src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRF_VdwLJ_GeomW3W3_sse2_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse2_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRF_VdwLJ_GeomW3W3_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     int              nvdwtype;
 109     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 110     int              *vdwtype;
 111     real             *vdwparam;
 112     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 113     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 114     __m128           dummy_mask,cutoff_mask;
 115     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 116     __m128           one     = _mm_set1_ps(1.0);
 117     __m128           two     = _mm_set1_ps(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_ps(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = _mm_set1_ps(fr->ic->k_rf);
 132     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 133     crf              = _mm_set1_ps(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 141     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 142     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = _mm_set1_ps(charge[inr+0]);
 146     jq1              = _mm_set1_ps(charge[inr+1]);
 147     jq2              = _mm_set1_ps(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _mm_mul_ps(iq0,jq0);
 150     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq01             = _mm_mul_ps(iq0,jq1);
 153     qq02             = _mm_mul_ps(iq0,jq2);
 154     qq10             = _mm_mul_ps(iq1,jq0);
 155     qq11             = _mm_mul_ps(iq1,jq1);
 156     qq12             = _mm_mul_ps(iq1,jq2);
 157     qq20             = _mm_mul_ps(iq2,jq0);
 158     qq21             = _mm_mul_ps(iq2,jq1);
 159     qq22             = _mm_mul_ps(iq2,jq2);
 160
 161     /* Avoid stupid compiler warnings */
 162     jnrA = jnrB = jnrC = jnrD = 0;
 163     j_coord_offsetA = 0;
 164     j_coord_offsetB = 0;
 165     j_coord_offsetC = 0;
 166     j_coord_offsetD = 0;
 167
 168     outeriter        = 0;
 169     inneriter        = 0;
 170
 171     for(iidx=0;iidx<4*DIM;iidx++)
 172     {
 173         scratch[iidx] = 0.0;
 174     }
 175
 176     /* Start outer loop over neighborlists */
 177     for(iidx=0; iidx<nri; iidx++)
 178     {
 179         /* Load shift vector for this list */
 180         i_shift_offset   = DIM*shiftidx[iidx];
 181
 182         /* Load limits for loop over neighbors */
 183         j_index_start    = jindex[iidx];
 184         j_index_end      = jindex[iidx+1];
 185
 186         /* Get outer coordinate index */
 187         inr              = iinr[iidx];
 188         i_coord_offset   = DIM*inr;
 189
 190         /* Load i particle coords and add shift vector */
 191         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 192                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 193
 194         fix0             = _mm_setzero_ps();
 195         fiy0             = _mm_setzero_ps();
 196         fiz0             = _mm_setzero_ps();
 197         fix1             = _mm_setzero_ps();
 198         fiy1             = _mm_setzero_ps();
 199         fiz1             = _mm_setzero_ps();
 200         fix2             = _mm_setzero_ps();
 201         fiy2             = _mm_setzero_ps();
 202         fiz2             = _mm_setzero_ps();
 203
 204         /* Reset potential sums */
 205         velecsum         = _mm_setzero_ps();
 206         vvdwsum          = _mm_setzero_ps();
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 210         {
 211
 212             /* Get j neighbor index, and coordinate index */
 213             jnrA             = jjnr[jidx];
 214             jnrB             = jjnr[jidx+1];
 215             jnrC             = jjnr[jidx+2];
 216             jnrD             = jjnr[jidx+3];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219             j_coord_offsetC  = DIM*jnrC;
 220             j_coord_offsetD  = DIM*jnrD;
 221
 222             /* load j atom coordinates */
 223             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 224                                               x+j_coord_offsetC,x+j_coord_offsetD,
 225                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 226
 227             /* Calculate displacement vector */
 228             dx00             = _mm_sub_ps(ix0,jx0);
 229             dy00             = _mm_sub_ps(iy0,jy0);
 230             dz00             = _mm_sub_ps(iz0,jz0);
 231             dx01             = _mm_sub_ps(ix0,jx1);
 232             dy01             = _mm_sub_ps(iy0,jy1);
 233             dz01             = _mm_sub_ps(iz0,jz1);
 234             dx02             = _mm_sub_ps(ix0,jx2);
 235             dy02             = _mm_sub_ps(iy0,jy2);
 236             dz02             = _mm_sub_ps(iz0,jz2);
 237             dx10             = _mm_sub_ps(ix1,jx0);
 238             dy10             = _mm_sub_ps(iy1,jy0);
 239             dz10             = _mm_sub_ps(iz1,jz0);
 240             dx11             = _mm_sub_ps(ix1,jx1);
 241             dy11             = _mm_sub_ps(iy1,jy1);
 242             dz11             = _mm_sub_ps(iz1,jz1);
 243             dx12             = _mm_sub_ps(ix1,jx2);
 244             dy12             = _mm_sub_ps(iy1,jy2);
 245             dz12             = _mm_sub_ps(iz1,jz2);
 246             dx20             = _mm_sub_ps(ix2,jx0);
 247             dy20             = _mm_sub_ps(iy2,jy0);
 248             dz20             = _mm_sub_ps(iz2,jz0);
 249             dx21             = _mm_sub_ps(ix2,jx1);
 250             dy21             = _mm_sub_ps(iy2,jy1);
 251             dz21             = _mm_sub_ps(iz2,jz1);
 252             dx22             = _mm_sub_ps(ix2,jx2);
 253             dy22             = _mm_sub_ps(iy2,jy2);
 254             dz22             = _mm_sub_ps(iz2,jz2);
 255
 256             /* Calculate squared distance and things based on it */
 257             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 258             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 259             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 260             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 261             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 262             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 263             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 264             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 265             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 266
 267             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 268             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 269             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 270             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 271             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 272             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 273             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 274             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 275             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 276
 277             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 278             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 279             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 280             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 281             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 282             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 283             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 284             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 285             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 286
 287             fjx0             = _mm_setzero_ps();
 288             fjy0             = _mm_setzero_ps();
 289             fjz0             = _mm_setzero_ps();
 290             fjx1             = _mm_setzero_ps();
 291             fjy1             = _mm_setzero_ps();
 292             fjz1             = _mm_setzero_ps();
 293             fjx2             = _mm_setzero_ps();
 294             fjy2             = _mm_setzero_ps();
 295             fjz2             = _mm_setzero_ps();
 296
 297             /**************************
 298              * CALCULATE INTERACTIONS *
 299              **************************/
 300
 301             /* REACTION-FIELD ELECTROSTATICS */
 302             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 303             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 304
 305             /* LENNARD-JONES DISPERSION/REPULSION */
 306
 307             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 308             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 309             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 310             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 311             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 312
 313             /* Update potential sum for this i atom from the interaction with this j atom. */
 314             velecsum         = _mm_add_ps(velecsum,velec);
 315             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 316
 317             fscal            = _mm_add_ps(felec,fvdw);
 318
 319             /* Calculate temporary vectorial force */
 320             tx               = _mm_mul_ps(fscal,dx00);
 321             ty               = _mm_mul_ps(fscal,dy00);
 322             tz               = _mm_mul_ps(fscal,dz00);
 323
 324             /* Update vectorial force */
 325             fix0             = _mm_add_ps(fix0,tx);
 326             fiy0             = _mm_add_ps(fiy0,ty);
 327             fiz0             = _mm_add_ps(fiz0,tz);
 328
 329             fjx0             = _mm_add_ps(fjx0,tx);
 330             fjy0             = _mm_add_ps(fjy0,ty);
 331             fjz0             = _mm_add_ps(fjz0,tz);
 332
 333             /**************************
 334              * CALCULATE INTERACTIONS *
 335              **************************/
 336
 337             /* REACTION-FIELD ELECTROSTATICS */
 338             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 339             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 340
 341             /* Update potential sum for this i atom from the interaction with this j atom. */
 342             velecsum         = _mm_add_ps(velecsum,velec);
 343
 344             fscal            = felec;
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = _mm_mul_ps(fscal,dx01);
 348             ty               = _mm_mul_ps(fscal,dy01);
 349             tz               = _mm_mul_ps(fscal,dz01);
 350
 351             /* Update vectorial force */
 352             fix0             = _mm_add_ps(fix0,tx);
 353             fiy0             = _mm_add_ps(fiy0,ty);
 354             fiz0             = _mm_add_ps(fiz0,tz);
 355
 356             fjx1             = _mm_add_ps(fjx1,tx);
 357             fjy1             = _mm_add_ps(fjy1,ty);
 358             fjz1             = _mm_add_ps(fjz1,tz);
 359
 360             /**************************
 361              * CALCULATE INTERACTIONS *
 362              **************************/
 363
 364             /* REACTION-FIELD ELECTROSTATICS */
 365             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 366             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 367
 368             /* Update potential sum for this i atom from the interaction with this j atom. */
 369             velecsum         = _mm_add_ps(velecsum,velec);
 370
 371             fscal            = felec;
 372
 373             /* Calculate temporary vectorial force */
 374             tx               = _mm_mul_ps(fscal,dx02);
 375             ty               = _mm_mul_ps(fscal,dy02);
 376             tz               = _mm_mul_ps(fscal,dz02);
 377
 378             /* Update vectorial force */
 379             fix0             = _mm_add_ps(fix0,tx);
 380             fiy0             = _mm_add_ps(fiy0,ty);
 381             fiz0             = _mm_add_ps(fiz0,tz);
 382
 383             fjx2             = _mm_add_ps(fjx2,tx);
 384             fjy2             = _mm_add_ps(fjy2,ty);
 385             fjz2             = _mm_add_ps(fjz2,tz);
 386
 387             /**************************
 388              * CALCULATE INTERACTIONS *
 389              **************************/
 390
 391             /* REACTION-FIELD ELECTROSTATICS */
 392             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 393             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 394
 395             /* Update potential sum for this i atom from the interaction with this j atom. */
 396             velecsum         = _mm_add_ps(velecsum,velec);
 397
 398             fscal            = felec;
 399
 400             /* Calculate temporary vectorial force */
 401             tx               = _mm_mul_ps(fscal,dx10);
 402             ty               = _mm_mul_ps(fscal,dy10);
 403             tz               = _mm_mul_ps(fscal,dz10);
 404
 405             /* Update vectorial force */
 406             fix1             = _mm_add_ps(fix1,tx);
 407             fiy1             = _mm_add_ps(fiy1,ty);
 408             fiz1             = _mm_add_ps(fiz1,tz);
 409
 410             fjx0             = _mm_add_ps(fjx0,tx);
 411             fjy0             = _mm_add_ps(fjy0,ty);
 412             fjz0             = _mm_add_ps(fjz0,tz);
 413
 414             /**************************
 415              * CALCULATE INTERACTIONS *
 416              **************************/
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 420             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 421
 422             /* Update potential sum for this i atom from the interaction with this j atom. */
 423             velecsum         = _mm_add_ps(velecsum,velec);
 424
 425             fscal            = felec;
 426
 427             /* Calculate temporary vectorial force */
 428             tx               = _mm_mul_ps(fscal,dx11);
 429             ty               = _mm_mul_ps(fscal,dy11);
 430             tz               = _mm_mul_ps(fscal,dz11);
 431
 432             /* Update vectorial force */
 433             fix1             = _mm_add_ps(fix1,tx);
 434             fiy1             = _mm_add_ps(fiy1,ty);
 435             fiz1             = _mm_add_ps(fiz1,tz);
 436
 437             fjx1             = _mm_add_ps(fjx1,tx);
 438             fjy1             = _mm_add_ps(fjy1,ty);
 439             fjz1             = _mm_add_ps(fjz1,tz);
 440
 441             /**************************
 442              * CALCULATE INTERACTIONS *
 443              **************************/
 444
 445             /* REACTION-FIELD ELECTROSTATICS */
 446             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 447             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 448
 449             /* Update potential sum for this i atom from the interaction with this j atom. */
 450             velecsum         = _mm_add_ps(velecsum,velec);
 451
 452             fscal            = felec;
 453
 454             /* Calculate temporary vectorial force */
 455             tx               = _mm_mul_ps(fscal,dx12);
 456             ty               = _mm_mul_ps(fscal,dy12);
 457             tz               = _mm_mul_ps(fscal,dz12);
 458
 459             /* Update vectorial force */
 460             fix1             = _mm_add_ps(fix1,tx);
 461             fiy1             = _mm_add_ps(fiy1,ty);
 462             fiz1             = _mm_add_ps(fiz1,tz);
 463
 464             fjx2             = _mm_add_ps(fjx2,tx);
 465             fjy2             = _mm_add_ps(fjy2,ty);
 466             fjz2             = _mm_add_ps(fjz2,tz);
 467
 468             /**************************
 469              * CALCULATE INTERACTIONS *
 470              **************************/
 471
 472             /* REACTION-FIELD ELECTROSTATICS */
 473             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 474             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 475
 476             /* Update potential sum for this i atom from the interaction with this j atom. */
 477             velecsum         = _mm_add_ps(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             /* Calculate temporary vectorial force */
 482             tx               = _mm_mul_ps(fscal,dx20);
 483             ty               = _mm_mul_ps(fscal,dy20);
 484             tz               = _mm_mul_ps(fscal,dz20);
 485
 486             /* Update vectorial force */
 487             fix2             = _mm_add_ps(fix2,tx);
 488             fiy2             = _mm_add_ps(fiy2,ty);
 489             fiz2             = _mm_add_ps(fiz2,tz);
 490
 491             fjx0             = _mm_add_ps(fjx0,tx);
 492             fjy0             = _mm_add_ps(fjy0,ty);
 493             fjz0             = _mm_add_ps(fjz0,tz);
 494
 495             /**************************
 496              * CALCULATE INTERACTIONS *
 497              **************************/
 498
 499             /* REACTION-FIELD ELECTROSTATICS */
 500             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 501             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 502
 503             /* Update potential sum for this i atom from the interaction with this j atom. */
 504             velecsum         = _mm_add_ps(velecsum,velec);
 505
 506             fscal            = felec;
 507
 508             /* Calculate temporary vectorial force */
 509             tx               = _mm_mul_ps(fscal,dx21);
 510             ty               = _mm_mul_ps(fscal,dy21);
 511             tz               = _mm_mul_ps(fscal,dz21);
 512
 513             /* Update vectorial force */
 514             fix2             = _mm_add_ps(fix2,tx);
 515             fiy2             = _mm_add_ps(fiy2,ty);
 516             fiz2             = _mm_add_ps(fiz2,tz);
 517
 518             fjx1             = _mm_add_ps(fjx1,tx);
 519             fjy1             = _mm_add_ps(fjy1,ty);
 520             fjz1             = _mm_add_ps(fjz1,tz);
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             /* REACTION-FIELD ELECTROSTATICS */
 527             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 528             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 529
 530             /* Update potential sum for this i atom from the interaction with this j atom. */
 531             velecsum         = _mm_add_ps(velecsum,velec);
 532
 533             fscal            = felec;
 534
 535             /* Calculate temporary vectorial force */
 536             tx               = _mm_mul_ps(fscal,dx22);
 537             ty               = _mm_mul_ps(fscal,dy22);
 538             tz               = _mm_mul_ps(fscal,dz22);
 539
 540             /* Update vectorial force */
 541             fix2             = _mm_add_ps(fix2,tx);
 542             fiy2             = _mm_add_ps(fiy2,ty);
 543             fiz2             = _mm_add_ps(fiz2,tz);
 544
 545             fjx2             = _mm_add_ps(fjx2,tx);
 546             fjy2             = _mm_add_ps(fjy2,ty);
 547             fjz2             = _mm_add_ps(fjz2,tz);
 548
 549             fjptrA             = f+j_coord_offsetA;
 550             fjptrB             = f+j_coord_offsetB;
 551             fjptrC             = f+j_coord_offsetC;
 552             fjptrD             = f+j_coord_offsetD;
 553
 554             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 555                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 556
 557             /* Inner loop uses 300 flops */
 558         }
 559
 560         if(jidx<j_index_end)
 561         {
 562
 563             /* Get j neighbor index, and coordinate index */
 564             jnrlistA         = jjnr[jidx];
 565             jnrlistB         = jjnr[jidx+1];
 566             jnrlistC         = jjnr[jidx+2];
 567             jnrlistD         = jjnr[jidx+3];
 568             /* Sign of each element will be negative for non-real atoms.
 569              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 570              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 571              */
 572             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 573             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 574             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 575             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 576             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 577             j_coord_offsetA  = DIM*jnrA;
 578             j_coord_offsetB  = DIM*jnrB;
 579             j_coord_offsetC  = DIM*jnrC;
 580             j_coord_offsetD  = DIM*jnrD;
 581
 582             /* load j atom coordinates */
 583             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 584                                               x+j_coord_offsetC,x+j_coord_offsetD,
 585                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 586
 587             /* Calculate displacement vector */
 588             dx00             = _mm_sub_ps(ix0,jx0);
 589             dy00             = _mm_sub_ps(iy0,jy0);
 590             dz00             = _mm_sub_ps(iz0,jz0);
 591             dx01             = _mm_sub_ps(ix0,jx1);
 592             dy01             = _mm_sub_ps(iy0,jy1);
 593             dz01             = _mm_sub_ps(iz0,jz1);
 594             dx02             = _mm_sub_ps(ix0,jx2);
 595             dy02             = _mm_sub_ps(iy0,jy2);
 596             dz02             = _mm_sub_ps(iz0,jz2);
 597             dx10             = _mm_sub_ps(ix1,jx0);
 598             dy10             = _mm_sub_ps(iy1,jy0);
 599             dz10             = _mm_sub_ps(iz1,jz0);
 600             dx11             = _mm_sub_ps(ix1,jx1);
 601             dy11             = _mm_sub_ps(iy1,jy1);
 602             dz11             = _mm_sub_ps(iz1,jz1);
 603             dx12             = _mm_sub_ps(ix1,jx2);
 604             dy12             = _mm_sub_ps(iy1,jy2);
 605             dz12             = _mm_sub_ps(iz1,jz2);
 606             dx20             = _mm_sub_ps(ix2,jx0);
 607             dy20             = _mm_sub_ps(iy2,jy0);
 608             dz20             = _mm_sub_ps(iz2,jz0);
 609             dx21             = _mm_sub_ps(ix2,jx1);
 610             dy21             = _mm_sub_ps(iy2,jy1);
 611             dz21             = _mm_sub_ps(iz2,jz1);
 612             dx22             = _mm_sub_ps(ix2,jx2);
 613             dy22             = _mm_sub_ps(iy2,jy2);
 614             dz22             = _mm_sub_ps(iz2,jz2);
 615
 616             /* Calculate squared distance and things based on it */
 617             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 618             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 619             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 620             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 621             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 622             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 623             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 624             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 625             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 626
 627             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 628             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 629             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 630             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 631             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 632             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 633             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 634             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 635             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 636
 637             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 638             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 639             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 640             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 641             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 642             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 643             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 644             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 645             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 646
 647             fjx0             = _mm_setzero_ps();
 648             fjy0             = _mm_setzero_ps();
 649             fjz0             = _mm_setzero_ps();
 650             fjx1             = _mm_setzero_ps();
 651             fjy1             = _mm_setzero_ps();
 652             fjz1             = _mm_setzero_ps();
 653             fjx2             = _mm_setzero_ps();
 654             fjy2             = _mm_setzero_ps();
 655             fjz2             = _mm_setzero_ps();
 656
 657             /**************************
 658              * CALCULATE INTERACTIONS *
 659              **************************/
 660
 661             /* REACTION-FIELD ELECTROSTATICS */
 662             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 663             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 664
 665             /* LENNARD-JONES DISPERSION/REPULSION */
 666
 667             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 668             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 669             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 670             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 671             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 672
 673             /* Update potential sum for this i atom from the interaction with this j atom. */
 674             velec            = _mm_andnot_ps(dummy_mask,velec);
 675             velecsum         = _mm_add_ps(velecsum,velec);
 676             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 677             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 678
 679             fscal            = _mm_add_ps(felec,fvdw);
 680
 681             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 682
 683             /* Calculate temporary vectorial force */
 684             tx               = _mm_mul_ps(fscal,dx00);
 685             ty               = _mm_mul_ps(fscal,dy00);
 686             tz               = _mm_mul_ps(fscal,dz00);
 687
 688             /* Update vectorial force */
 689             fix0             = _mm_add_ps(fix0,tx);
 690             fiy0             = _mm_add_ps(fiy0,ty);
 691             fiz0             = _mm_add_ps(fiz0,tz);
 692
 693             fjx0             = _mm_add_ps(fjx0,tx);
 694             fjy0             = _mm_add_ps(fjy0,ty);
 695             fjz0             = _mm_add_ps(fjz0,tz);
 696
 697             /**************************
 698              * CALCULATE INTERACTIONS *
 699              **************************/
 700
 701             /* REACTION-FIELD ELECTROSTATICS */
 702             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 703             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 704
 705             /* Update potential sum for this i atom from the interaction with this j atom. */
 706             velec            = _mm_andnot_ps(dummy_mask,velec);
 707             velecsum         = _mm_add_ps(velecsum,velec);
 708
 709             fscal            = felec;
 710
 711             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 712
 713             /* Calculate temporary vectorial force */
 714             tx               = _mm_mul_ps(fscal,dx01);
 715             ty               = _mm_mul_ps(fscal,dy01);
 716             tz               = _mm_mul_ps(fscal,dz01);
 717
 718             /* Update vectorial force */
 719             fix0             = _mm_add_ps(fix0,tx);
 720             fiy0             = _mm_add_ps(fiy0,ty);
 721             fiz0             = _mm_add_ps(fiz0,tz);
 722
 723             fjx1             = _mm_add_ps(fjx1,tx);
 724             fjy1             = _mm_add_ps(fjy1,ty);
 725             fjz1             = _mm_add_ps(fjz1,tz);
 726
 727             /**************************
 728              * CALCULATE INTERACTIONS *
 729              **************************/
 730
 731             /* REACTION-FIELD ELECTROSTATICS */
 732             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 733             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 734
 735             /* Update potential sum for this i atom from the interaction with this j atom. */
 736             velec            = _mm_andnot_ps(dummy_mask,velec);
 737             velecsum         = _mm_add_ps(velecsum,velec);
 738
 739             fscal            = felec;
 740
 741             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 742
 743             /* Calculate temporary vectorial force */
 744             tx               = _mm_mul_ps(fscal,dx02);
 745             ty               = _mm_mul_ps(fscal,dy02);
 746             tz               = _mm_mul_ps(fscal,dz02);
 747
 748             /* Update vectorial force */
 749             fix0             = _mm_add_ps(fix0,tx);
 750             fiy0             = _mm_add_ps(fiy0,ty);
 751             fiz0             = _mm_add_ps(fiz0,tz);
 752
 753             fjx2             = _mm_add_ps(fjx2,tx);
 754             fjy2             = _mm_add_ps(fjy2,ty);
 755             fjz2             = _mm_add_ps(fjz2,tz);
 756
 757             /**************************
 758              * CALCULATE INTERACTIONS *
 759              **************************/
 760
 761             /* REACTION-FIELD ELECTROSTATICS */
 762             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 763             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 764
 765             /* Update potential sum for this i atom from the interaction with this j atom. */
 766             velec            = _mm_andnot_ps(dummy_mask,velec);
 767             velecsum         = _mm_add_ps(velecsum,velec);
 768
 769             fscal            = felec;
 770
 771             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 772
 773             /* Calculate temporary vectorial force */
 774             tx               = _mm_mul_ps(fscal,dx10);
 775             ty               = _mm_mul_ps(fscal,dy10);
 776             tz               = _mm_mul_ps(fscal,dz10);
 777
 778             /* Update vectorial force */
 779             fix1             = _mm_add_ps(fix1,tx);
 780             fiy1             = _mm_add_ps(fiy1,ty);
 781             fiz1             = _mm_add_ps(fiz1,tz);
 782
 783             fjx0             = _mm_add_ps(fjx0,tx);
 784             fjy0             = _mm_add_ps(fjy0,ty);
 785             fjz0             = _mm_add_ps(fjz0,tz);
 786
 787             /**************************
 788              * CALCULATE INTERACTIONS *
 789              **************************/
 790
 791             /* REACTION-FIELD ELECTROSTATICS */
 792             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 793             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 794
 795             /* Update potential sum for this i atom from the interaction with this j atom. */
 796             velec            = _mm_andnot_ps(dummy_mask,velec);
 797             velecsum         = _mm_add_ps(velecsum,velec);
 798
 799             fscal            = felec;
 800
 801             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 802
 803             /* Calculate temporary vectorial force */
 804             tx               = _mm_mul_ps(fscal,dx11);
 805             ty               = _mm_mul_ps(fscal,dy11);
 806             tz               = _mm_mul_ps(fscal,dz11);
 807
 808             /* Update vectorial force */
 809             fix1             = _mm_add_ps(fix1,tx);
 810             fiy1             = _mm_add_ps(fiy1,ty);
 811             fiz1             = _mm_add_ps(fiz1,tz);
 812
 813             fjx1             = _mm_add_ps(fjx1,tx);
 814             fjy1             = _mm_add_ps(fjy1,ty);
 815             fjz1             = _mm_add_ps(fjz1,tz);
 816
 817             /**************************
 818              * CALCULATE INTERACTIONS *
 819              **************************/
 820
 821             /* REACTION-FIELD ELECTROSTATICS */
 822             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 823             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 824
 825             /* Update potential sum for this i atom from the interaction with this j atom. */
 826             velec            = _mm_andnot_ps(dummy_mask,velec);
 827             velecsum         = _mm_add_ps(velecsum,velec);
 828
 829             fscal            = felec;
 830
 831             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 832
 833             /* Calculate temporary vectorial force */
 834             tx               = _mm_mul_ps(fscal,dx12);
 835             ty               = _mm_mul_ps(fscal,dy12);
 836             tz               = _mm_mul_ps(fscal,dz12);
 837
 838             /* Update vectorial force */
 839             fix1             = _mm_add_ps(fix1,tx);
 840             fiy1             = _mm_add_ps(fiy1,ty);
 841             fiz1             = _mm_add_ps(fiz1,tz);
 842
 843             fjx2             = _mm_add_ps(fjx2,tx);
 844             fjy2             = _mm_add_ps(fjy2,ty);
 845             fjz2             = _mm_add_ps(fjz2,tz);
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             /* REACTION-FIELD ELECTROSTATICS */
 852             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 853             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 854
 855             /* Update potential sum for this i atom from the interaction with this j atom. */
 856             velec            = _mm_andnot_ps(dummy_mask,velec);
 857             velecsum         = _mm_add_ps(velecsum,velec);
 858
 859             fscal            = felec;
 860
 861             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 862
 863             /* Calculate temporary vectorial force */
 864             tx               = _mm_mul_ps(fscal,dx20);
 865             ty               = _mm_mul_ps(fscal,dy20);
 866             tz               = _mm_mul_ps(fscal,dz20);
 867
 868             /* Update vectorial force */
 869             fix2             = _mm_add_ps(fix2,tx);
 870             fiy2             = _mm_add_ps(fiy2,ty);
 871             fiz2             = _mm_add_ps(fiz2,tz);
 872
 873             fjx0             = _mm_add_ps(fjx0,tx);
 874             fjy0             = _mm_add_ps(fjy0,ty);
 875             fjz0             = _mm_add_ps(fjz0,tz);
 876
 877             /**************************
 878              * CALCULATE INTERACTIONS *
 879              **************************/
 880
 881             /* REACTION-FIELD ELECTROSTATICS */
 882             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 883             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 884
 885             /* Update potential sum for this i atom from the interaction with this j atom. */
 886             velec            = _mm_andnot_ps(dummy_mask,velec);
 887             velecsum         = _mm_add_ps(velecsum,velec);
 888
 889             fscal            = felec;
 890
 891             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 892
 893             /* Calculate temporary vectorial force */
 894             tx               = _mm_mul_ps(fscal,dx21);
 895             ty               = _mm_mul_ps(fscal,dy21);
 896             tz               = _mm_mul_ps(fscal,dz21);
 897
 898             /* Update vectorial force */
 899             fix2             = _mm_add_ps(fix2,tx);
 900             fiy2             = _mm_add_ps(fiy2,ty);
 901             fiz2             = _mm_add_ps(fiz2,tz);
 902
 903             fjx1             = _mm_add_ps(fjx1,tx);
 904             fjy1             = _mm_add_ps(fjy1,ty);
 905             fjz1             = _mm_add_ps(fjz1,tz);
 906
 907             /**************************
 908              * CALCULATE INTERACTIONS *
 909              **************************/
 910
 911             /* REACTION-FIELD ELECTROSTATICS */
 912             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 913             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 914
 915             /* Update potential sum for this i atom from the interaction with this j atom. */
 916             velec            = _mm_andnot_ps(dummy_mask,velec);
 917             velecsum         = _mm_add_ps(velecsum,velec);
 918
 919             fscal            = felec;
 920
 921             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 922
 923             /* Calculate temporary vectorial force */
 924             tx               = _mm_mul_ps(fscal,dx22);
 925             ty               = _mm_mul_ps(fscal,dy22);
 926             tz               = _mm_mul_ps(fscal,dz22);
 927
 928             /* Update vectorial force */
 929             fix2             = _mm_add_ps(fix2,tx);
 930             fiy2             = _mm_add_ps(fiy2,ty);
 931             fiz2             = _mm_add_ps(fiz2,tz);
 932
 933             fjx2             = _mm_add_ps(fjx2,tx);
 934             fjy2             = _mm_add_ps(fjy2,ty);
 935             fjz2             = _mm_add_ps(fjz2,tz);
 936
 937             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 938             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 939             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 940             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 941
 942             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 943                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 944
 945             /* Inner loop uses 300 flops */
 946         }
 947
 948         /* End of innermost loop */
 949
 950         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 951                                               f+i_coord_offset,fshift+i_shift_offset);
 952
 953         ggid                        = gid[iidx];
 954         /* Update potential energies */
 955         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 956         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 957
 958         /* Increment number of inner iterations */
 959         inneriter                  += j_index_end - j_index_start;
 960
 961         /* Outer loop uses 20 flops */
 962     }
 963
 964     /* Increment number of outer iterations */
 965     outeriter        += nri;
 966
 967     /* Update outer/inner flops */
 968
 969     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*300);
 970 }
 971 /*
 972  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse2_single
 973  * Electrostatics interaction: ReactionField
 974  * VdW interaction:            LennardJones
 975  * Geometry:                   Water3-Water3
 976  * Calculate force/pot:        Force
 977  */
 978 void
 979 nb_kernel_ElecRF_VdwLJ_GeomW3W3_F_sse2_single
 980                     (t_nblist                    * gmx_restrict       nlist,
 981                      rvec                        * gmx_restrict          xx,
 982                      rvec                        * gmx_restrict          ff,
 983                      t_forcerec                  * gmx_restrict          fr,
 984                      t_mdatoms                   * gmx_restrict     mdatoms,
 985                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 986                      t_nrnb                      * gmx_restrict        nrnb)
 987 {
 988     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 989      * just 0 for non-waters.
 990      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 991      * jnr indices corresponding to data put in the four positions in the SIMD register.
 992      */
 993     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 994     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 995     int              jnrA,jnrB,jnrC,jnrD;
 996     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 997     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 998     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 999     real             rcutoff_scalar;
1000     real             *shiftvec,*fshift,*x,*f;
1001     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1002     real             scratch[4*DIM];
1003     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1004     int              vdwioffset0;
1005     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1006     int              vdwioffset1;
1007     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1008     int              vdwioffset2;
1009     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1010     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1011     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1012     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1013     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1014     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1015     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1016     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1017     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1018     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1019     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1020     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1021     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1022     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1023     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1024     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1025     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1026     real             *charge;
1027     int              nvdwtype;
1028     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1029     int              *vdwtype;
1030     real             *vdwparam;
1031     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1032     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1033     __m128           dummy_mask,cutoff_mask;
1034     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1035     __m128           one     = _mm_set1_ps(1.0);
1036     __m128           two     = _mm_set1_ps(2.0);
1037     x                = xx[0];
1038     f                = ff[0];
1039
1040     nri              = nlist->nri;
1041     iinr             = nlist->iinr;
1042     jindex           = nlist->jindex;
1043     jjnr             = nlist->jjnr;
1044     shiftidx         = nlist->shift;
1045     gid              = nlist->gid;
1046     shiftvec         = fr->shift_vec[0];
1047     fshift           = fr->fshift[0];
1048     facel            = _mm_set1_ps(fr->epsfac);
1049     charge           = mdatoms->chargeA;
1050     krf              = _mm_set1_ps(fr->ic->k_rf);
1051     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1052     crf              = _mm_set1_ps(fr->ic->c_rf);
1053     nvdwtype         = fr->ntype;
1054     vdwparam         = fr->nbfp;
1055     vdwtype          = mdatoms->typeA;
1056
1057     /* Setup water-specific parameters */
1058     inr              = nlist->iinr[0];
1059     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1060     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1061     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1062     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1063
1064     jq0              = _mm_set1_ps(charge[inr+0]);
1065     jq1              = _mm_set1_ps(charge[inr+1]);
1066     jq2              = _mm_set1_ps(charge[inr+2]);
1067     vdwjidx0A        = 2*vdwtype[inr+0];
1068     qq00             = _mm_mul_ps(iq0,jq0);
1069     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1070     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1071     qq01             = _mm_mul_ps(iq0,jq1);
1072     qq02             = _mm_mul_ps(iq0,jq2);
1073     qq10             = _mm_mul_ps(iq1,jq0);
1074     qq11             = _mm_mul_ps(iq1,jq1);
1075     qq12             = _mm_mul_ps(iq1,jq2);
1076     qq20             = _mm_mul_ps(iq2,jq0);
1077     qq21             = _mm_mul_ps(iq2,jq1);
1078     qq22             = _mm_mul_ps(iq2,jq2);
1079
1080     /* Avoid stupid compiler warnings */
1081     jnrA = jnrB = jnrC = jnrD = 0;
1082     j_coord_offsetA = 0;
1083     j_coord_offsetB = 0;
1084     j_coord_offsetC = 0;
1085     j_coord_offsetD = 0;
1086
1087     outeriter        = 0;
1088     inneriter        = 0;
1089
1090     for(iidx=0;iidx<4*DIM;iidx++)
1091     {
1092         scratch[iidx] = 0.0;
1093     }
1094
1095     /* Start outer loop over neighborlists */
1096     for(iidx=0; iidx<nri; iidx++)
1097     {
1098         /* Load shift vector for this list */
1099         i_shift_offset   = DIM*shiftidx[iidx];
1100
1101         /* Load limits for loop over neighbors */
1102         j_index_start    = jindex[iidx];
1103         j_index_end      = jindex[iidx+1];
1104
1105         /* Get outer coordinate index */
1106         inr              = iinr[iidx];
1107         i_coord_offset   = DIM*inr;
1108
1109         /* Load i particle coords and add shift vector */
1110         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1111                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1112
1113         fix0             = _mm_setzero_ps();
1114         fiy0             = _mm_setzero_ps();
1115         fiz0             = _mm_setzero_ps();
1116         fix1             = _mm_setzero_ps();
1117         fiy1             = _mm_setzero_ps();
1118         fiz1             = _mm_setzero_ps();
1119         fix2             = _mm_setzero_ps();
1120         fiy2             = _mm_setzero_ps();
1121         fiz2             = _mm_setzero_ps();
1122
1123         /* Start inner kernel loop */
1124         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1125         {
1126
1127             /* Get j neighbor index, and coordinate index */
1128             jnrA             = jjnr[jidx];
1129             jnrB             = jjnr[jidx+1];
1130             jnrC             = jjnr[jidx+2];
1131             jnrD             = jjnr[jidx+3];
1132             j_coord_offsetA  = DIM*jnrA;
1133             j_coord_offsetB  = DIM*jnrB;
1134             j_coord_offsetC  = DIM*jnrC;
1135             j_coord_offsetD  = DIM*jnrD;
1136
1137             /* load j atom coordinates */
1138             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1139                                               x+j_coord_offsetC,x+j_coord_offsetD,
1140                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1141
1142             /* Calculate displacement vector */
1143             dx00             = _mm_sub_ps(ix0,jx0);
1144             dy00             = _mm_sub_ps(iy0,jy0);
1145             dz00             = _mm_sub_ps(iz0,jz0);
1146             dx01             = _mm_sub_ps(ix0,jx1);
1147             dy01             = _mm_sub_ps(iy0,jy1);
1148             dz01             = _mm_sub_ps(iz0,jz1);
1149             dx02             = _mm_sub_ps(ix0,jx2);
1150             dy02             = _mm_sub_ps(iy0,jy2);
1151             dz02             = _mm_sub_ps(iz0,jz2);
1152             dx10             = _mm_sub_ps(ix1,jx0);
1153             dy10             = _mm_sub_ps(iy1,jy0);
1154             dz10             = _mm_sub_ps(iz1,jz0);
1155             dx11             = _mm_sub_ps(ix1,jx1);
1156             dy11             = _mm_sub_ps(iy1,jy1);
1157             dz11             = _mm_sub_ps(iz1,jz1);
1158             dx12             = _mm_sub_ps(ix1,jx2);
1159             dy12             = _mm_sub_ps(iy1,jy2);
1160             dz12             = _mm_sub_ps(iz1,jz2);
1161             dx20             = _mm_sub_ps(ix2,jx0);
1162             dy20             = _mm_sub_ps(iy2,jy0);
1163             dz20             = _mm_sub_ps(iz2,jz0);
1164             dx21             = _mm_sub_ps(ix2,jx1);
1165             dy21             = _mm_sub_ps(iy2,jy1);
1166             dz21             = _mm_sub_ps(iz2,jz1);
1167             dx22             = _mm_sub_ps(ix2,jx2);
1168             dy22             = _mm_sub_ps(iy2,jy2);
1169             dz22             = _mm_sub_ps(iz2,jz2);
1170
1171             /* Calculate squared distance and things based on it */
1172             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1173             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1174             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1175             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1176             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1177             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1178             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1179             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1180             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1181
1182             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1183             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1184             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1185             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1186             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1187             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1188             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1189             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1190             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1191
1192             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1193             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1194             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1195             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1196             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1197             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1198             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1199             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1200             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1201
1202             fjx0             = _mm_setzero_ps();
1203             fjy0             = _mm_setzero_ps();
1204             fjz0             = _mm_setzero_ps();
1205             fjx1             = _mm_setzero_ps();
1206             fjy1             = _mm_setzero_ps();
1207             fjz1             = _mm_setzero_ps();
1208             fjx2             = _mm_setzero_ps();
1209             fjy2             = _mm_setzero_ps();
1210             fjz2             = _mm_setzero_ps();
1211
1212             /**************************
1213              * CALCULATE INTERACTIONS *
1214              **************************/
1215
1216             /* REACTION-FIELD ELECTROSTATICS */
1217             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1218
1219             /* LENNARD-JONES DISPERSION/REPULSION */
1220
1221             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1222             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1223
1224             fscal            = _mm_add_ps(felec,fvdw);
1225
1226             /* Calculate temporary vectorial force */
1227             tx               = _mm_mul_ps(fscal,dx00);
1228             ty               = _mm_mul_ps(fscal,dy00);
1229             tz               = _mm_mul_ps(fscal,dz00);
1230
1231             /* Update vectorial force */
1232             fix0             = _mm_add_ps(fix0,tx);
1233             fiy0             = _mm_add_ps(fiy0,ty);
1234             fiz0             = _mm_add_ps(fiz0,tz);
1235
1236             fjx0             = _mm_add_ps(fjx0,tx);
1237             fjy0             = _mm_add_ps(fjy0,ty);
1238             fjz0             = _mm_add_ps(fjz0,tz);
1239
1240             /**************************
1241              * CALCULATE INTERACTIONS *
1242              **************************/
1243
1244             /* REACTION-FIELD ELECTROSTATICS */
1245             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1246
1247             fscal            = felec;
1248
1249             /* Calculate temporary vectorial force */
1250             tx               = _mm_mul_ps(fscal,dx01);
1251             ty               = _mm_mul_ps(fscal,dy01);
1252             tz               = _mm_mul_ps(fscal,dz01);
1253
1254             /* Update vectorial force */
1255             fix0             = _mm_add_ps(fix0,tx);
1256             fiy0             = _mm_add_ps(fiy0,ty);
1257             fiz0             = _mm_add_ps(fiz0,tz);
1258
1259             fjx1             = _mm_add_ps(fjx1,tx);
1260             fjy1             = _mm_add_ps(fjy1,ty);
1261             fjz1             = _mm_add_ps(fjz1,tz);
1262
1263             /**************************
1264              * CALCULATE INTERACTIONS *
1265              **************************/
1266
1267             /* REACTION-FIELD ELECTROSTATICS */
1268             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1269
1270             fscal            = felec;
1271
1272             /* Calculate temporary vectorial force */
1273             tx               = _mm_mul_ps(fscal,dx02);
1274             ty               = _mm_mul_ps(fscal,dy02);
1275             tz               = _mm_mul_ps(fscal,dz02);
1276
1277             /* Update vectorial force */
1278             fix0             = _mm_add_ps(fix0,tx);
1279             fiy0             = _mm_add_ps(fiy0,ty);
1280             fiz0             = _mm_add_ps(fiz0,tz);
1281
1282             fjx2             = _mm_add_ps(fjx2,tx);
1283             fjy2             = _mm_add_ps(fjy2,ty);
1284             fjz2             = _mm_add_ps(fjz2,tz);
1285
1286             /**************************
1287              * CALCULATE INTERACTIONS *
1288              **************************/
1289
1290             /* REACTION-FIELD ELECTROSTATICS */
1291             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1292
1293             fscal            = felec;
1294
1295             /* Calculate temporary vectorial force */
1296             tx               = _mm_mul_ps(fscal,dx10);
1297             ty               = _mm_mul_ps(fscal,dy10);
1298             tz               = _mm_mul_ps(fscal,dz10);
1299
1300             /* Update vectorial force */
1301             fix1             = _mm_add_ps(fix1,tx);
1302             fiy1             = _mm_add_ps(fiy1,ty);
1303             fiz1             = _mm_add_ps(fiz1,tz);
1304
1305             fjx0             = _mm_add_ps(fjx0,tx);
1306             fjy0             = _mm_add_ps(fjy0,ty);
1307             fjz0             = _mm_add_ps(fjz0,tz);
1308
1309             /**************************
1310              * CALCULATE INTERACTIONS *
1311              **************************/
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1315
1316             fscal            = felec;
1317
1318             /* Calculate temporary vectorial force */
1319             tx               = _mm_mul_ps(fscal,dx11);
1320             ty               = _mm_mul_ps(fscal,dy11);
1321             tz               = _mm_mul_ps(fscal,dz11);
1322
1323             /* Update vectorial force */
1324             fix1             = _mm_add_ps(fix1,tx);
1325             fiy1             = _mm_add_ps(fiy1,ty);
1326             fiz1             = _mm_add_ps(fiz1,tz);
1327
1328             fjx1             = _mm_add_ps(fjx1,tx);
1329             fjy1             = _mm_add_ps(fjy1,ty);
1330             fjz1             = _mm_add_ps(fjz1,tz);
1331
1332             /**************************
1333              * CALCULATE INTERACTIONS *
1334              **************************/
1335
1336             /* REACTION-FIELD ELECTROSTATICS */
1337             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1338
1339             fscal            = felec;
1340
1341             /* Calculate temporary vectorial force */
1342             tx               = _mm_mul_ps(fscal,dx12);
1343             ty               = _mm_mul_ps(fscal,dy12);
1344             tz               = _mm_mul_ps(fscal,dz12);
1345
1346             /* Update vectorial force */
1347             fix1             = _mm_add_ps(fix1,tx);
1348             fiy1             = _mm_add_ps(fiy1,ty);
1349             fiz1             = _mm_add_ps(fiz1,tz);
1350
1351             fjx2             = _mm_add_ps(fjx2,tx);
1352             fjy2             = _mm_add_ps(fjy2,ty);
1353             fjz2             = _mm_add_ps(fjz2,tz);
1354
1355             /**************************
1356              * CALCULATE INTERACTIONS *
1357              **************************/
1358
1359             /* REACTION-FIELD ELECTROSTATICS */
1360             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1361
1362             fscal            = felec;
1363
1364             /* Calculate temporary vectorial force */
1365             tx               = _mm_mul_ps(fscal,dx20);
1366             ty               = _mm_mul_ps(fscal,dy20);
1367             tz               = _mm_mul_ps(fscal,dz20);
1368
1369             /* Update vectorial force */
1370             fix2             = _mm_add_ps(fix2,tx);
1371             fiy2             = _mm_add_ps(fiy2,ty);
1372             fiz2             = _mm_add_ps(fiz2,tz);
1373
1374             fjx0             = _mm_add_ps(fjx0,tx);
1375             fjy0             = _mm_add_ps(fjy0,ty);
1376             fjz0             = _mm_add_ps(fjz0,tz);
1377
1378             /**************************
1379              * CALCULATE INTERACTIONS *
1380              **************************/
1381
1382             /* REACTION-FIELD ELECTROSTATICS */
1383             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1384
1385             fscal            = felec;
1386
1387             /* Calculate temporary vectorial force */
1388             tx               = _mm_mul_ps(fscal,dx21);
1389             ty               = _mm_mul_ps(fscal,dy21);
1390             tz               = _mm_mul_ps(fscal,dz21);
1391
1392             /* Update vectorial force */
1393             fix2             = _mm_add_ps(fix2,tx);
1394             fiy2             = _mm_add_ps(fiy2,ty);
1395             fiz2             = _mm_add_ps(fiz2,tz);
1396
1397             fjx1             = _mm_add_ps(fjx1,tx);
1398             fjy1             = _mm_add_ps(fjy1,ty);
1399             fjz1             = _mm_add_ps(fjz1,tz);
1400
1401             /**************************
1402              * CALCULATE INTERACTIONS *
1403              **************************/
1404
1405             /* REACTION-FIELD ELECTROSTATICS */
1406             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1407
1408             fscal            = felec;
1409
1410             /* Calculate temporary vectorial force */
1411             tx               = _mm_mul_ps(fscal,dx22);
1412             ty               = _mm_mul_ps(fscal,dy22);
1413             tz               = _mm_mul_ps(fscal,dz22);
1414
1415             /* Update vectorial force */
1416             fix2             = _mm_add_ps(fix2,tx);
1417             fiy2             = _mm_add_ps(fiy2,ty);
1418             fiz2             = _mm_add_ps(fiz2,tz);
1419
1420             fjx2             = _mm_add_ps(fjx2,tx);
1421             fjy2             = _mm_add_ps(fjy2,ty);
1422             fjz2             = _mm_add_ps(fjz2,tz);
1423
1424             fjptrA             = f+j_coord_offsetA;
1425             fjptrB             = f+j_coord_offsetB;
1426             fjptrC             = f+j_coord_offsetC;
1427             fjptrD             = f+j_coord_offsetD;
1428
1429             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1430                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1431
1432             /* Inner loop uses 250 flops */
1433         }
1434
1435         if(jidx<j_index_end)
1436         {
1437
1438             /* Get j neighbor index, and coordinate index */
1439             jnrlistA         = jjnr[jidx];
1440             jnrlistB         = jjnr[jidx+1];
1441             jnrlistC         = jjnr[jidx+2];
1442             jnrlistD         = jjnr[jidx+3];
1443             /* Sign of each element will be negative for non-real atoms.
1444              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1445              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1446              */
1447             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1448             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1449             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1450             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1451             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1452             j_coord_offsetA  = DIM*jnrA;
1453             j_coord_offsetB  = DIM*jnrB;
1454             j_coord_offsetC  = DIM*jnrC;
1455             j_coord_offsetD  = DIM*jnrD;
1456
1457             /* load j atom coordinates */
1458             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1459                                               x+j_coord_offsetC,x+j_coord_offsetD,
1460                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1461
1462             /* Calculate displacement vector */
1463             dx00             = _mm_sub_ps(ix0,jx0);
1464             dy00             = _mm_sub_ps(iy0,jy0);
1465             dz00             = _mm_sub_ps(iz0,jz0);
1466             dx01             = _mm_sub_ps(ix0,jx1);
1467             dy01             = _mm_sub_ps(iy0,jy1);
1468             dz01             = _mm_sub_ps(iz0,jz1);
1469             dx02             = _mm_sub_ps(ix0,jx2);
1470             dy02             = _mm_sub_ps(iy0,jy2);
1471             dz02             = _mm_sub_ps(iz0,jz2);
1472             dx10             = _mm_sub_ps(ix1,jx0);
1473             dy10             = _mm_sub_ps(iy1,jy0);
1474             dz10             = _mm_sub_ps(iz1,jz0);
1475             dx11             = _mm_sub_ps(ix1,jx1);
1476             dy11             = _mm_sub_ps(iy1,jy1);
1477             dz11             = _mm_sub_ps(iz1,jz1);
1478             dx12             = _mm_sub_ps(ix1,jx2);
1479             dy12             = _mm_sub_ps(iy1,jy2);
1480             dz12             = _mm_sub_ps(iz1,jz2);
1481             dx20             = _mm_sub_ps(ix2,jx0);
1482             dy20             = _mm_sub_ps(iy2,jy0);
1483             dz20             = _mm_sub_ps(iz2,jz0);
1484             dx21             = _mm_sub_ps(ix2,jx1);
1485             dy21             = _mm_sub_ps(iy2,jy1);
1486             dz21             = _mm_sub_ps(iz2,jz1);
1487             dx22             = _mm_sub_ps(ix2,jx2);
1488             dy22             = _mm_sub_ps(iy2,jy2);
1489             dz22             = _mm_sub_ps(iz2,jz2);
1490
1491             /* Calculate squared distance and things based on it */
1492             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1493             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1494             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1495             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1496             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1497             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1498             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1499             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1500             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1501
1502             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1503             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1504             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1505             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1506             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1507             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1508             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1509             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1510             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1511
1512             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1513             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1514             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1515             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1516             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1517             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1518             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1519             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1520             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1521
1522             fjx0             = _mm_setzero_ps();
1523             fjy0             = _mm_setzero_ps();
1524             fjz0             = _mm_setzero_ps();
1525             fjx1             = _mm_setzero_ps();
1526             fjy1             = _mm_setzero_ps();
1527             fjz1             = _mm_setzero_ps();
1528             fjx2             = _mm_setzero_ps();
1529             fjy2             = _mm_setzero_ps();
1530             fjz2             = _mm_setzero_ps();
1531
1532             /**************************
1533              * CALCULATE INTERACTIONS *
1534              **************************/
1535
1536             /* REACTION-FIELD ELECTROSTATICS */
1537             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1538
1539             /* LENNARD-JONES DISPERSION/REPULSION */
1540
1541             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1542             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1543
1544             fscal            = _mm_add_ps(felec,fvdw);
1545
1546             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1547
1548             /* Calculate temporary vectorial force */
1549             tx               = _mm_mul_ps(fscal,dx00);
1550             ty               = _mm_mul_ps(fscal,dy00);
1551             tz               = _mm_mul_ps(fscal,dz00);
1552
1553             /* Update vectorial force */
1554             fix0             = _mm_add_ps(fix0,tx);
1555             fiy0             = _mm_add_ps(fiy0,ty);
1556             fiz0             = _mm_add_ps(fiz0,tz);
1557
1558             fjx0             = _mm_add_ps(fjx0,tx);
1559             fjy0             = _mm_add_ps(fjy0,ty);
1560             fjz0             = _mm_add_ps(fjz0,tz);
1561
1562             /**************************
1563              * CALCULATE INTERACTIONS *
1564              **************************/
1565
1566             /* REACTION-FIELD ELECTROSTATICS */
1567             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1568
1569             fscal            = felec;
1570
1571             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1572
1573             /* Calculate temporary vectorial force */
1574             tx               = _mm_mul_ps(fscal,dx01);
1575             ty               = _mm_mul_ps(fscal,dy01);
1576             tz               = _mm_mul_ps(fscal,dz01);
1577
1578             /* Update vectorial force */
1579             fix0             = _mm_add_ps(fix0,tx);
1580             fiy0             = _mm_add_ps(fiy0,ty);
1581             fiz0             = _mm_add_ps(fiz0,tz);
1582
1583             fjx1             = _mm_add_ps(fjx1,tx);
1584             fjy1             = _mm_add_ps(fjy1,ty);
1585             fjz1             = _mm_add_ps(fjz1,tz);
1586
1587             /**************************
1588              * CALCULATE INTERACTIONS *
1589              **************************/
1590
1591             /* REACTION-FIELD ELECTROSTATICS */
1592             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1593
1594             fscal            = felec;
1595
1596             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1597
1598             /* Calculate temporary vectorial force */
1599             tx               = _mm_mul_ps(fscal,dx02);
1600             ty               = _mm_mul_ps(fscal,dy02);
1601             tz               = _mm_mul_ps(fscal,dz02);
1602
1603             /* Update vectorial force */
1604             fix0             = _mm_add_ps(fix0,tx);
1605             fiy0             = _mm_add_ps(fiy0,ty);
1606             fiz0             = _mm_add_ps(fiz0,tz);
1607
1608             fjx2             = _mm_add_ps(fjx2,tx);
1609             fjy2             = _mm_add_ps(fjy2,ty);
1610             fjz2             = _mm_add_ps(fjz2,tz);
1611
1612             /**************************
1613              * CALCULATE INTERACTIONS *
1614              **************************/
1615
1616             /* REACTION-FIELD ELECTROSTATICS */
1617             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1618
1619             fscal            = felec;
1620
1621             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1622
1623             /* Calculate temporary vectorial force */
1624             tx               = _mm_mul_ps(fscal,dx10);
1625             ty               = _mm_mul_ps(fscal,dy10);
1626             tz               = _mm_mul_ps(fscal,dz10);
1627
1628             /* Update vectorial force */
1629             fix1             = _mm_add_ps(fix1,tx);
1630             fiy1             = _mm_add_ps(fiy1,ty);
1631             fiz1             = _mm_add_ps(fiz1,tz);
1632
1633             fjx0             = _mm_add_ps(fjx0,tx);
1634             fjy0             = _mm_add_ps(fjy0,ty);
1635             fjz0             = _mm_add_ps(fjz0,tz);
1636
1637             /**************************
1638              * CALCULATE INTERACTIONS *
1639              **************************/
1640
1641             /* REACTION-FIELD ELECTROSTATICS */
1642             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1643
1644             fscal            = felec;
1645
1646             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1647
1648             /* Calculate temporary vectorial force */
1649             tx               = _mm_mul_ps(fscal,dx11);
1650             ty               = _mm_mul_ps(fscal,dy11);
1651             tz               = _mm_mul_ps(fscal,dz11);
1652
1653             /* Update vectorial force */
1654             fix1             = _mm_add_ps(fix1,tx);
1655             fiy1             = _mm_add_ps(fiy1,ty);
1656             fiz1             = _mm_add_ps(fiz1,tz);
1657
1658             fjx1             = _mm_add_ps(fjx1,tx);
1659             fjy1             = _mm_add_ps(fjy1,ty);
1660             fjz1             = _mm_add_ps(fjz1,tz);
1661
1662             /**************************
1663              * CALCULATE INTERACTIONS *
1664              **************************/
1665
1666             /* REACTION-FIELD ELECTROSTATICS */
1667             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1668
1669             fscal            = felec;
1670
1671             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1672
1673             /* Calculate temporary vectorial force */
1674             tx               = _mm_mul_ps(fscal,dx12);
1675             ty               = _mm_mul_ps(fscal,dy12);
1676             tz               = _mm_mul_ps(fscal,dz12);
1677
1678             /* Update vectorial force */
1679             fix1             = _mm_add_ps(fix1,tx);
1680             fiy1             = _mm_add_ps(fiy1,ty);
1681             fiz1             = _mm_add_ps(fiz1,tz);
1682
1683             fjx2             = _mm_add_ps(fjx2,tx);
1684             fjy2             = _mm_add_ps(fjy2,ty);
1685             fjz2             = _mm_add_ps(fjz2,tz);
1686
1687             /**************************
1688              * CALCULATE INTERACTIONS *
1689              **************************/
1690
1691             /* REACTION-FIELD ELECTROSTATICS */
1692             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1693
1694             fscal            = felec;
1695
1696             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1697
1698             /* Calculate temporary vectorial force */
1699             tx               = _mm_mul_ps(fscal,dx20);
1700             ty               = _mm_mul_ps(fscal,dy20);
1701             tz               = _mm_mul_ps(fscal,dz20);
1702
1703             /* Update vectorial force */
1704             fix2             = _mm_add_ps(fix2,tx);
1705             fiy2             = _mm_add_ps(fiy2,ty);
1706             fiz2             = _mm_add_ps(fiz2,tz);
1707
1708             fjx0             = _mm_add_ps(fjx0,tx);
1709             fjy0             = _mm_add_ps(fjy0,ty);
1710             fjz0             = _mm_add_ps(fjz0,tz);
1711
1712             /**************************
1713              * CALCULATE INTERACTIONS *
1714              **************************/
1715
1716             /* REACTION-FIELD ELECTROSTATICS */
1717             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1718
1719             fscal            = felec;
1720
1721             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1722
1723             /* Calculate temporary vectorial force */
1724             tx               = _mm_mul_ps(fscal,dx21);
1725             ty               = _mm_mul_ps(fscal,dy21);
1726             tz               = _mm_mul_ps(fscal,dz21);
1727
1728             /* Update vectorial force */
1729             fix2             = _mm_add_ps(fix2,tx);
1730             fiy2             = _mm_add_ps(fiy2,ty);
1731             fiz2             = _mm_add_ps(fiz2,tz);
1732
1733             fjx1             = _mm_add_ps(fjx1,tx);
1734             fjy1             = _mm_add_ps(fjy1,ty);
1735             fjz1             = _mm_add_ps(fjz1,tz);
1736
1737             /**************************
1738              * CALCULATE INTERACTIONS *
1739              **************************/
1740
1741             /* REACTION-FIELD ELECTROSTATICS */
1742             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1743
1744             fscal            = felec;
1745
1746             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1747
1748             /* Calculate temporary vectorial force */
1749             tx               = _mm_mul_ps(fscal,dx22);
1750             ty               = _mm_mul_ps(fscal,dy22);
1751             tz               = _mm_mul_ps(fscal,dz22);
1752
1753             /* Update vectorial force */
1754             fix2             = _mm_add_ps(fix2,tx);
1755             fiy2             = _mm_add_ps(fiy2,ty);
1756             fiz2             = _mm_add_ps(fiz2,tz);
1757
1758             fjx2             = _mm_add_ps(fjx2,tx);
1759             fjy2             = _mm_add_ps(fjy2,ty);
1760             fjz2             = _mm_add_ps(fjz2,tz);
1761
1762             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1763             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1764             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1765             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1766
1767             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1768                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1769
1770             /* Inner loop uses 250 flops */
1771         }
1772
1773         /* End of innermost loop */
1774
1775         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1776                                               f+i_coord_offset,fshift+i_shift_offset);
1777
1778         /* Increment number of inner iterations */
1779         inneriter                  += j_index_end - j_index_start;
1780
1781         /* Outer loop uses 18 flops */
1782     }
1783
1784     /* Increment number of outer iterations */
1785     outeriter        += nri;
1786
1787     /* Update outer/inner flops */
1788
1789     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*250);
1790 }