sw);
 609             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
 610
 611             /* Update potential sum for this i atom from the interaction with this j atom. */
 612             velec            = _mm_and_pd(velec,cutoff_mask);
 613             velecsum         = _mm_add_pd(velecsum,velec);
 614
 615             fscal            = felec;
 616
 617             fscal            = _mm_and_pd(fscal,cutoff_mask);
 618
 619             /* Calculate temporary vectorial force */
 620             tx               = _mm_mul_pd(fscal,dx11);
 621             ty               = _mm_mul_pd(fscal,dy11);
 622             tz               = _mm_mul_pd(fscal,dz11);
 623
 624             /* Update vectorial force */
 625             fix1             = _mm_add_pd(fix1,tx);
 626             fiy1             = _mm_add_pd(fiy1,ty);
 627             fiz1             = _mm_add_pd(fiz1,tz);
 628
 629             fjx1             = _mm_add_pd(fjx1,tx);
 630             fjy1             = _mm_add_pd(fjy1,ty);
 631             fjz1             = _mm_add_pd(fjz1,tz);
 632
 633             }
 634
 635             /**************************
 636              * CALCULATE INTERACTIONS *
 637              **************************/
 638
 639             if (gmx_mm_any_lt(rsq12,rcutoff2))
 640             {
 641
 642             r12              = _mm_mul_pd(rsq12,rinv12);
 643
 644             /* EWALD ELECTROSTATICS */
 645
 646             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 647             ewrt             = _mm_mul_pd(r12,ewtabscale);
 648             ewitab           = _mm_cvttpd_epi32(ewrt);
 649             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 650             ewitab           = _mm_slli_epi32(ewitab,2);
 651             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 652             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 653             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 654             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 655             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 656             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 657             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 658             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 659             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
 660             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
 661
 662             d                = _mm_sub_pd(r12,rswitch);
 663             d                = _mm_max_pd(d,_mm_setzero_pd());
 664             d2               = _mm_mul_pd(d,d);
 665             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 666
 667             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 668
 669             /* Evaluate switch function */
 670             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 671             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
 672             velec            = _mm_mul_pd(velec,sw);
 673             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
 674
 675             /* Update potential sum for this i atom from the interaction with this j atom. */
 676             velec            = _mm_and_pd(velec,cutoff_mask);
 677             velecsum         = _mm_add_pd(velecsum,velec);
 678
 679             fscal            = felec;
 680
 681             fscal            = _mm_and_pd(fscal,cutoff_mask);
 682
 683             /* Calculate temporary vectorial force */
 684             tx               = _mm_mul_pd(fscal,dx12);
 685             ty               = _mm_mul_pd(fscal,dy12);
 686             tz               = _mm_mul_pd(fscal,dz12);
 687
 688             /* Update vectorial force */
 689             fix1             = _mm_add_pd(fix1,tx);
 690             fiy1             = _mm_add_pd(fiy1,ty);
 691             fiz1             = _mm_add_pd(fiz1,tz);
 692
 693             fjx2             = _mm_add_pd(fjx2,tx);
 694             fjy2             = _mm_add_pd(fjy2,ty);
 695             fjz2             = _mm_add_pd(fjz2,tz);
 696
 697             }
 698
 699             /**************************
 700              * CALCULATE INTERACTIONS *
 701              **************************/
 702
 703             if (gmx_mm_any_lt(rsq20,rcutoff2))
 704             {
 705
 706             r20              = _mm_mul_pd(rsq20,rinv20);
 707
 708             /* EWALD ELECTROSTATICS */
 709
 710             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 711             ewrt             = _mm_mul_pd(r20,ewtabscale);
 712             ewitab           = _mm_cvttpd_epi32(ewrt);
 713             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 714             ewitab           = _mm_slli_epi32(ewitab,2);
 715             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 716             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 717             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 718             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 719             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 720             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 721             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 722             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 723             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
 724             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
 725
 726             d                = _mm_sub_pd(r20,rswitch);
 727             d                = _mm_max_pd(d,_mm_setzero_pd());
 728             d2               = _mm_mul_pd(d,d);
 729             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 730
 731             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 732
 733             /* Evaluate switch function */
 734             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 735             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
 736             velec            = _mm_mul_pd(velec,sw);
 737             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
 738
 739             /* Update potential sum for this i atom from the interaction with this j atom. */
 740             velec            = _mm_and_pd(velec,cutoff_mask);
 741             velecsum         = _mm_add_pd(velecsum,velec);
 742
 743             fscal            = felec;
 744
 745             fscal            = _mm_and_pd(fscal,cutoff_mask);
 746
 747             /* Calculate temporary vectorial force */
 748             tx               = _mm_mul_pd(fscal,dx20);
 749             ty               = _mm_mul_pd(fscal,dy20);
 750             tz               = _mm_mul_pd(fscal,dz20);
 751
 752             /* Update vectorial force */
 753             fix2             = _mm_add_pd(fix2,tx);
 754             fiy2             = _mm_add_pd(fiy2,ty);
 755             fiz2             = _mm_add_pd(fiz2,tz);
 756
 757             fjx0             = _mm_add_pd(fjx0,tx);
 758             fjy0             = _mm_add_pd(fjy0,ty);
 759             fjz0             = _mm_add_pd(fjz0,tz);
 760
 761             }
 762
 763             /**************************
 764              * CALCULATE INTERACTIONS *
 765              **************************/
 766
 767             if (gmx_mm_any_lt(rsq21,rcutoff2))
 768             {
 769
 770             r21              = _mm_mul_pd(rsq21,rinv21);
 771
 772             /* EWALD ELECTROSTATICS */
 773
 774             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 775             ewrt             = _mm_mul_pd(r21,ewtabscale);
 776             ewitab           = _mm_cvttpd_epi32(ewrt);
 777             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 778             ewitab           = _mm_slli_epi32(ewitab,2);
 779             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 780             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 781             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 782             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 783             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 784             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 785             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 786             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 787             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
 788             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
 789
 790             d                = _mm_sub_pd(r21,rswitch);
 791             d                = _mm_max_pd(d,_mm_setzero_pd());
 792             d2               = _mm_mul_pd(d,d);
 793             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 794
 795             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 796
 797             /* Evaluate switch function */
 798             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 799             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
 800             velec            = _mm_mul_pd(velec,sw);
 801             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
 802
 803             /* Update potential sum for this i atom from the interaction with this j atom. */
 804             velec            = _mm_and_pd(velec,cutoff_mask);
 805             velecsum         = _mm_add_pd(velecsum,velec);
 806
 807             fscal            = felec;
 808
 809             fscal            = _mm_and_pd(fscal,cutoff_mask);
 810
 811             /* Calculate temporary vectorial force */
 812             tx               = _mm_mul_pd(fscal,dx21);
 813             ty               = _mm_mul_pd(fscal,dy21);
 814             tz               = _mm_mul_pd(fscal,dz21);
 815
 816             /* Update vectorial force */
 817             fix2             = _mm_add_pd(fix2,tx);
 818             fiy2             = _mm_add_pd(fiy2,ty);
 819             fiz2             = _mm_add_pd(fiz2,tz);
 820
 821             fjx1             = _mm_add_pd(fjx1,tx);
 822             fjy1             = _mm_add_pd(fjy1,ty);
 823             fjz1             = _mm_add_pd(fjz1,tz);
 824
 825             }
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             if (gmx_mm_any_lt(rsq22,rcutoff2))
 832             {
 833
 834             r22              = _mm_mul_pd(rsq22,rinv22);
 835
 836             /* EWALD ELECTROSTATICS */
 837
 838             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 839             ewrt             = _mm_mul_pd(r22,ewtabscale);
 840             ewitab           = _mm_cvttpd_epi32(ewrt);
 841             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 842             ewitab           = _mm_slli_epi32(ewitab,2);
 843             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 844             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
 845             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 846             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 847             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
 848             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 849             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 850             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
 851             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
 852             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
 853
 854             d                = _mm_sub_pd(r22,rswitch);
 855             d                = _mm_max_pd(d,_mm_setzero_pd());
 856             d2               = _mm_mul_pd(d,d);
 857             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
 858
 859             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
 860
 861             /* Evaluate switch function */
 862             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 863             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
 864             velec            = _mm_mul_pd(velec,sw);
 865             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
 866
 867             /* Update potential sum for this i atom from the interaction with this j atom. */
 868             velec            = _mm_and_pd(velec,cutoff_mask);
 869             velecsum         = _mm_add_pd(velecsum,velec);
 870
 871             fscal            = felec;
 872
 873             fscal            = _mm_and_pd(fscal,cutoff_mask);
 874
 875             /* Calculate temporary vectorial force */
 876             tx               = _mm_mul_pd(fscal,dx22);
 877             ty               = _mm_mul_pd(fscal,dy22);
 878             tz               = _mm_mul_pd(fscal,dz22);
 879
 880             /* Update vectorial force */
 881             fix2             = _mm_add_pd(fix2,tx);
 882             fiy2             = _mm_add_pd(fiy2,ty);
 883             fiz2             = _mm_add_pd(fiz2,tz);
 884
 885             fjx2             = _mm_add_pd(fjx2,tx);
 886             fjy2             = _mm_add_pd(fjy2,ty);
 887             fjz2             = _mm_add_pd(fjz2,tz);
 888
 889             }
 890
 891             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 892
 893             /* Inner loop uses 603 flops */
 894         }
 895
 896         if(jidx<j_index_end)
 897         {
 898
 899             jnrA             = jjnr[jidx];
 900             j_coord_offsetA  = DIM*jnrA;
 901
 902             /* load j atom coordinates */
 903             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
 904                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 905
 906             /* Calculate displacement vector */
 907             dx00             = _mm_sub_pd(ix0,jx0);
 908             dy00             = _mm_sub_pd(iy0,jy0);
 909             dz00             = _mm_sub_pd(iz0,jz0);
 910             dx01             = _mm_sub_pd(ix0,jx1);
 911             dy01             = _mm_sub_pd(iy0,jy1);
 912             dz01             = _mm_sub_pd(iz0,jz1);
 913             dx02             = _mm_sub_pd(ix0,jx2);
 914             dy02             = _mm_sub_pd(iy0,jy2);
 915             dz02             = _mm_sub_pd(iz0,jz2);
 916             dx10             = _mm_sub_pd(ix1,jx0);
 917             dy10             = _mm_sub_pd(iy1,jy0);
 918             dz10             = _mm_sub_pd(iz1,jz0);
 919             dx11             = _mm_sub_pd(ix1,jx1);
 920             dy11             = _mm_sub_pd(iy1,jy1);
 921             dz11             = _mm_sub_pd(iz1,jz1);
 922             dx12             = _mm_sub_pd(ix1,jx2);
 923             dy12             = _mm_sub_pd(iy1,jy2);
 924             dz12             = _mm_sub_pd(iz1,jz2);
 925             dx20             = _mm_sub_pd(ix2,jx0);
 926             dy20             = _mm_sub_pd(iy2,jy0);
 927             dz20             = _mm_sub_pd(iz2,jz0);
 928             dx21             = _mm_sub_pd(ix2,jx1);
 929             dy21             = _mm_sub_pd(iy2,jy1);
 930             dz21             = _mm_sub_pd(iz2,jz1);
 931             dx22             = _mm_sub_pd(ix2,jx2);
 932             dy22             = _mm_sub_pd(iy2,jy2);
 933             dz22             = _mm_sub_pd(iz2,jz2);
 934
 935             /* Calculate squared distance and things based on it */
 936             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
 937             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
 938             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
 939             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
 940             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
 941             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
 942             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
 943             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
 944             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
 945
 946             rinv00           = sse41_invsqrt_d(rsq00);
 947             rinv01           = sse41_invsqrt_d(rsq01);
 948             rinv02           = sse41_invsqrt_d(rsq02);
 949             rinv10           = sse41_invsqrt_d(rsq10);
 950             rinv11           = sse41_invsqrt_d(rsq11);
 951             rinv12           = sse41_invsqrt_d(rsq12);
 952             rinv20           = sse41_invsqrt_d(rsq20);
 953             rinv21           = sse41_invsqrt_d(rsq21);
 954             rinv22           = sse41_invsqrt_d(rsq22);
 955
 956             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
 957             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
 958             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
 959             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
 960             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
 961             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
 962             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
 963             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
 964             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
 965
 966             fjx0             = _mm_setzero_pd();
 967             fjy0             = _mm_setzero_pd();
 968             fjz0             = _mm_setzero_pd();
 969             fjx1             = _mm_setzero_pd();
 970             fjy1             = _mm_setzero_pd();
 971             fjz1             = _mm_setzero_pd();
 972             fjx2             = _mm_setzero_pd();
 973             fjy2             = _mm_setzero_pd();
 974             fjz2             = _mm_setzero_pd();
 975
 976             /**************************
 977              * CALCULATE INTERACTIONS *
 978              **************************/
 979
 980             if (gmx_mm_any_lt(rsq00,rcutoff2))
 981             {
 982
 983             r00              = _mm_mul_pd(rsq00,rinv00);
 984
 985             /* EWALD ELECTROSTATICS */
 986
 987             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 988             ewrt             = _mm_mul_pd(r00,ewtabscale);
 989             ewitab           = _mm_cvttpd_epi32(ewrt);
 990             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
 991             ewitab           = _mm_slli_epi32(ewitab,2);
 992             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
 993             ewtabD           = _mm_setzero_pd();
 994             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
 995             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
 996             ewtabFn          = _mm_setzero_pd();
 997             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
 998             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
 999             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1000             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1001             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1002
1003             /* LENNARD-JONES DISPERSION/REPULSION */
1004
1005             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1006             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1007             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1008             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1009             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1010
1011             d                = _mm_sub_pd(r00,rswitch);
1012             d                = _mm_max_pd(d,_mm_setzero_pd());
1013             d2               = _mm_mul_pd(d,d);
1014             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1015
1016             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1017
1018             /* Evaluate switch function */
1019             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1020             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1021             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1022             velec            = _mm_mul_pd(velec,sw);
1023             vvdw             = _mm_mul_pd(vvdw,sw);
1024             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1025
1026             /* Update potential sum for this i atom from the interaction with this j atom. */
1027             velec            = _mm_and_pd(velec,cutoff_mask);
1028             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1029             velecsum         = _mm_add_pd(velecsum,velec);
1030             vvdw             = _mm_and_pd(vvdw,cutoff_mask);
1031             vvdw             = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
1032             vvdwsum          = _mm_add_pd(vvdwsum,vvdw);
1033
1034             fscal            = _mm_add_pd(felec,fvdw);
1035
1036             fscal            = _mm_and_pd(fscal,cutoff_mask);
1037
1038             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1039
1040             /* Calculate temporary vectorial force */
1041             tx               = _mm_mul_pd(fscal,dx00);
1042             ty               = _mm_mul_pd(fscal,dy00);
1043             tz               = _mm_mul_pd(fscal,dz00);
1044
1045             /* Update vectorial force */
1046             fix0             = _mm_add_pd(fix0,tx);
1047             fiy0             = _mm_add_pd(fiy0,ty);
1048             fiz0             = _mm_add_pd(fiz0,tz);
1049
1050             fjx0             = _mm_add_pd(fjx0,tx);
1051             fjy0             = _mm_add_pd(fjy0,ty);
1052             fjz0             = _mm_add_pd(fjz0,tz);
1053
1054             }
1055
1056             /**************************
1057              * CALCULATE INTERACTIONS *
1058              **************************/
1059
1060             if (gmx_mm_any_lt(rsq01,rcutoff2))
1061             {
1062
1063             r01              = _mm_mul_pd(rsq01,rinv01);
1064
1065             /* EWALD ELECTROSTATICS */
1066
1067             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1068             ewrt             = _mm_mul_pd(r01,ewtabscale);
1069             ewitab           = _mm_cvttpd_epi32(ewrt);
1070             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1071             ewitab           = _mm_slli_epi32(ewitab,2);
1072             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1073             ewtabD           = _mm_setzero_pd();
1074             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1075             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1076             ewtabFn          = _mm_setzero_pd();
1077             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1078             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1079             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1080             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
1081             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1082
1083             d                = _mm_sub_pd(r01,rswitch);
1084             d                = _mm_max_pd(d,_mm_setzero_pd());
1085             d2               = _mm_mul_pd(d,d);
1086             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1087
1088             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1089
1090             /* Evaluate switch function */
1091             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1092             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
1093             velec            = _mm_mul_pd(velec,sw);
1094             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1095
1096             /* Update potential sum for this i atom from the interaction with this j atom. */
1097             velec            = _mm_and_pd(velec,cutoff_mask);
1098             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1099             velecsum         = _mm_add_pd(velecsum,velec);
1100
1101             fscal            = felec;
1102
1103             fscal            = _mm_and_pd(fscal,cutoff_mask);
1104
1105             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1106
1107             /* Calculate temporary vectorial force */
1108             tx               = _mm_mul_pd(fscal,dx01);
1109             ty               = _mm_mul_pd(fscal,dy01);
1110             tz               = _mm_mul_pd(fscal,dz01);
1111
1112             /* Update vectorial force */
1113             fix0             = _mm_add_pd(fix0,tx);
1114             fiy0             = _mm_add_pd(fiy0,ty);
1115             fiz0             = _mm_add_pd(fiz0,tz);
1116
1117             fjx1             = _mm_add_pd(fjx1,tx);
1118             fjy1             = _mm_add_pd(fjy1,ty);
1119             fjz1             = _mm_add_pd(fjz1,tz);
1120
1121             }
1122
1123             /**************************
1124              * CALCULATE INTERACTIONS *
1125              **************************/
1126
1127             if (gmx_mm_any_lt(rsq02,rcutoff2))
1128             {
1129
1130             r02              = _mm_mul_pd(rsq02,rinv02);
1131
1132             /* EWALD ELECTROSTATICS */
1133
1134             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1135             ewrt             = _mm_mul_pd(r02,ewtabscale);
1136             ewitab           = _mm_cvttpd_epi32(ewrt);
1137             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1138             ewitab           = _mm_slli_epi32(ewitab,2);
1139             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1140             ewtabD           = _mm_setzero_pd();
1141             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1142             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1143             ewtabFn          = _mm_setzero_pd();
1144             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1145             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1146             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1147             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
1148             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
1149
1150             d                = _mm_sub_pd(r02,rswitch);
1151             d                = _mm_max_pd(d,_mm_setzero_pd());
1152             d2               = _mm_mul_pd(d,d);
1153             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1154
1155             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1156
1157             /* Evaluate switch function */
1158             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1159             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
1160             velec            = _mm_mul_pd(velec,sw);
1161             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
1162
1163             /* Update potential sum for this i atom from the interaction with this j atom. */
1164             velec            = _mm_and_pd(velec,cutoff_mask);
1165             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1166             velecsum         = _mm_add_pd(velecsum,velec);
1167
1168             fscal            = felec;
1169
1170             fscal            = _mm_and_pd(fscal,cutoff_mask);
1171
1172             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1173
1174             /* Calculate temporary vectorial force */
1175             tx               = _mm_mul_pd(fscal,dx02);
1176             ty               = _mm_mul_pd(fscal,dy02);
1177             tz               = _mm_mul_pd(fscal,dz02);
1178
1179             /* Update vectorial force */
1180             fix0             = _mm_add_pd(fix0,tx);
1181             fiy0             = _mm_add_pd(fiy0,ty);
1182             fiz0             = _mm_add_pd(fiz0,tz);
1183
1184             fjx2             = _mm_add_pd(fjx2,tx);
1185             fjy2             = _mm_add_pd(fjy2,ty);
1186             fjz2             = _mm_add_pd(fjz2,tz);
1187
1188             }
1189
1190             /**************************
1191              * CALCULATE INTERACTIONS *
1192              **************************/
1193
1194             if (gmx_mm_any_lt(rsq10,rcutoff2))
1195             {
1196
1197             r10              = _mm_mul_pd(rsq10,rinv10);
1198
1199             /* EWALD ELECTROSTATICS */
1200
1201             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1202             ewrt             = _mm_mul_pd(r10,ewtabscale);
1203             ewitab           = _mm_cvttpd_epi32(ewrt);
1204             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1205             ewitab           = _mm_slli_epi32(ewitab,2);
1206             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1207             ewtabD           = _mm_setzero_pd();
1208             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1209             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1210             ewtabFn          = _mm_setzero_pd();
1211             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1212             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1213             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1214             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
1215             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1216
1217             d                = _mm_sub_pd(r10,rswitch);
1218             d                = _mm_max_pd(d,_mm_setzero_pd());
1219             d2               = _mm_mul_pd(d,d);
1220             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1221
1222             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1223
1224             /* Evaluate switch function */
1225             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1226             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
1227             velec            = _mm_mul_pd(velec,sw);
1228             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
1229
1230             /* Update potential sum for this i atom from the interaction with this j atom. */
1231             velec            = _mm_and_pd(velec,cutoff_mask);
1232             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1233             velecsum         = _mm_add_pd(velecsum,velec);
1234
1235             fscal            = felec;
1236
1237             fscal            = _mm_and_pd(fscal,cutoff_mask);
1238
1239             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1240
1241             /* Calculate temporary vectorial force */
1242             tx               = _mm_mul_pd(fscal,dx10);
1243             ty               = _mm_mul_pd(fscal,dy10);
1244             tz               = _mm_mul_pd(fscal,dz10);
1245
1246             /* Update vectorial force */
1247             fix1             = _mm_add_pd(fix1,tx);
1248             fiy1             = _mm_add_pd(fiy1,ty);
1249             fiz1             = _mm_add_pd(fiz1,tz);
1250
1251             fjx0             = _mm_add_pd(fjx0,tx);
1252             fjy0             = _mm_add_pd(fjy0,ty);
1253             fjz0             = _mm_add_pd(fjz0,tz);
1254
1255             }
1256
1257             /**************************
1258              * CALCULATE INTERACTIONS *
1259              **************************/
1260
1261             if (gmx_mm_any_lt(rsq11,rcutoff2))
1262             {
1263
1264             r11              = _mm_mul_pd(rsq11,rinv11);
1265
1266             /* EWALD ELECTROSTATICS */
1267
1268             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1269             ewrt             = _mm_mul_pd(r11,ewtabscale);
1270             ewitab           = _mm_cvttpd_epi32(ewrt);
1271             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1272             ewitab           = _mm_slli_epi32(ewitab,2);
1273             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1274             ewtabD           = _mm_setzero_pd();
1275             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1276             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1277             ewtabFn          = _mm_setzero_pd();
1278             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1279             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1280             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1281             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
1282             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
1283
1284             d                = _mm_sub_pd(r11,rswitch);
1285             d                = _mm_max_pd(d,_mm_setzero_pd());
1286             d2               = _mm_mul_pd(d,d);
1287             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1288
1289             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1290
1291             /* Evaluate switch function */
1292             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1293             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
1294             velec            = _mm_mul_pd(velec,sw);
1295             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
1296
1297             /* Update potential sum for this i atom from the interaction with this j atom. */
1298             velec            = _mm_and_pd(velec,cutoff_mask);
1299             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1300             velecsum         = _mm_add_pd(velecsum,velec);
1301
1302             fscal            = felec;
1303
1304             fscal            = _mm_and_pd(fscal,cutoff_mask);
1305
1306             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1307
1308             /* Calculate temporary vectorial force */
1309             tx               = _mm_mul_pd(fscal,dx11);
1310             ty               = _mm_mul_pd(fscal,dy11);
1311             tz               = _mm_mul_pd(fscal,dz11);
1312
1313             /* Update vectorial force */
1314             fix1             = _mm_add_pd(fix1,tx);
1315             fiy1             = _mm_add_pd(fiy1,ty);
1316             fiz1             = _mm_add_pd(fiz1,tz);
1317
1318             fjx1             = _mm_add_pd(fjx1,tx);
1319             fjy1             = _mm_add_pd(fjy1,ty);
1320             fjz1             = _mm_add_pd(fjz1,tz);
1321
1322             }
1323
1324             /**************************
1325              * CALCULATE INTERACTIONS *
1326              **************************/
1327
1328             if (gmx_mm_any_lt(rsq12,rcutoff2))
1329             {
1330
1331             r12              = _mm_mul_pd(rsq12,rinv12);
1332
1333             /* EWALD ELECTROSTATICS */
1334
1335             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1336             ewrt             = _mm_mul_pd(r12,ewtabscale);
1337             ewitab           = _mm_cvttpd_epi32(ewrt);
1338             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1339             ewitab           = _mm_slli_epi32(ewitab,2);
1340             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1341             ewtabD           = _mm_setzero_pd();
1342             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1343             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1344             ewtabFn          = _mm_setzero_pd();
1345             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1346             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1347             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1348             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
1349             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
1350
1351             d                = _mm_sub_pd(r12,rswitch);
1352             d                = _mm_max_pd(d,_mm_setzero_pd());
1353             d2               = _mm_mul_pd(d,d);
1354             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1355
1356             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1357
1358             /* Evaluate switch function */
1359             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1360             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
1361             velec            = _mm_mul_pd(velec,sw);
1362             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
1363
1364             /* Update potential sum for this i atom from the interaction with this j atom. */
1365             velec            = _mm_and_pd(velec,cutoff_mask);
1366             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1367             velecsum         = _mm_add_pd(velecsum,velec);
1368
1369             fscal            = felec;
1370
1371             fscal            = _mm_and_pd(fscal,cutoff_mask);
1372
1373             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1374
1375             /* Calculate temporary vectorial force */
1376             tx               = _mm_mul_pd(fscal,dx12);
1377             ty               = _mm_mul_pd(fscal,dy12);
1378             tz               = _mm_mul_pd(fscal,dz12);
1379
1380             /* Update vectorial force */
1381             fix1             = _mm_add_pd(fix1,tx);
1382             fiy1             = _mm_add_pd(fiy1,ty);
1383             fiz1             = _mm_add_pd(fiz1,tz);
1384
1385             fjx2             = _mm_add_pd(fjx2,tx);
1386             fjy2             = _mm_add_pd(fjy2,ty);
1387             fjz2             = _mm_add_pd(fjz2,tz);
1388
1389             }
1390
1391             /**************************
1392              * CALCULATE INTERACTIONS *
1393              **************************/
1394
1395             if (gmx_mm_any_lt(rsq20,rcutoff2))
1396             {
1397
1398             r20              = _mm_mul_pd(rsq20,rinv20);
1399
1400             /* EWALD ELECTROSTATICS */
1401
1402             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1403             ewrt             = _mm_mul_pd(r20,ewtabscale);
1404             ewitab           = _mm_cvttpd_epi32(ewrt);
1405             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1406             ewitab           = _mm_slli_epi32(ewitab,2);
1407             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1408             ewtabD           = _mm_setzero_pd();
1409             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1410             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1411             ewtabFn          = _mm_setzero_pd();
1412             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1413             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1414             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1415             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
1416             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1417
1418             d                = _mm_sub_pd(r20,rswitch);
1419             d                = _mm_max_pd(d,_mm_setzero_pd());
1420             d2               = _mm_mul_pd(d,d);
1421             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1422
1423             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1424
1425             /* Evaluate switch function */
1426             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1427             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
1428             velec            = _mm_mul_pd(velec,sw);
1429             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
1430
1431             /* Update potential sum for this i atom from the interaction with this j atom. */
1432             velec            = _mm_and_pd(velec,cutoff_mask);
1433             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1434             velecsum         = _mm_add_pd(velecsum,velec);
1435
1436             fscal            = felec;
1437
1438             fscal            = _mm_and_pd(fscal,cutoff_mask);
1439
1440             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1441
1442             /* Calculate temporary vectorial force */
1443             tx               = _mm_mul_pd(fscal,dx20);
1444             ty               = _mm_mul_pd(fscal,dy20);
1445             tz               = _mm_mul_pd(fscal,dz20);
1446
1447             /* Update vectorial force */
1448             fix2             = _mm_add_pd(fix2,tx);
1449             fiy2             = _mm_add_pd(fiy2,ty);
1450             fiz2             = _mm_add_pd(fiz2,tz);
1451
1452             fjx0             = _mm_add_pd(fjx0,tx);
1453             fjy0             = _mm_add_pd(fjy0,ty);
1454             fjz0             = _mm_add_pd(fjz0,tz);
1455
1456             }
1457
1458             /**************************
1459              * CALCULATE INTERACTIONS *
1460              **************************/
1461
1462             if (gmx_mm_any_lt(rsq21,rcutoff2))
1463             {
1464
1465             r21              = _mm_mul_pd(rsq21,rinv21);
1466
1467             /* EWALD ELECTROSTATICS */
1468
1469             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1470             ewrt             = _mm_mul_pd(r21,ewtabscale);
1471             ewitab           = _mm_cvttpd_epi32(ewrt);
1472             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1473             ewitab           = _mm_slli_epi32(ewitab,2);
1474             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1475             ewtabD           = _mm_setzero_pd();
1476             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1477             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1478             ewtabFn          = _mm_setzero_pd();
1479             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1480             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1481             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1482             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
1483             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
1484
1485             d                = _mm_sub_pd(r21,rswitch);
1486             d                = _mm_max_pd(d,_mm_setzero_pd());
1487             d2               = _mm_mul_pd(d,d);
1488             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1489
1490             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1491
1492             /* Evaluate switch function */
1493             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1494             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
1495             velec            = _mm_mul_pd(velec,sw);
1496             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
1497
1498             /* Update potential sum for this i atom from the interaction with this j atom. */
1499             velec            = _mm_and_pd(velec,cutoff_mask);
1500             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1501             velecsum         = _mm_add_pd(velecsum,velec);
1502
1503             fscal            = felec;
1504
1505             fscal            = _mm_and_pd(fscal,cutoff_mask);
1506
1507             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1508
1509             /* Calculate temporary vectorial force */
1510             tx               = _mm_mul_pd(fscal,dx21);
1511             ty               = _mm_mul_pd(fscal,dy21);
1512             tz               = _mm_mul_pd(fscal,dz21);
1513
1514             /* Update vectorial force */
1515             fix2             = _mm_add_pd(fix2,tx);
1516             fiy2             = _mm_add_pd(fiy2,ty);
1517             fiz2             = _mm_add_pd(fiz2,tz);
1518
1519             fjx1             = _mm_add_pd(fjx1,tx);
1520             fjy1             = _mm_add_pd(fjy1,ty);
1521             fjz1             = _mm_add_pd(fjz1,tz);
1522
1523             }
1524
1525             /**************************
1526              * CALCULATE INTERACTIONS *
1527              **************************/
1528
1529             if (gmx_mm_any_lt(rsq22,rcutoff2))
1530             {
1531
1532             r22              = _mm_mul_pd(rsq22,rinv22);
1533
1534             /* EWALD ELECTROSTATICS */
1535
1536             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1537             ewrt             = _mm_mul_pd(r22,ewtabscale);
1538             ewitab           = _mm_cvttpd_epi32(ewrt);
1539             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1540             ewitab           = _mm_slli_epi32(ewitab,2);
1541             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1542             ewtabD           = _mm_setzero_pd();
1543             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1544             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1545             ewtabFn          = _mm_setzero_pd();
1546             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1547             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1548             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1549             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
1550             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
1551
1552             d                = _mm_sub_pd(r22,rswitch);
1553             d                = _mm_max_pd(d,_mm_setzero_pd());
1554             d2               = _mm_mul_pd(d,d);
1555             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1556
1557             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1558
1559             /* Evaluate switch function */
1560             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1561             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
1562             velec            = _mm_mul_pd(velec,sw);
1563             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
1564
1565             /* Update potential sum for this i atom from the interaction with this j atom. */
1566             velec            = _mm_and_pd(velec,cutoff_mask);
1567             velec            = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1568             velecsum         = _mm_add_pd(velecsum,velec);
1569
1570             fscal            = felec;
1571
1572             fscal            = _mm_and_pd(fscal,cutoff_mask);
1573
1574             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1575
1576             /* Calculate temporary vectorial force */
1577             tx               = _mm_mul_pd(fscal,dx22);
1578             ty               = _mm_mul_pd(fscal,dy22);
1579             tz               = _mm_mul_pd(fscal,dz22);
1580
1581             /* Update vectorial force */
1582             fix2             = _mm_add_pd(fix2,tx);
1583             fiy2             = _mm_add_pd(fiy2,ty);
1584             fiz2             = _mm_add_pd(fiz2,tz);
1585
1586             fjx2             = _mm_add_pd(fjx2,tx);
1587             fjy2             = _mm_add_pd(fjy2,ty);
1588             fjz2             = _mm_add_pd(fjz2,tz);
1589
1590             }
1591
1592             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1593
1594             /* Inner loop uses 603 flops */
1595         }
1596
1597         /* End of innermost loop */
1598
1599         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1600                                               f+i_coord_offset,fshift+i_shift_offset);
1601
1602         ggid                        = gid[iidx];
1603         /* Update potential energies */
1604         gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1605         gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1606
1607         /* Increment number of inner iterations */
1608         inneriter                  += j_index_end - j_index_start;
1609
1610         /* Outer loop uses 20 flops */
1611     }
1612
1613     /* Increment number of outer iterations */
1614     outeriter        += nri;
1615
1616     /* Update outer/inner flops */
1617
1618     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*603);
1619 }
1620 /*
1621  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_sse4_1_double
1622  * Electrostatics interaction: Ewald
1623  * VdW interaction:            LennardJones
1624  * Geometry:                   Water3-Water3
1625  * Calculate force/pot:        Force
1626  */
1627 void
1628 nb_kernel_ElecEwSw_VdwLJSw_GeomW3W3_F_sse4_1_double
1629                     (t_nblist                    * gmx_restrict       nlist,
1630                      rvec                        * gmx_restrict          xx,
1631                      rvec                        * gmx_restrict          ff,
1632                      struct t_forcerec           * gmx_restrict          fr,
1633                      t_mdatoms                   * gmx_restrict     mdatoms,
1634                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1635                      t_nrnb                      * gmx_restrict        nrnb)
1636 {
1637     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1638      * just 0 for non-waters.
1639      * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1640      * jnr indices corresponding to data put in the four positions in the SIMD register.
1641      */
1642     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1643     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1644     int              jnrA,jnrB;
1645     int              j_coord_offsetA,j_coord_offsetB;
1646     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1647     real             rcutoff_scalar;
1648     real             *shiftvec,*fshift,*x,*f;
1649     __m128d          tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1650     int              vdwioffset0;
1651     __m128d          ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1652     int              vdwioffset1;
1653     __m128d          ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1654     int              vdwioffset2;
1655     __m128d          ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1656     int              vdwjidx0A,vdwjidx0B;
1657     __m128d          jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1658     int              vdwjidx1A,vdwjidx1B;
1659     __m128d          jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1660     int              vdwjidx2A,vdwjidx2B;
1661     __m128d          jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1662     __m128d          dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1663     __m128d          dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1664     __m128d          dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1665     __m128d          dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1666     __m128d          dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1667     __m128d          dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1668     __m128d          dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1669     __m128d          dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1670     __m128d          dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1671     __m128d          velec,felec,velecsum,facel,crf,krf,krf2;
1672     real             *charge;
1673     int              nvdwtype;
1674     __m128d          rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1675     int              *vdwtype;
1676     real             *vdwparam;
1677     __m128d          one_sixth   = _mm_set1_pd(1.0/6.0);
1678     __m128d          one_twelfth = _mm_set1_pd(1.0/12.0);
1679     __m128i          ewitab;
1680     __m128d          ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
1681     real             *ewtab;
1682     __m128d          rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1683     real             rswitch_scalar,d_scalar;
1684     __m128d          dummy_mask,cutoff_mask;
1685     __m128d          signbit   = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1686     __m128d          one     = _mm_set1_pd(1.0);
1687     __m128d          two     = _mm_set1_pd(2.0);
1688     x                = xx[0];
1689     f                = ff[0];
1690
1691     nri              = nlist->nri;
1692     iinr             = nlist->iinr;
1693     jindex           = nlist->jindex;
1694     jjnr             = nlist->jjnr;
1695     shiftidx         = nlist->shift;
1696     gid              = nlist->gid;
1697     shiftvec         = fr->shift_vec[0];
1698     fshift           = fr->fshift[0];
1699     facel            = _mm_set1_pd(fr->ic->epsfac);
1700     charge           = mdatoms->chargeA;
1701     nvdwtype         = fr->ntype;
1702     vdwparam         = fr->nbfp;
1703     vdwtype          = mdatoms->typeA;
1704
1705     sh_ewald         = _mm_set1_pd(fr->ic->sh_ewald);
1706     ewtab            = fr->ic->tabq_coul_FDV0;
1707     ewtabscale       = _mm_set1_pd(fr->ic->tabq_scale);
1708     ewtabhalfspace   = _mm_set1_pd(0.5/fr->ic->tabq_scale);
1709
1710     /* Setup water-specific parameters */
1711     inr              = nlist->iinr[0];
1712     iq0              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1713     iq1              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1714     iq2              = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1715     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1716
1717     jq0              = _mm_set1_pd(charge[inr+0]);
1718     jq1              = _mm_set1_pd(charge[inr+1]);
1719     jq2              = _mm_set1_pd(charge[inr+2]);
1720     vdwjidx0A        = 2*vdwtype[inr+0];
1721     qq00             = _mm_mul_pd(iq0,jq0);
1722     c6_00            = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1723     c12_00           = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1724     qq01             = _mm_mul_pd(iq0,jq1);
1725     qq02             = _mm_mul_pd(iq0,jq2);
1726     qq10             = _mm_mul_pd(iq1,jq0);
1727     qq11             = _mm_mul_pd(iq1,jq1);
1728     qq12             = _mm_mul_pd(iq1,jq2);
1729     qq20             = _mm_mul_pd(iq2,jq0);
1730     qq21             = _mm_mul_pd(iq2,jq1);
1731     qq22             = _mm_mul_pd(iq2,jq2);
1732
1733     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1734     rcutoff_scalar   = fr->ic->rcoulomb;
1735     rcutoff          = _mm_set1_pd(rcutoff_scalar);
1736     rcutoff2         = _mm_mul_pd(rcutoff,rcutoff);
1737
1738     rswitch_scalar   = fr->ic->rcoulomb_switch;
1739     rswitch          = _mm_set1_pd(rswitch_scalar);
1740     /* Setup switch parameters */
1741     d_scalar         = rcutoff_scalar-rswitch_scalar;
1742     d                = _mm_set1_pd(d_scalar);
1743     swV3             = _mm_set1_pd(-10.0/(d_scalar*d_scalar*d_scalar));
1744     swV4             = _mm_set1_pd( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1745     swV5             = _mm_set1_pd( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1746     swF2             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar));
1747     swF3             = _mm_set1_pd( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1748     swF4             = _mm_set1_pd(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1749
1750     /* Avoid stupid compiler warnings */
1751     jnrA = jnrB = 0;
1752     j_coord_offsetA = 0;
1753     j_coord_offsetB = 0;
1754
1755     outeriter        = 0;
1756     inneriter        = 0;
1757
1758     /* Start outer loop over neighborlists */
1759     for(iidx=0; iidx<nri; iidx++)
1760     {
1761         /* Load shift vector for this list */
1762         i_shift_offset   = DIM*shiftidx[iidx];
1763
1764         /* Load limits for loop over neighbors */
1765         j_index_start    = jindex[iidx];
1766         j_index_end      = jindex[iidx+1];
1767
1768         /* Get outer coordinate index */
1769         inr              = iinr[iidx];
1770         i_coord_offset   = DIM*inr;
1771
1772         /* Load i particle coords and add shift vector */
1773         gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1774                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1775
1776         fix0             = _mm_setzero_pd();
1777         fiy0             = _mm_setzero_pd();
1778         fiz0             = _mm_setzero_pd();
1779         fix1             = _mm_setzero_pd();
1780         fiy1             = _mm_setzero_pd();
1781         fiz1             = _mm_setzero_pd();
1782         fix2             = _mm_setzero_pd();
1783         fiy2             = _mm_setzero_pd();
1784         fiz2             = _mm_setzero_pd();
1785
1786         /* Start inner kernel loop */
1787         for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1788         {
1789
1790             /* Get j neighbor index, and coordinate index */
1791             jnrA             = jjnr[jidx];
1792             jnrB             = jjnr[jidx+1];
1793             j_coord_offsetA  = DIM*jnrA;
1794             j_coord_offsetB  = DIM*jnrB;
1795
1796             /* load j atom coordinates */
1797             gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1798                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1799
1800             /* Calculate displacement vector */
1801             dx00             = _mm_sub_pd(ix0,jx0);
1802             dy00             = _mm_sub_pd(iy0,jy0);
1803             dz00             = _mm_sub_pd(iz0,jz0);
1804             dx01             = _mm_sub_pd(ix0,jx1);
1805             dy01             = _mm_sub_pd(iy0,jy1);
1806             dz01             = _mm_sub_pd(iz0,jz1);
1807             dx02             = _mm_sub_pd(ix0,jx2);
1808             dy02             = _mm_sub_pd(iy0,jy2);
1809             dz02             = _mm_sub_pd(iz0,jz2);
1810             dx10             = _mm_sub_pd(ix1,jx0);
1811             dy10             = _mm_sub_pd(iy1,jy0);
1812             dz10             = _mm_sub_pd(iz1,jz0);
1813             dx11             = _mm_sub_pd(ix1,jx1);
1814             dy11             = _mm_sub_pd(iy1,jy1);
1815             dz11             = _mm_sub_pd(iz1,jz1);
1816             dx12             = _mm_sub_pd(ix1,jx2);
1817             dy12             = _mm_sub_pd(iy1,jy2);
1818             dz12             = _mm_sub_pd(iz1,jz2);
1819             dx20             = _mm_sub_pd(ix2,jx0);
1820             dy20             = _mm_sub_pd(iy2,jy0);
1821             dz20             = _mm_sub_pd(iz2,jz0);
1822             dx21             = _mm_sub_pd(ix2,jx1);
1823             dy21             = _mm_sub_pd(iy2,jy1);
1824             dz21             = _mm_sub_pd(iz2,jz1);
1825             dx22             = _mm_sub_pd(ix2,jx2);
1826             dy22             = _mm_sub_pd(iy2,jy2);
1827             dz22             = _mm_sub_pd(iz2,jz2);
1828
1829             /* Calculate squared distance and things based on it */
1830             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1831             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1832             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1833             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1834             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1835             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1836             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1837             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1838             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1839
1840             rinv00           = sse41_invsqrt_d(rsq00);
1841             rinv01           = sse41_invsqrt_d(rsq01);
1842             rinv02           = sse41_invsqrt_d(rsq02);
1843             rinv10           = sse41_invsqrt_d(rsq10);
1844             rinv11           = sse41_invsqrt_d(rsq11);
1845             rinv12           = sse41_invsqrt_d(rsq12);
1846             rinv20           = sse41_invsqrt_d(rsq20);
1847             rinv21           = sse41_invsqrt_d(rsq21);
1848             rinv22           = sse41_invsqrt_d(rsq22);
1849
1850             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
1851             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
1852             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
1853             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
1854             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
1855             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
1856             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
1857             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
1858             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
1859
1860             fjx0             = _mm_setzero_pd();
1861             fjy0             = _mm_setzero_pd();
1862             fjz0             = _mm_setzero_pd();
1863             fjx1             = _mm_setzero_pd();
1864             fjy1             = _mm_setzero_pd();
1865             fjz1             = _mm_setzero_pd();
1866             fjx2             = _mm_setzero_pd();
1867             fjy2             = _mm_setzero_pd();
1868             fjz2             = _mm_setzero_pd();
1869
1870             /**************************
1871              * CALCULATE INTERACTIONS *
1872              **************************/
1873
1874             if (gmx_mm_any_lt(rsq00,rcutoff2))
1875             {
1876
1877             r00              = _mm_mul_pd(rsq00,rinv00);
1878
1879             /* EWALD ELECTROSTATICS */
1880
1881             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1882             ewrt             = _mm_mul_pd(r00,ewtabscale);
1883             ewitab           = _mm_cvttpd_epi32(ewrt);
1884             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1885             ewitab           = _mm_slli_epi32(ewitab,2);
1886             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1887             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1888             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1889             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1890             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1891             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1892             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1893             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1894             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
1895             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1896
1897             /* LENNARD-JONES DISPERSION/REPULSION */
1898
1899             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1900             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
1901             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
1902             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
1903             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
1904
1905             d                = _mm_sub_pd(r00,rswitch);
1906             d                = _mm_max_pd(d,_mm_setzero_pd());
1907             d2               = _mm_mul_pd(d,d);
1908             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1909
1910             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1911
1912             /* Evaluate switch function */
1913             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1914             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
1915             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
1916             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
1917
1918             fscal            = _mm_add_pd(felec,fvdw);
1919
1920             fscal            = _mm_and_pd(fscal,cutoff_mask);
1921
1922             /* Calculate temporary vectorial force */
1923             tx               = _mm_mul_pd(fscal,dx00);
1924             ty               = _mm_mul_pd(fscal,dy00);
1925             tz               = _mm_mul_pd(fscal,dz00);
1926
1927             /* Update vectorial force */
1928             fix0             = _mm_add_pd(fix0,tx);
1929             fiy0             = _mm_add_pd(fiy0,ty);
1930             fiz0             = _mm_add_pd(fiz0,tz);
1931
1932             fjx0             = _mm_add_pd(fjx0,tx);
1933             fjy0             = _mm_add_pd(fjy0,ty);
1934             fjz0             = _mm_add_pd(fjz0,tz);
1935
1936             }
1937
1938             /**************************
1939              * CALCULATE INTERACTIONS *
1940              **************************/
1941
1942             if (gmx_mm_any_lt(rsq01,rcutoff2))
1943             {
1944
1945             r01              = _mm_mul_pd(rsq01,rinv01);
1946
1947             /* EWALD ELECTROSTATICS */
1948
1949             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1950             ewrt             = _mm_mul_pd(r01,ewtabscale);
1951             ewitab           = _mm_cvttpd_epi32(ewrt);
1952             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1953             ewitab           = _mm_slli_epi32(ewitab,2);
1954             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
1955             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
1956             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
1957             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
1958             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
1959             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
1960             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
1961             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
1962             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
1963             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
1964
1965             d                = _mm_sub_pd(r01,rswitch);
1966             d                = _mm_max_pd(d,_mm_setzero_pd());
1967             d2               = _mm_mul_pd(d,d);
1968             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
1969
1970             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
1971
1972             /* Evaluate switch function */
1973             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1974             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
1975             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
1976
1977             fscal            = felec;
1978
1979             fscal            = _mm_and_pd(fscal,cutoff_mask);
1980
1981             /* Calculate temporary vectorial force */
1982             tx               = _mm_mul_pd(fscal,dx01);
1983             ty               = _mm_mul_pd(fscal,dy01);
1984             tz               = _mm_mul_pd(fscal,dz01);
1985
1986             /* Update vectorial force */
1987             fix0             = _mm_add_pd(fix0,tx);
1988             fiy0             = _mm_add_pd(fiy0,ty);
1989             fiz0             = _mm_add_pd(fiz0,tz);
1990
1991             fjx1             = _mm_add_pd(fjx1,tx);
1992             fjy1             = _mm_add_pd(fjy1,ty);
1993             fjz1             = _mm_add_pd(fjz1,tz);
1994
1995             }
1996
1997             /**************************
1998              * CALCULATE INTERACTIONS *
1999              **************************/
2000
2001             if (gmx_mm_any_lt(rsq02,rcutoff2))
2002             {
2003
2004             r02              = _mm_mul_pd(rsq02,rinv02);
2005
2006             /* EWALD ELECTROSTATICS */
2007
2008             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2009             ewrt             = _mm_mul_pd(r02,ewtabscale);
2010             ewitab           = _mm_cvttpd_epi32(ewrt);
2011             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2012             ewitab           = _mm_slli_epi32(ewitab,2);
2013             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2014             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2015             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2016             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2017             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2018             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2019             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2020             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2021             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
2022             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2023
2024             d                = _mm_sub_pd(r02,rswitch);
2025             d                = _mm_max_pd(d,_mm_setzero_pd());
2026             d2               = _mm_mul_pd(d,d);
2027             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2028
2029             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2030
2031             /* Evaluate switch function */
2032             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2033             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
2034             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2035
2036             fscal            = felec;
2037
2038             fscal            = _mm_and_pd(fscal,cutoff_mask);
2039
2040             /* Calculate temporary vectorial force */
2041             tx               = _mm_mul_pd(fscal,dx02);
2042             ty               = _mm_mul_pd(fscal,dy02);
2043             tz               = _mm_mul_pd(fscal,dz02);
2044
2045             /* Update vectorial force */
2046             fix0             = _mm_add_pd(fix0,tx);
2047             fiy0             = _mm_add_pd(fiy0,ty);
2048             fiz0             = _mm_add_pd(fiz0,tz);
2049
2050             fjx2             = _mm_add_pd(fjx2,tx);
2051             fjy2             = _mm_add_pd(fjy2,ty);
2052             fjz2             = _mm_add_pd(fjz2,tz);
2053
2054             }
2055
2056             /**************************
2057              * CALCULATE INTERACTIONS *
2058              **************************/
2059
2060             if (gmx_mm_any_lt(rsq10,rcutoff2))
2061             {
2062
2063             r10              = _mm_mul_pd(rsq10,rinv10);
2064
2065             /* EWALD ELECTROSTATICS */
2066
2067             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2068             ewrt             = _mm_mul_pd(r10,ewtabscale);
2069             ewitab           = _mm_cvttpd_epi32(ewrt);
2070             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2071             ewitab           = _mm_slli_epi32(ewitab,2);
2072             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2073             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2074             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2075             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2076             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2077             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2078             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2079             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2080             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
2081             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2082
2083             d                = _mm_sub_pd(r10,rswitch);
2084             d                = _mm_max_pd(d,_mm_setzero_pd());
2085             d2               = _mm_mul_pd(d,d);
2086             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2087
2088             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2089
2090             /* Evaluate switch function */
2091             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2092             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
2093             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2094
2095             fscal            = felec;
2096
2097             fscal            = _mm_and_pd(fscal,cutoff_mask);
2098
2099             /* Calculate temporary vectorial force */
2100             tx               = _mm_mul_pd(fscal,dx10);
2101             ty               = _mm_mul_pd(fscal,dy10);
2102             tz               = _mm_mul_pd(fscal,dz10);
2103
2104             /* Update vectorial force */
2105             fix1             = _mm_add_pd(fix1,tx);
2106             fiy1             = _mm_add_pd(fiy1,ty);
2107             fiz1             = _mm_add_pd(fiz1,tz);
2108
2109             fjx0             = _mm_add_pd(fjx0,tx);
2110             fjy0             = _mm_add_pd(fjy0,ty);
2111             fjz0             = _mm_add_pd(fjz0,tz);
2112
2113             }
2114
2115             /**************************
2116              * CALCULATE INTERACTIONS *
2117              **************************/
2118
2119             if (gmx_mm_any_lt(rsq11,rcutoff2))
2120             {
2121
2122             r11              = _mm_mul_pd(rsq11,rinv11);
2123
2124             /* EWALD ELECTROSTATICS */
2125
2126             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2127             ewrt             = _mm_mul_pd(r11,ewtabscale);
2128             ewitab           = _mm_cvttpd_epi32(ewrt);
2129             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2130             ewitab           = _mm_slli_epi32(ewitab,2);
2131             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2132             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2133             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2134             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2135             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2136             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2137             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2138             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2139             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2140             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2141
2142             d                = _mm_sub_pd(r11,rswitch);
2143             d                = _mm_max_pd(d,_mm_setzero_pd());
2144             d2               = _mm_mul_pd(d,d);
2145             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2146
2147             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2148
2149             /* Evaluate switch function */
2150             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2151             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2152             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2153
2154             fscal            = felec;
2155
2156             fscal            = _mm_and_pd(fscal,cutoff_mask);
2157
2158             /* Calculate temporary vectorial force */
2159             tx               = _mm_mul_pd(fscal,dx11);
2160             ty               = _mm_mul_pd(fscal,dy11);
2161             tz               = _mm_mul_pd(fscal,dz11);
2162
2163             /* Update vectorial force */
2164             fix1             = _mm_add_pd(fix1,tx);
2165             fiy1             = _mm_add_pd(fiy1,ty);
2166             fiz1             = _mm_add_pd(fiz1,tz);
2167
2168             fjx1             = _mm_add_pd(fjx1,tx);
2169             fjy1             = _mm_add_pd(fjy1,ty);
2170             fjz1             = _mm_add_pd(fjz1,tz);
2171
2172             }
2173
2174             /**************************
2175              * CALCULATE INTERACTIONS *
2176              **************************/
2177
2178             if (gmx_mm_any_lt(rsq12,rcutoff2))
2179             {
2180
2181             r12              = _mm_mul_pd(rsq12,rinv12);
2182
2183             /* EWALD ELECTROSTATICS */
2184
2185             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2186             ewrt             = _mm_mul_pd(r12,ewtabscale);
2187             ewitab           = _mm_cvttpd_epi32(ewrt);
2188             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2189             ewitab           = _mm_slli_epi32(ewitab,2);
2190             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2191             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2192             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2193             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2194             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2195             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2196             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2197             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2198             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2199             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2200
2201             d                = _mm_sub_pd(r12,rswitch);
2202             d                = _mm_max_pd(d,_mm_setzero_pd());
2203             d2               = _mm_mul_pd(d,d);
2204             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2205
2206             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2207
2208             /* Evaluate switch function */
2209             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2210             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2211             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2212
2213             fscal            = felec;
2214
2215             fscal            = _mm_and_pd(fscal,cutoff_mask);
2216
2217             /* Calculate temporary vectorial force */
2218             tx               = _mm_mul_pd(fscal,dx12);
2219             ty               = _mm_mul_pd(fscal,dy12);
2220             tz               = _mm_mul_pd(fscal,dz12);
2221
2222             /* Update vectorial force */
2223             fix1             = _mm_add_pd(fix1,tx);
2224             fiy1             = _mm_add_pd(fiy1,ty);
2225             fiz1             = _mm_add_pd(fiz1,tz);
2226
2227             fjx2             = _mm_add_pd(fjx2,tx);
2228             fjy2             = _mm_add_pd(fjy2,ty);
2229             fjz2             = _mm_add_pd(fjz2,tz);
2230
2231             }
2232
2233             /**************************
2234              * CALCULATE INTERACTIONS *
2235              **************************/
2236
2237             if (gmx_mm_any_lt(rsq20,rcutoff2))
2238             {
2239
2240             r20              = _mm_mul_pd(rsq20,rinv20);
2241
2242             /* EWALD ELECTROSTATICS */
2243
2244             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2245             ewrt             = _mm_mul_pd(r20,ewtabscale);
2246             ewitab           = _mm_cvttpd_epi32(ewrt);
2247             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2248             ewitab           = _mm_slli_epi32(ewitab,2);
2249             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2250             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2251             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2252             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2253             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2254             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2255             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2256             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2257             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
2258             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2259
2260             d                = _mm_sub_pd(r20,rswitch);
2261             d                = _mm_max_pd(d,_mm_setzero_pd());
2262             d2               = _mm_mul_pd(d,d);
2263             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2264
2265             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2266
2267             /* Evaluate switch function */
2268             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2269             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
2270             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2271
2272             fscal            = felec;
2273
2274             fscal            = _mm_and_pd(fscal,cutoff_mask);
2275
2276             /* Calculate temporary vectorial force */
2277             tx               = _mm_mul_pd(fscal,dx20);
2278             ty               = _mm_mul_pd(fscal,dy20);
2279             tz               = _mm_mul_pd(fscal,dz20);
2280
2281             /* Update vectorial force */
2282             fix2             = _mm_add_pd(fix2,tx);
2283             fiy2             = _mm_add_pd(fiy2,ty);
2284             fiz2             = _mm_add_pd(fiz2,tz);
2285
2286             fjx0             = _mm_add_pd(fjx0,tx);
2287             fjy0             = _mm_add_pd(fjy0,ty);
2288             fjz0             = _mm_add_pd(fjz0,tz);
2289
2290             }
2291
2292             /**************************
2293              * CALCULATE INTERACTIONS *
2294              **************************/
2295
2296             if (gmx_mm_any_lt(rsq21,rcutoff2))
2297             {
2298
2299             r21              = _mm_mul_pd(rsq21,rinv21);
2300
2301             /* EWALD ELECTROSTATICS */
2302
2303             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2304             ewrt             = _mm_mul_pd(r21,ewtabscale);
2305             ewitab           = _mm_cvttpd_epi32(ewrt);
2306             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2307             ewitab           = _mm_slli_epi32(ewitab,2);
2308             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2309             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2310             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2311             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2312             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2313             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2314             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2315             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2316             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2317             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2318
2319             d                = _mm_sub_pd(r21,rswitch);
2320             d                = _mm_max_pd(d,_mm_setzero_pd());
2321             d2               = _mm_mul_pd(d,d);
2322             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2323
2324             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2325
2326             /* Evaluate switch function */
2327             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2328             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2329             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2330
2331             fscal            = felec;
2332
2333             fscal            = _mm_and_pd(fscal,cutoff_mask);
2334
2335             /* Calculate temporary vectorial force */
2336             tx               = _mm_mul_pd(fscal,dx21);
2337             ty               = _mm_mul_pd(fscal,dy21);
2338             tz               = _mm_mul_pd(fscal,dz21);
2339
2340             /* Update vectorial force */
2341             fix2             = _mm_add_pd(fix2,tx);
2342             fiy2             = _mm_add_pd(fiy2,ty);
2343             fiz2             = _mm_add_pd(fiz2,tz);
2344
2345             fjx1             = _mm_add_pd(fjx1,tx);
2346             fjy1             = _mm_add_pd(fjy1,ty);
2347             fjz1             = _mm_add_pd(fjz1,tz);
2348
2349             }
2350
2351             /**************************
2352              * CALCULATE INTERACTIONS *
2353              **************************/
2354
2355             if (gmx_mm_any_lt(rsq22,rcutoff2))
2356             {
2357
2358             r22              = _mm_mul_pd(rsq22,rinv22);
2359
2360             /* EWALD ELECTROSTATICS */
2361
2362             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2363             ewrt             = _mm_mul_pd(r22,ewtabscale);
2364             ewitab           = _mm_cvttpd_epi32(ewrt);
2365             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2366             ewitab           = _mm_slli_epi32(ewitab,2);
2367             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2368             ewtabD           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
2369             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2370             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2371             ewtabFn          = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
2372             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2373             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2374             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2375             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
2376             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
2377
2378             d                = _mm_sub_pd(r22,rswitch);
2379             d                = _mm_max_pd(d,_mm_setzero_pd());
2380             d2               = _mm_mul_pd(d,d);
2381             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2382
2383             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2384
2385             /* Evaluate switch function */
2386             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2387             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
2388             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
2389
2390             fscal            = felec;
2391
2392             fscal            = _mm_and_pd(fscal,cutoff_mask);
2393
2394             /* Calculate temporary vectorial force */
2395             tx               = _mm_mul_pd(fscal,dx22);
2396             ty               = _mm_mul_pd(fscal,dy22);
2397             tz               = _mm_mul_pd(fscal,dz22);
2398
2399             /* Update vectorial force */
2400             fix2             = _mm_add_pd(fix2,tx);
2401             fiy2             = _mm_add_pd(fiy2,ty);
2402             fiz2             = _mm_add_pd(fiz2,tz);
2403
2404             fjx2             = _mm_add_pd(fjx2,tx);
2405             fjy2             = _mm_add_pd(fjy2,ty);
2406             fjz2             = _mm_add_pd(fjz2,tz);
2407
2408             }
2409
2410             gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2411
2412             /* Inner loop uses 573 flops */
2413         }
2414
2415         if(jidx<j_index_end)
2416         {
2417
2418             jnrA             = jjnr[jidx];
2419             j_coord_offsetA  = DIM*jnrA;
2420
2421             /* load j atom coordinates */
2422             gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
2423                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
2424
2425             /* Calculate displacement vector */
2426             dx00             = _mm_sub_pd(ix0,jx0);
2427             dy00             = _mm_sub_pd(iy0,jy0);
2428             dz00             = _mm_sub_pd(iz0,jz0);
2429             dx01             = _mm_sub_pd(ix0,jx1);
2430             dy01             = _mm_sub_pd(iy0,jy1);
2431             dz01             = _mm_sub_pd(iz0,jz1);
2432             dx02             = _mm_sub_pd(ix0,jx2);
2433             dy02             = _mm_sub_pd(iy0,jy2);
2434             dz02             = _mm_sub_pd(iz0,jz2);
2435             dx10             = _mm_sub_pd(ix1,jx0);
2436             dy10             = _mm_sub_pd(iy1,jy0);
2437             dz10             = _mm_sub_pd(iz1,jz0);
2438             dx11             = _mm_sub_pd(ix1,jx1);
2439             dy11             = _mm_sub_pd(iy1,jy1);
2440             dz11             = _mm_sub_pd(iz1,jz1);
2441             dx12             = _mm_sub_pd(ix1,jx2);
2442             dy12             = _mm_sub_pd(iy1,jy2);
2443             dz12             = _mm_sub_pd(iz1,jz2);
2444             dx20             = _mm_sub_pd(ix2,jx0);
2445             dy20             = _mm_sub_pd(iy2,jy0);
2446             dz20             = _mm_sub_pd(iz2,jz0);
2447             dx21             = _mm_sub_pd(ix2,jx1);
2448             dy21             = _mm_sub_pd(iy2,jy1);
2449             dz21             = _mm_sub_pd(iz2,jz1);
2450             dx22             = _mm_sub_pd(ix2,jx2);
2451             dy22             = _mm_sub_pd(iy2,jy2);
2452             dz22             = _mm_sub_pd(iz2,jz2);
2453
2454             /* Calculate squared distance and things based on it */
2455             rsq00            = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
2456             rsq01            = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
2457             rsq02            = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
2458             rsq10            = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
2459             rsq11            = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
2460             rsq12            = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
2461             rsq20            = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
2462             rsq21            = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
2463             rsq22            = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
2464
2465             rinv00           = sse41_invsqrt_d(rsq00);
2466             rinv01           = sse41_invsqrt_d(rsq01);
2467             rinv02           = sse41_invsqrt_d(rsq02);
2468             rinv10           = sse41_invsqrt_d(rsq10);
2469             rinv11           = sse41_invsqrt_d(rsq11);
2470             rinv12           = sse41_invsqrt_d(rsq12);
2471             rinv20           = sse41_invsqrt_d(rsq20);
2472             rinv21           = sse41_invsqrt_d(rsq21);
2473             rinv22           = sse41_invsqrt_d(rsq22);
2474
2475             rinvsq00         = _mm_mul_pd(rinv00,rinv00);
2476             rinvsq01         = _mm_mul_pd(rinv01,rinv01);
2477             rinvsq02         = _mm_mul_pd(rinv02,rinv02);
2478             rinvsq10         = _mm_mul_pd(rinv10,rinv10);
2479             rinvsq11         = _mm_mul_pd(rinv11,rinv11);
2480             rinvsq12         = _mm_mul_pd(rinv12,rinv12);
2481             rinvsq20         = _mm_mul_pd(rinv20,rinv20);
2482             rinvsq21         = _mm_mul_pd(rinv21,rinv21);
2483             rinvsq22         = _mm_mul_pd(rinv22,rinv22);
2484
2485             fjx0             = _mm_setzero_pd();
2486             fjy0             = _mm_setzero_pd();
2487             fjz0             = _mm_setzero_pd();
2488             fjx1             = _mm_setzero_pd();
2489             fjy1             = _mm_setzero_pd();
2490             fjz1             = _mm_setzero_pd();
2491             fjx2             = _mm_setzero_pd();
2492             fjy2             = _mm_setzero_pd();
2493             fjz2             = _mm_setzero_pd();
2494
2495             /**************************
2496              * CALCULATE INTERACTIONS *
2497              **************************/
2498
2499             if (gmx_mm_any_lt(rsq00,rcutoff2))
2500             {
2501
2502             r00              = _mm_mul_pd(rsq00,rinv00);
2503
2504             /* EWALD ELECTROSTATICS */
2505
2506             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2507             ewrt             = _mm_mul_pd(r00,ewtabscale);
2508             ewitab           = _mm_cvttpd_epi32(ewrt);
2509             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2510             ewitab           = _mm_slli_epi32(ewitab,2);
2511             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2512             ewtabD           = _mm_setzero_pd();
2513             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2514             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2515             ewtabFn          = _mm_setzero_pd();
2516             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2517             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2518             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2519             velec            = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
2520             felec            = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
2521
2522             /* LENNARD-JONES DISPERSION/REPULSION */
2523
2524             rinvsix          = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
2525             vvdw6            = _mm_mul_pd(c6_00,rinvsix);
2526             vvdw12           = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
2527             vvdw             = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
2528             fvdw             = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
2529
2530             d                = _mm_sub_pd(r00,rswitch);
2531             d                = _mm_max_pd(d,_mm_setzero_pd());
2532             d2               = _mm_mul_pd(d,d);
2533             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2534
2535             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2536
2537             /* Evaluate switch function */
2538             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2539             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(velec,dsw)) );
2540             fvdw             = _mm_sub_pd( _mm_mul_pd(fvdw,sw) , _mm_mul_pd(rinv00,_mm_mul_pd(vvdw,dsw)) );
2541             cutoff_mask      = _mm_cmplt_pd(rsq00,rcutoff2);
2542
2543             fscal            = _mm_add_pd(felec,fvdw);
2544
2545             fscal            = _mm_and_pd(fscal,cutoff_mask);
2546
2547             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2548
2549             /* Calculate temporary vectorial force */
2550             tx               = _mm_mul_pd(fscal,dx00);
2551             ty               = _mm_mul_pd(fscal,dy00);
2552             tz               = _mm_mul_pd(fscal,dz00);
2553
2554             /* Update vectorial force */
2555             fix0             = _mm_add_pd(fix0,tx);
2556             fiy0             = _mm_add_pd(fiy0,ty);
2557             fiz0             = _mm_add_pd(fiz0,tz);
2558
2559             fjx0             = _mm_add_pd(fjx0,tx);
2560             fjy0             = _mm_add_pd(fjy0,ty);
2561             fjz0             = _mm_add_pd(fjz0,tz);
2562
2563             }
2564
2565             /**************************
2566              * CALCULATE INTERACTIONS *
2567              **************************/
2568
2569             if (gmx_mm_any_lt(rsq01,rcutoff2))
2570             {
2571
2572             r01              = _mm_mul_pd(rsq01,rinv01);
2573
2574             /* EWALD ELECTROSTATICS */
2575
2576             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2577             ewrt             = _mm_mul_pd(r01,ewtabscale);
2578             ewitab           = _mm_cvttpd_epi32(ewrt);
2579             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2580             ewitab           = _mm_slli_epi32(ewitab,2);
2581             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2582             ewtabD           = _mm_setzero_pd();
2583             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2584             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2585             ewtabFn          = _mm_setzero_pd();
2586             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2587             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2588             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2589             velec            = _mm_mul_pd(qq01,_mm_sub_pd(rinv01,velec));
2590             felec            = _mm_mul_pd(_mm_mul_pd(qq01,rinv01),_mm_sub_pd(rinvsq01,felec));
2591
2592             d                = _mm_sub_pd(r01,rswitch);
2593             d                = _mm_max_pd(d,_mm_setzero_pd());
2594             d2               = _mm_mul_pd(d,d);
2595             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2596
2597             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2598
2599             /* Evaluate switch function */
2600             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2601             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv01,_mm_mul_pd(velec,dsw)) );
2602             cutoff_mask      = _mm_cmplt_pd(rsq01,rcutoff2);
2603
2604             fscal            = felec;
2605
2606             fscal            = _mm_and_pd(fscal,cutoff_mask);
2607
2608             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2609
2610             /* Calculate temporary vectorial force */
2611             tx               = _mm_mul_pd(fscal,dx01);
2612             ty               = _mm_mul_pd(fscal,dy01);
2613             tz               = _mm_mul_pd(fscal,dz01);
2614
2615             /* Update vectorial force */
2616             fix0             = _mm_add_pd(fix0,tx);
2617             fiy0             = _mm_add_pd(fiy0,ty);
2618             fiz0             = _mm_add_pd(fiz0,tz);
2619
2620             fjx1             = _mm_add_pd(fjx1,tx);
2621             fjy1             = _mm_add_pd(fjy1,ty);
2622             fjz1             = _mm_add_pd(fjz1,tz);
2623
2624             }
2625
2626             /**************************
2627              * CALCULATE INTERACTIONS *
2628              **************************/
2629
2630             if (gmx_mm_any_lt(rsq02,rcutoff2))
2631             {
2632
2633             r02              = _mm_mul_pd(rsq02,rinv02);
2634
2635             /* EWALD ELECTROSTATICS */
2636
2637             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2638             ewrt             = _mm_mul_pd(r02,ewtabscale);
2639             ewitab           = _mm_cvttpd_epi32(ewrt);
2640             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2641             ewitab           = _mm_slli_epi32(ewitab,2);
2642             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2643             ewtabD           = _mm_setzero_pd();
2644             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2645             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2646             ewtabFn          = _mm_setzero_pd();
2647             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2648             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2649             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2650             velec            = _mm_mul_pd(qq02,_mm_sub_pd(rinv02,velec));
2651             felec            = _mm_mul_pd(_mm_mul_pd(qq02,rinv02),_mm_sub_pd(rinvsq02,felec));
2652
2653             d                = _mm_sub_pd(r02,rswitch);
2654             d                = _mm_max_pd(d,_mm_setzero_pd());
2655             d2               = _mm_mul_pd(d,d);
2656             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2657
2658             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2659
2660             /* Evaluate switch function */
2661             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2662             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv02,_mm_mul_pd(velec,dsw)) );
2663             cutoff_mask      = _mm_cmplt_pd(rsq02,rcutoff2);
2664
2665             fscal            = felec;
2666
2667             fscal            = _mm_and_pd(fscal,cutoff_mask);
2668
2669             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2670
2671             /* Calculate temporary vectorial force */
2672             tx               = _mm_mul_pd(fscal,dx02);
2673             ty               = _mm_mul_pd(fscal,dy02);
2674             tz               = _mm_mul_pd(fscal,dz02);
2675
2676             /* Update vectorial force */
2677             fix0             = _mm_add_pd(fix0,tx);
2678             fiy0             = _mm_add_pd(fiy0,ty);
2679             fiz0             = _mm_add_pd(fiz0,tz);
2680
2681             fjx2             = _mm_add_pd(fjx2,tx);
2682             fjy2             = _mm_add_pd(fjy2,ty);
2683             fjz2             = _mm_add_pd(fjz2,tz);
2684
2685             }
2686
2687             /**************************
2688              * CALCULATE INTERACTIONS *
2689              **************************/
2690
2691             if (gmx_mm_any_lt(rsq10,rcutoff2))
2692             {
2693
2694             r10              = _mm_mul_pd(rsq10,rinv10);
2695
2696             /* EWALD ELECTROSTATICS */
2697
2698             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2699             ewrt             = _mm_mul_pd(r10,ewtabscale);
2700             ewitab           = _mm_cvttpd_epi32(ewrt);
2701             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2702             ewitab           = _mm_slli_epi32(ewitab,2);
2703             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2704             ewtabD           = _mm_setzero_pd();
2705             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2706             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2707             ewtabFn          = _mm_setzero_pd();
2708             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2709             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2710             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2711             velec            = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
2712             felec            = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
2713
2714             d                = _mm_sub_pd(r10,rswitch);
2715             d                = _mm_max_pd(d,_mm_setzero_pd());
2716             d2               = _mm_mul_pd(d,d);
2717             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2718
2719             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2720
2721             /* Evaluate switch function */
2722             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2723             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv10,_mm_mul_pd(velec,dsw)) );
2724             cutoff_mask      = _mm_cmplt_pd(rsq10,rcutoff2);
2725
2726             fscal            = felec;
2727
2728             fscal            = _mm_and_pd(fscal,cutoff_mask);
2729
2730             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2731
2732             /* Calculate temporary vectorial force */
2733             tx               = _mm_mul_pd(fscal,dx10);
2734             ty               = _mm_mul_pd(fscal,dy10);
2735             tz               = _mm_mul_pd(fscal,dz10);
2736
2737             /* Update vectorial force */
2738             fix1             = _mm_add_pd(fix1,tx);
2739             fiy1             = _mm_add_pd(fiy1,ty);
2740             fiz1             = _mm_add_pd(fiz1,tz);
2741
2742             fjx0             = _mm_add_pd(fjx0,tx);
2743             fjy0             = _mm_add_pd(fjy0,ty);
2744             fjz0             = _mm_add_pd(fjz0,tz);
2745
2746             }
2747
2748             /**************************
2749              * CALCULATE INTERACTIONS *
2750              **************************/
2751
2752             if (gmx_mm_any_lt(rsq11,rcutoff2))
2753             {
2754
2755             r11              = _mm_mul_pd(rsq11,rinv11);
2756
2757             /* EWALD ELECTROSTATICS */
2758
2759             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2760             ewrt             = _mm_mul_pd(r11,ewtabscale);
2761             ewitab           = _mm_cvttpd_epi32(ewrt);
2762             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2763             ewitab           = _mm_slli_epi32(ewitab,2);
2764             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2765             ewtabD           = _mm_setzero_pd();
2766             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2767             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2768             ewtabFn          = _mm_setzero_pd();
2769             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2770             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2771             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2772             velec            = _mm_mul_pd(qq11,_mm_sub_pd(rinv11,velec));
2773             felec            = _mm_mul_pd(_mm_mul_pd(qq11,rinv11),_mm_sub_pd(rinvsq11,felec));
2774
2775             d                = _mm_sub_pd(r11,rswitch);
2776             d                = _mm_max_pd(d,_mm_setzero_pd());
2777             d2               = _mm_mul_pd(d,d);
2778             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2779
2780             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2781
2782             /* Evaluate switch function */
2783             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2784             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv11,_mm_mul_pd(velec,dsw)) );
2785             cutoff_mask      = _mm_cmplt_pd(rsq11,rcutoff2);
2786
2787             fscal            = felec;
2788
2789             fscal            = _mm_and_pd(fscal,cutoff_mask);
2790
2791             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2792
2793             /* Calculate temporary vectorial force */
2794             tx               = _mm_mul_pd(fscal,dx11);
2795             ty               = _mm_mul_pd(fscal,dy11);
2796             tz               = _mm_mul_pd(fscal,dz11);
2797
2798             /* Update vectorial force */
2799             fix1             = _mm_add_pd(fix1,tx);
2800             fiy1             = _mm_add_pd(fiy1,ty);
2801             fiz1             = _mm_add_pd(fiz1,tz);
2802
2803             fjx1             = _mm_add_pd(fjx1,tx);
2804             fjy1             = _mm_add_pd(fjy1,ty);
2805             fjz1             = _mm_add_pd(fjz1,tz);
2806
2807             }
2808
2809             /**************************
2810              * CALCULATE INTERACTIONS *
2811              **************************/
2812
2813             if (gmx_mm_any_lt(rsq12,rcutoff2))
2814             {
2815
2816             r12              = _mm_mul_pd(rsq12,rinv12);
2817
2818             /* EWALD ELECTROSTATICS */
2819
2820             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2821             ewrt             = _mm_mul_pd(r12,ewtabscale);
2822             ewitab           = _mm_cvttpd_epi32(ewrt);
2823             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2824             ewitab           = _mm_slli_epi32(ewitab,2);
2825             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2826             ewtabD           = _mm_setzero_pd();
2827             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2828             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2829             ewtabFn          = _mm_setzero_pd();
2830             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2831             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2832             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2833             velec            = _mm_mul_pd(qq12,_mm_sub_pd(rinv12,velec));
2834             felec            = _mm_mul_pd(_mm_mul_pd(qq12,rinv12),_mm_sub_pd(rinvsq12,felec));
2835
2836             d                = _mm_sub_pd(r12,rswitch);
2837             d                = _mm_max_pd(d,_mm_setzero_pd());
2838             d2               = _mm_mul_pd(d,d);
2839             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2840
2841             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2842
2843             /* Evaluate switch function */
2844             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2845             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv12,_mm_mul_pd(velec,dsw)) );
2846             cutoff_mask      = _mm_cmplt_pd(rsq12,rcutoff2);
2847
2848             fscal            = felec;
2849
2850             fscal            = _mm_and_pd(fscal,cutoff_mask);
2851
2852             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2853
2854             /* Calculate temporary vectorial force */
2855             tx               = _mm_mul_pd(fscal,dx12);
2856             ty               = _mm_mul_pd(fscal,dy12);
2857             tz               = _mm_mul_pd(fscal,dz12);
2858
2859             /* Update vectorial force */
2860             fix1             = _mm_add_pd(fix1,tx);
2861             fiy1             = _mm_add_pd(fiy1,ty);
2862             fiz1             = _mm_add_pd(fiz1,tz);
2863
2864             fjx2             = _mm_add_pd(fjx2,tx);
2865             fjy2             = _mm_add_pd(fjy2,ty);
2866             fjz2             = _mm_add_pd(fjz2,tz);
2867
2868             }
2869
2870             /**************************
2871              * CALCULATE INTERACTIONS *
2872              **************************/
2873
2874             if (gmx_mm_any_lt(rsq20,rcutoff2))
2875             {
2876
2877             r20              = _mm_mul_pd(rsq20,rinv20);
2878
2879             /* EWALD ELECTROSTATICS */
2880
2881             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2882             ewrt             = _mm_mul_pd(r20,ewtabscale);
2883             ewitab           = _mm_cvttpd_epi32(ewrt);
2884             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2885             ewitab           = _mm_slli_epi32(ewitab,2);
2886             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2887             ewtabD           = _mm_setzero_pd();
2888             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2889             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2890             ewtabFn          = _mm_setzero_pd();
2891             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2892             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2893             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2894             velec            = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
2895             felec            = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
2896
2897             d                = _mm_sub_pd(r20,rswitch);
2898             d                = _mm_max_pd(d,_mm_setzero_pd());
2899             d2               = _mm_mul_pd(d,d);
2900             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2901
2902             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2903
2904             /* Evaluate switch function */
2905             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2906             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv20,_mm_mul_pd(velec,dsw)) );
2907             cutoff_mask      = _mm_cmplt_pd(rsq20,rcutoff2);
2908
2909             fscal            = felec;
2910
2911             fscal            = _mm_and_pd(fscal,cutoff_mask);
2912
2913             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2914
2915             /* Calculate temporary vectorial force */
2916             tx               = _mm_mul_pd(fscal,dx20);
2917             ty               = _mm_mul_pd(fscal,dy20);
2918             tz               = _mm_mul_pd(fscal,dz20);
2919
2920             /* Update vectorial force */
2921             fix2             = _mm_add_pd(fix2,tx);
2922             fiy2             = _mm_add_pd(fiy2,ty);
2923             fiz2             = _mm_add_pd(fiz2,tz);
2924
2925             fjx0             = _mm_add_pd(fjx0,tx);
2926             fjy0             = _mm_add_pd(fjy0,ty);
2927             fjz0             = _mm_add_pd(fjz0,tz);
2928
2929             }
2930
2931             /**************************
2932              * CALCULATE INTERACTIONS *
2933              **************************/
2934
2935             if (gmx_mm_any_lt(rsq21,rcutoff2))
2936             {
2937
2938             r21              = _mm_mul_pd(rsq21,rinv21);
2939
2940             /* EWALD ELECTROSTATICS */
2941
2942             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
2943             ewrt             = _mm_mul_pd(r21,ewtabscale);
2944             ewitab           = _mm_cvttpd_epi32(ewrt);
2945             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
2946             ewitab           = _mm_slli_epi32(ewitab,2);
2947             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
2948             ewtabD           = _mm_setzero_pd();
2949             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
2950             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
2951             ewtabFn          = _mm_setzero_pd();
2952             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
2953             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
2954             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
2955             velec            = _mm_mul_pd(qq21,_mm_sub_pd(rinv21,velec));
2956             felec            = _mm_mul_pd(_mm_mul_pd(qq21,rinv21),_mm_sub_pd(rinvsq21,felec));
2957
2958             d                = _mm_sub_pd(r21,rswitch);
2959             d                = _mm_max_pd(d,_mm_setzero_pd());
2960             d2               = _mm_mul_pd(d,d);
2961             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
2962
2963             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
2964
2965             /* Evaluate switch function */
2966             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
2967             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv21,_mm_mul_pd(velec,dsw)) );
2968             cutoff_mask      = _mm_cmplt_pd(rsq21,rcutoff2);
2969
2970             fscal            = felec;
2971
2972             fscal            = _mm_and_pd(fscal,cutoff_mask);
2973
2974             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2975
2976             /* Calculate temporary vectorial force */
2977             tx               = _mm_mul_pd(fscal,dx21);
2978             ty               = _mm_mul_pd(fscal,dy21);
2979             tz               = _mm_mul_pd(fscal,dz21);
2980
2981             /* Update vectorial force */
2982             fix2             = _mm_add_pd(fix2,tx);
2983             fiy2             = _mm_add_pd(fiy2,ty);
2984             fiz2             = _mm_add_pd(fiz2,tz);
2985
2986             fjx1             = _mm_add_pd(fjx1,tx);
2987             fjy1             = _mm_add_pd(fjy1,ty);
2988             fjz1             = _mm_add_pd(fjz1,tz);
2989
2990             }
2991
2992             /**************************
2993              * CALCULATE INTERACTIONS *
2994              **************************/
2995
2996             if (gmx_mm_any_lt(rsq22,rcutoff2))
2997             {
2998
2999             r22              = _mm_mul_pd(rsq22,rinv22);
3000
3001             /* EWALD ELECTROSTATICS */
3002
3003             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
3004             ewrt             = _mm_mul_pd(r22,ewtabscale);
3005             ewitab           = _mm_cvttpd_epi32(ewrt);
3006             eweps            = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
3007             ewitab           = _mm_slli_epi32(ewitab,2);
3008             ewtabF           = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
3009             ewtabD           = _mm_setzero_pd();
3010             GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
3011             ewtabV           = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
3012             ewtabFn          = _mm_setzero_pd();
3013             GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
3014             felec            = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
3015             velec            = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
3016             velec            = _mm_mul_pd(qq22,_mm_sub_pd(rinv22,velec));
3017             felec            = _mm_mul_pd(_mm_mul_pd(qq22,rinv22),_mm_sub_pd(rinvsq22,felec));
3018
3019             d                = _mm_sub_pd(r22,rswitch);
3020             d                = _mm_max_pd(d,_mm_setzero_pd());
3021             d2               = _mm_mul_pd(d,d);
3022             sw               = _mm_add_pd(one,_mm_mul_pd(d2,_mm_mul_pd(d,_mm_add_pd(swV3,_mm_mul_pd(d,_mm_add_pd(swV4,_mm_mul_pd(d,swV5)))))));
3023
3024             dsw              = _mm_mul_pd(d2,_mm_add_pd(swF2,_mm_mul_pd(d,_mm_add_pd(swF3,_mm_mul_pd(d,swF4)))));
3025
3026             /* Evaluate switch function */
3027             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
3028             felec            = _mm_sub_pd( _mm_mul_pd(felec,sw) , _mm_mul_pd(rinv22,_mm_mul_pd(velec,dsw)) );
3029             cutoff_mask      = _mm_cmplt_pd(rsq22,rcutoff2);
3030
3031             fscal            = felec;
3032
3033             fscal            = _mm_and_pd(fscal,cutoff_mask);
3034
3035             fscal            = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
3036
3037             /* Calculate temporary vectorial force */
3038             tx               = _mm_mul_pd(fscal,dx22);
3039             ty               = _mm_mul_pd(fscal,dy22);
3040             tz               = _mm_mul_pd(fscal,dz22);
3041
3042             /* Update vectorial force */
3043             fix2             = _mm_add_pd(fix2,tx);
3044             fiy2             = _mm_add_pd(fiy2,ty);
3045             fiz2             = _mm_add_pd(fiz2,tz);
3046
3047             fjx2             = _mm_add_pd(fjx2,tx);
3048             fjy2             = _mm_add_pd(fjy2,ty);
3049             fjz2             = _mm_add_pd(fjz2,tz);
3050
3051             }
3052
3053             gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
3054
3055             /* Inner loop uses 573 flops */
3056         }
3057
3058         /* End of innermost loop */
3059
3060         gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
3061                                               f+i_coord_offset,fshift+i_shift_offset);
3062
3063         /* Increment number of inner iterations */
3064         inneriter                  += j_index_end - j_index_start;
3065
3066         /* Outer loop uses 18 flops */
3067     }
3068
3069     /* Increment number of outer iterations */
3070     outeriter        += nri;
3071
3072     /* Update outer/inner flops */
3073
3074     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*573);
3075 }