src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse2_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse2_single.h"
  48 #include "kernelutil_x86_sse2_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse2_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_VF_sse2_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  92     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  94     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  97     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  98     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  99     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 102     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 105     real             *charge;
 106     int              nvdwtype;
 107     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 108     int              *vdwtype;
 109     real             *vdwparam;
 110     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 111     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 112     __m128           dummy_mask,cutoff_mask;
 113     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 114     __m128           one     = _mm_set1_ps(1.0);
 115     __m128           two     = _mm_set1_ps(2.0);
 116     x                = xx[0];
 117     f                = ff[0];
 118
 119     nri              = nlist->nri;
 120     iinr             = nlist->iinr;
 121     jindex           = nlist->jindex;
 122     jjnr             = nlist->jjnr;
 123     shiftidx         = nlist->shift;
 124     gid              = nlist->gid;
 125     shiftvec         = fr->shift_vec[0];
 126     fshift           = fr->fshift[0];
 127     facel            = _mm_set1_ps(fr->epsfac);
 128     charge           = mdatoms->chargeA;
 129     krf              = _mm_set1_ps(fr->ic->k_rf);
 130     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 131     crf              = _mm_set1_ps(fr->ic->c_rf);
 132     nvdwtype         = fr->ntype;
 133     vdwparam         = fr->nbfp;
 134     vdwtype          = mdatoms->typeA;
 135
 136     /* Setup water-specific parameters */
 137     inr              = nlist->iinr[0];
 138     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 139     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 140     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 141     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 142
 143     jq0              = _mm_set1_ps(charge[inr+0]);
 144     jq1              = _mm_set1_ps(charge[inr+1]);
 145     jq2              = _mm_set1_ps(charge[inr+2]);
 146     vdwjidx0A        = 2*vdwtype[inr+0];
 147     qq00             = _mm_mul_ps(iq0,jq0);
 148     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 149     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 150     qq01             = _mm_mul_ps(iq0,jq1);
 151     qq02             = _mm_mul_ps(iq0,jq2);
 152     qq10             = _mm_mul_ps(iq1,jq0);
 153     qq11             = _mm_mul_ps(iq1,jq1);
 154     qq12             = _mm_mul_ps(iq1,jq2);
 155     qq20             = _mm_mul_ps(iq2,jq0);
 156     qq21             = _mm_mul_ps(iq2,jq1);
 157     qq22             = _mm_mul_ps(iq2,jq2);
 158
 159     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 160     rcutoff_scalar   = fr->rcoulomb;
 161     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 162     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 163
 164     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 165     rvdw             = _mm_set1_ps(fr->rvdw);
 166
 167     /* Avoid stupid compiler warnings */
 168     jnrA = jnrB = jnrC = jnrD = 0;
 169     j_coord_offsetA = 0;
 170     j_coord_offsetB = 0;
 171     j_coord_offsetC = 0;
 172     j_coord_offsetD = 0;
 173
 174     outeriter        = 0;
 175     inneriter        = 0;
 176
 177     for(iidx=0;iidx<4*DIM;iidx++)
 178     {
 179         scratch[iidx] = 0.0;
 180     }
 181
 182     /* Start outer loop over neighborlists */
 183     for(iidx=0; iidx<nri; iidx++)
 184     {
 185         /* Load shift vector for this list */
 186         i_shift_offset   = DIM*shiftidx[iidx];
 187
 188         /* Load limits for loop over neighbors */
 189         j_index_start    = jindex[iidx];
 190         j_index_end      = jindex[iidx+1];
 191
 192         /* Get outer coordinate index */
 193         inr              = iinr[iidx];
 194         i_coord_offset   = DIM*inr;
 195
 196         /* Load i particle coords and add shift vector */
 197         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 198                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 199
 200         fix0             = _mm_setzero_ps();
 201         fiy0             = _mm_setzero_ps();
 202         fiz0             = _mm_setzero_ps();
 203         fix1             = _mm_setzero_ps();
 204         fiy1             = _mm_setzero_ps();
 205         fiz1             = _mm_setzero_ps();
 206         fix2             = _mm_setzero_ps();
 207         fiy2             = _mm_setzero_ps();
 208         fiz2             = _mm_setzero_ps();
 209
 210         /* Reset potential sums */
 211         velecsum         = _mm_setzero_ps();
 212         vvdwsum          = _mm_setzero_ps();
 213
 214         /* Start inner kernel loop */
 215         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 216         {
 217
 218             /* Get j neighbor index, and coordinate index */
 219             jnrA             = jjnr[jidx];
 220             jnrB             = jjnr[jidx+1];
 221             jnrC             = jjnr[jidx+2];
 222             jnrD             = jjnr[jidx+3];
 223             j_coord_offsetA  = DIM*jnrA;
 224             j_coord_offsetB  = DIM*jnrB;
 225             j_coord_offsetC  = DIM*jnrC;
 226             j_coord_offsetD  = DIM*jnrD;
 227
 228             /* load j atom coordinates */
 229             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 230                                               x+j_coord_offsetC,x+j_coord_offsetD,
 231                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_ps(ix0,jx0);
 235             dy00             = _mm_sub_ps(iy0,jy0);
 236             dz00             = _mm_sub_ps(iz0,jz0);
 237             dx01             = _mm_sub_ps(ix0,jx1);
 238             dy01             = _mm_sub_ps(iy0,jy1);
 239             dz01             = _mm_sub_ps(iz0,jz1);
 240             dx02             = _mm_sub_ps(ix0,jx2);
 241             dy02             = _mm_sub_ps(iy0,jy2);
 242             dz02             = _mm_sub_ps(iz0,jz2);
 243             dx10             = _mm_sub_ps(ix1,jx0);
 244             dy10             = _mm_sub_ps(iy1,jy0);
 245             dz10             = _mm_sub_ps(iz1,jz0);
 246             dx11             = _mm_sub_ps(ix1,jx1);
 247             dy11             = _mm_sub_ps(iy1,jy1);
 248             dz11             = _mm_sub_ps(iz1,jz1);
 249             dx12             = _mm_sub_ps(ix1,jx2);
 250             dy12             = _mm_sub_ps(iy1,jy2);
 251             dz12             = _mm_sub_ps(iz1,jz2);
 252             dx20             = _mm_sub_ps(ix2,jx0);
 253             dy20             = _mm_sub_ps(iy2,jy0);
 254             dz20             = _mm_sub_ps(iz2,jz0);
 255             dx21             = _mm_sub_ps(ix2,jx1);
 256             dy21             = _mm_sub_ps(iy2,jy1);
 257             dz21             = _mm_sub_ps(iz2,jz1);
 258             dx22             = _mm_sub_ps(ix2,jx2);
 259             dy22             = _mm_sub_ps(iy2,jy2);
 260             dz22             = _mm_sub_ps(iz2,jz2);
 261
 262             /* Calculate squared distance and things based on it */
 263             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 264             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 265             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 266             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 267             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 268             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 269             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 270             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 271             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 272
 273             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 274             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 275             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 276             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 277             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 278             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 279             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 280             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 281             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 282
 283             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 284             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 285             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 286             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 287             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 288             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 289             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 290             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 291             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 292
 293             fjx0             = _mm_setzero_ps();
 294             fjy0             = _mm_setzero_ps();
 295             fjz0             = _mm_setzero_ps();
 296             fjx1             = _mm_setzero_ps();
 297             fjy1             = _mm_setzero_ps();
 298             fjz1             = _mm_setzero_ps();
 299             fjx2             = _mm_setzero_ps();
 300             fjy2             = _mm_setzero_ps();
 301             fjz2             = _mm_setzero_ps();
 302
 303             /**************************
 304              * CALCULATE INTERACTIONS *
 305              **************************/
 306
 307             if (gmx_mm_any_lt(rsq00,rcutoff2))
 308             {
 309
 310             /* REACTION-FIELD ELECTROSTATICS */
 311             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 312             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 313
 314             /* LENNARD-JONES DISPERSION/REPULSION */
 315
 316             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 317             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 318             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 319             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 320                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 321             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 322
 323             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 324
 325             /* Update potential sum for this i atom from the interaction with this j atom. */
 326             velec            = _mm_and_ps(velec,cutoff_mask);
 327             velecsum         = _mm_add_ps(velecsum,velec);
 328             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 329             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 330
 331             fscal            = _mm_add_ps(felec,fvdw);
 332
 333             fscal            = _mm_and_ps(fscal,cutoff_mask);
 334
 335             /* Calculate temporary vectorial force */
 336             tx               = _mm_mul_ps(fscal,dx00);
 337             ty               = _mm_mul_ps(fscal,dy00);
 338             tz               = _mm_mul_ps(fscal,dz00);
 339
 340             /* Update vectorial force */
 341             fix0             = _mm_add_ps(fix0,tx);
 342             fiy0             = _mm_add_ps(fiy0,ty);
 343             fiz0             = _mm_add_ps(fiz0,tz);
 344
 345             fjx0             = _mm_add_ps(fjx0,tx);
 346             fjy0             = _mm_add_ps(fjy0,ty);
 347             fjz0             = _mm_add_ps(fjz0,tz);
 348
 349             }
 350
 351             /**************************
 352              * CALCULATE INTERACTIONS *
 353              **************************/
 354
 355             if (gmx_mm_any_lt(rsq01,rcutoff2))
 356             {
 357
 358             /* REACTION-FIELD ELECTROSTATICS */
 359             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 360             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 361
 362             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 363
 364             /* Update potential sum for this i atom from the interaction with this j atom. */
 365             velec            = _mm_and_ps(velec,cutoff_mask);
 366             velecsum         = _mm_add_ps(velecsum,velec);
 367
 368             fscal            = felec;
 369
 370             fscal            = _mm_and_ps(fscal,cutoff_mask);
 371
 372             /* Calculate temporary vectorial force */
 373             tx               = _mm_mul_ps(fscal,dx01);
 374             ty               = _mm_mul_ps(fscal,dy01);
 375             tz               = _mm_mul_ps(fscal,dz01);
 376
 377             /* Update vectorial force */
 378             fix0             = _mm_add_ps(fix0,tx);
 379             fiy0             = _mm_add_ps(fiy0,ty);
 380             fiz0             = _mm_add_ps(fiz0,tz);
 381
 382             fjx1             = _mm_add_ps(fjx1,tx);
 383             fjy1             = _mm_add_ps(fjy1,ty);
 384             fjz1             = _mm_add_ps(fjz1,tz);
 385
 386             }
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             if (gmx_mm_any_lt(rsq02,rcutoff2))
 393             {
 394
 395             /* REACTION-FIELD ELECTROSTATICS */
 396             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 397             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 398
 399             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 400
 401             /* Update potential sum for this i atom from the interaction with this j atom. */
 402             velec            = _mm_and_ps(velec,cutoff_mask);
 403             velecsum         = _mm_add_ps(velecsum,velec);
 404
 405             fscal            = felec;
 406
 407             fscal            = _mm_and_ps(fscal,cutoff_mask);
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = _mm_mul_ps(fscal,dx02);
 411             ty               = _mm_mul_ps(fscal,dy02);
 412             tz               = _mm_mul_ps(fscal,dz02);
 413
 414             /* Update vectorial force */
 415             fix0             = _mm_add_ps(fix0,tx);
 416             fiy0             = _mm_add_ps(fiy0,ty);
 417             fiz0             = _mm_add_ps(fiz0,tz);
 418
 419             fjx2             = _mm_add_ps(fjx2,tx);
 420             fjy2             = _mm_add_ps(fjy2,ty);
 421             fjz2             = _mm_add_ps(fjz2,tz);
 422
 423             }
 424
 425             /**************************
 426              * CALCULATE INTERACTIONS *
 427              **************************/
 428
 429             if (gmx_mm_any_lt(rsq10,rcutoff2))
 430             {
 431
 432             /* REACTION-FIELD ELECTROSTATICS */
 433             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 434             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 435
 436             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 437
 438             /* Update potential sum for this i atom from the interaction with this j atom. */
 439             velec            = _mm_and_ps(velec,cutoff_mask);
 440             velecsum         = _mm_add_ps(velecsum,velec);
 441
 442             fscal            = felec;
 443
 444             fscal            = _mm_and_ps(fscal,cutoff_mask);
 445
 446             /* Calculate temporary vectorial force */
 447             tx               = _mm_mul_ps(fscal,dx10);
 448             ty               = _mm_mul_ps(fscal,dy10);
 449             tz               = _mm_mul_ps(fscal,dz10);
 450
 451             /* Update vectorial force */
 452             fix1             = _mm_add_ps(fix1,tx);
 453             fiy1             = _mm_add_ps(fiy1,ty);
 454             fiz1             = _mm_add_ps(fiz1,tz);
 455
 456             fjx0             = _mm_add_ps(fjx0,tx);
 457             fjy0             = _mm_add_ps(fjy0,ty);
 458             fjz0             = _mm_add_ps(fjz0,tz);
 459
 460             }
 461
 462             /**************************
 463              * CALCULATE INTERACTIONS *
 464              **************************/
 465
 466             if (gmx_mm_any_lt(rsq11,rcutoff2))
 467             {
 468
 469             /* REACTION-FIELD ELECTROSTATICS */
 470             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 471             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 472
 473             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 474
 475             /* Update potential sum for this i atom from the interaction with this j atom. */
 476             velec            = _mm_and_ps(velec,cutoff_mask);
 477             velecsum         = _mm_add_ps(velecsum,velec);
 478
 479             fscal            = felec;
 480
 481             fscal            = _mm_and_ps(fscal,cutoff_mask);
 482
 483             /* Calculate temporary vectorial force */
 484             tx               = _mm_mul_ps(fscal,dx11);
 485             ty               = _mm_mul_ps(fscal,dy11);
 486             tz               = _mm_mul_ps(fscal,dz11);
 487
 488             /* Update vectorial force */
 489             fix1             = _mm_add_ps(fix1,tx);
 490             fiy1             = _mm_add_ps(fiy1,ty);
 491             fiz1             = _mm_add_ps(fiz1,tz);
 492
 493             fjx1             = _mm_add_ps(fjx1,tx);
 494             fjy1             = _mm_add_ps(fjy1,ty);
 495             fjz1             = _mm_add_ps(fjz1,tz);
 496
 497             }
 498
 499             /**************************
 500              * CALCULATE INTERACTIONS *
 501              **************************/
 502
 503             if (gmx_mm_any_lt(rsq12,rcutoff2))
 504             {
 505
 506             /* REACTION-FIELD ELECTROSTATICS */
 507             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 508             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 509
 510             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             velec            = _mm_and_ps(velec,cutoff_mask);
 514             velecsum         = _mm_add_ps(velecsum,velec);
 515
 516             fscal            = felec;
 517
 518             fscal            = _mm_and_ps(fscal,cutoff_mask);
 519
 520             /* Calculate temporary vectorial force */
 521             tx               = _mm_mul_ps(fscal,dx12);
 522             ty               = _mm_mul_ps(fscal,dy12);
 523             tz               = _mm_mul_ps(fscal,dz12);
 524
 525             /* Update vectorial force */
 526             fix1             = _mm_add_ps(fix1,tx);
 527             fiy1             = _mm_add_ps(fiy1,ty);
 528             fiz1             = _mm_add_ps(fiz1,tz);
 529
 530             fjx2             = _mm_add_ps(fjx2,tx);
 531             fjy2             = _mm_add_ps(fjy2,ty);
 532             fjz2             = _mm_add_ps(fjz2,tz);
 533
 534             }
 535
 536             /**************************
 537              * CALCULATE INTERACTIONS *
 538              **************************/
 539
 540             if (gmx_mm_any_lt(rsq20,rcutoff2))
 541             {
 542
 543             /* REACTION-FIELD ELECTROSTATICS */
 544             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 545             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 546
 547             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 548
 549             /* Update potential sum for this i atom from the interaction with this j atom. */
 550             velec            = _mm_and_ps(velec,cutoff_mask);
 551             velecsum         = _mm_add_ps(velecsum,velec);
 552
 553             fscal            = felec;
 554
 555             fscal            = _mm_and_ps(fscal,cutoff_mask);
 556
 557             /* Calculate temporary vectorial force */
 558             tx               = _mm_mul_ps(fscal,dx20);
 559             ty               = _mm_mul_ps(fscal,dy20);
 560             tz               = _mm_mul_ps(fscal,dz20);
 561
 562             /* Update vectorial force */
 563             fix2             = _mm_add_ps(fix2,tx);
 564             fiy2             = _mm_add_ps(fiy2,ty);
 565             fiz2             = _mm_add_ps(fiz2,tz);
 566
 567             fjx0             = _mm_add_ps(fjx0,tx);
 568             fjy0             = _mm_add_ps(fjy0,ty);
 569             fjz0             = _mm_add_ps(fjz0,tz);
 570
 571             }
 572
 573             /**************************
 574              * CALCULATE INTERACTIONS *
 575              **************************/
 576
 577             if (gmx_mm_any_lt(rsq21,rcutoff2))
 578             {
 579
 580             /* REACTION-FIELD ELECTROSTATICS */
 581             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 582             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 583
 584             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 585
 586             /* Update potential sum for this i atom from the interaction with this j atom. */
 587             velec            = _mm_and_ps(velec,cutoff_mask);
 588             velecsum         = _mm_add_ps(velecsum,velec);
 589
 590             fscal            = felec;
 591
 592             fscal            = _mm_and_ps(fscal,cutoff_mask);
 593
 594             /* Calculate temporary vectorial force */
 595             tx               = _mm_mul_ps(fscal,dx21);
 596             ty               = _mm_mul_ps(fscal,dy21);
 597             tz               = _mm_mul_ps(fscal,dz21);
 598
 599             /* Update vectorial force */
 600             fix2             = _mm_add_ps(fix2,tx);
 601             fiy2             = _mm_add_ps(fiy2,ty);
 602             fiz2             = _mm_add_ps(fiz2,tz);
 603
 604             fjx1             = _mm_add_ps(fjx1,tx);
 605             fjy1             = _mm_add_ps(fjy1,ty);
 606             fjz1             = _mm_add_ps(fjz1,tz);
 607
 608             }
 609
 610             /**************************
 611              * CALCULATE INTERACTIONS *
 612              **************************/
 613
 614             if (gmx_mm_any_lt(rsq22,rcutoff2))
 615             {
 616
 617             /* REACTION-FIELD ELECTROSTATICS */
 618             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 619             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 620
 621             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 622
 623             /* Update potential sum for this i atom from the interaction with this j atom. */
 624             velec            = _mm_and_ps(velec,cutoff_mask);
 625             velecsum         = _mm_add_ps(velecsum,velec);
 626
 627             fscal            = felec;
 628
 629             fscal            = _mm_and_ps(fscal,cutoff_mask);
 630
 631             /* Calculate temporary vectorial force */
 632             tx               = _mm_mul_ps(fscal,dx22);
 633             ty               = _mm_mul_ps(fscal,dy22);
 634             tz               = _mm_mul_ps(fscal,dz22);
 635
 636             /* Update vectorial force */
 637             fix2             = _mm_add_ps(fix2,tx);
 638             fiy2             = _mm_add_ps(fiy2,ty);
 639             fiz2             = _mm_add_ps(fiz2,tz);
 640
 641             fjx2             = _mm_add_ps(fjx2,tx);
 642             fjy2             = _mm_add_ps(fjy2,ty);
 643             fjz2             = _mm_add_ps(fjz2,tz);
 644
 645             }
 646
 647             fjptrA             = f+j_coord_offsetA;
 648             fjptrB             = f+j_coord_offsetB;
 649             fjptrC             = f+j_coord_offsetC;
 650             fjptrD             = f+j_coord_offsetD;
 651
 652             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 653                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 654
 655             /* Inner loop uses 342 flops */
 656         }
 657
 658         if(jidx<j_index_end)
 659         {
 660
 661             /* Get j neighbor index, and coordinate index */
 662             jnrlistA         = jjnr[jidx];
 663             jnrlistB         = jjnr[jidx+1];
 664             jnrlistC         = jjnr[jidx+2];
 665             jnrlistD         = jjnr[jidx+3];
 666             /* Sign of each element will be negative for non-real atoms.
 667              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 668              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 669              */
 670             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 671             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 672             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 673             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 674             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 675             j_coord_offsetA  = DIM*jnrA;
 676             j_coord_offsetB  = DIM*jnrB;
 677             j_coord_offsetC  = DIM*jnrC;
 678             j_coord_offsetD  = DIM*jnrD;
 679
 680             /* load j atom coordinates */
 681             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 682                                               x+j_coord_offsetC,x+j_coord_offsetD,
 683                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 684
 685             /* Calculate displacement vector */
 686             dx00             = _mm_sub_ps(ix0,jx0);
 687             dy00             = _mm_sub_ps(iy0,jy0);
 688             dz00             = _mm_sub_ps(iz0,jz0);
 689             dx01             = _mm_sub_ps(ix0,jx1);
 690             dy01             = _mm_sub_ps(iy0,jy1);
 691             dz01             = _mm_sub_ps(iz0,jz1);
 692             dx02             = _mm_sub_ps(ix0,jx2);
 693             dy02             = _mm_sub_ps(iy0,jy2);
 694             dz02             = _mm_sub_ps(iz0,jz2);
 695             dx10             = _mm_sub_ps(ix1,jx0);
 696             dy10             = _mm_sub_ps(iy1,jy0);
 697             dz10             = _mm_sub_ps(iz1,jz0);
 698             dx11             = _mm_sub_ps(ix1,jx1);
 699             dy11             = _mm_sub_ps(iy1,jy1);
 700             dz11             = _mm_sub_ps(iz1,jz1);
 701             dx12             = _mm_sub_ps(ix1,jx2);
 702             dy12             = _mm_sub_ps(iy1,jy2);
 703             dz12             = _mm_sub_ps(iz1,jz2);
 704             dx20             = _mm_sub_ps(ix2,jx0);
 705             dy20             = _mm_sub_ps(iy2,jy0);
 706             dz20             = _mm_sub_ps(iz2,jz0);
 707             dx21             = _mm_sub_ps(ix2,jx1);
 708             dy21             = _mm_sub_ps(iy2,jy1);
 709             dz21             = _mm_sub_ps(iz2,jz1);
 710             dx22             = _mm_sub_ps(ix2,jx2);
 711             dy22             = _mm_sub_ps(iy2,jy2);
 712             dz22             = _mm_sub_ps(iz2,jz2);
 713
 714             /* Calculate squared distance and things based on it */
 715             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 716             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 717             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 718             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 719             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 720             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 721             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 722             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 723             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 724
 725             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 726             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 727             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 728             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 729             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 730             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 731             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 732             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 733             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 734
 735             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 736             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 737             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 738             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 739             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 740             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 741             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 742             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 743             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 744
 745             fjx0             = _mm_setzero_ps();
 746             fjy0             = _mm_setzero_ps();
 747             fjz0             = _mm_setzero_ps();
 748             fjx1             = _mm_setzero_ps();
 749             fjy1             = _mm_setzero_ps();
 750             fjz1             = _mm_setzero_ps();
 751             fjx2             = _mm_setzero_ps();
 752             fjy2             = _mm_setzero_ps();
 753             fjz2             = _mm_setzero_ps();
 754
 755             /**************************
 756              * CALCULATE INTERACTIONS *
 757              **************************/
 758
 759             if (gmx_mm_any_lt(rsq00,rcutoff2))
 760             {
 761
 762             /* REACTION-FIELD ELECTROSTATICS */
 763             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 764             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 765
 766             /* LENNARD-JONES DISPERSION/REPULSION */
 767
 768             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 769             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 770             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 771             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 772                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 773             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 774
 775             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 776
 777             /* Update potential sum for this i atom from the interaction with this j atom. */
 778             velec            = _mm_and_ps(velec,cutoff_mask);
 779             velec            = _mm_andnot_ps(dummy_mask,velec);
 780             velecsum         = _mm_add_ps(velecsum,velec);
 781             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 782             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 783             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 784
 785             fscal            = _mm_add_ps(felec,fvdw);
 786
 787             fscal            = _mm_and_ps(fscal,cutoff_mask);
 788
 789             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 790
 791             /* Calculate temporary vectorial force */
 792             tx               = _mm_mul_ps(fscal,dx00);
 793             ty               = _mm_mul_ps(fscal,dy00);
 794             tz               = _mm_mul_ps(fscal,dz00);
 795
 796             /* Update vectorial force */
 797             fix0             = _mm_add_ps(fix0,tx);
 798             fiy0             = _mm_add_ps(fiy0,ty);
 799             fiz0             = _mm_add_ps(fiz0,tz);
 800
 801             fjx0             = _mm_add_ps(fjx0,tx);
 802             fjy0             = _mm_add_ps(fjy0,ty);
 803             fjz0             = _mm_add_ps(fjz0,tz);
 804
 805             }
 806
 807             /**************************
 808              * CALCULATE INTERACTIONS *
 809              **************************/
 810
 811             if (gmx_mm_any_lt(rsq01,rcutoff2))
 812             {
 813
 814             /* REACTION-FIELD ELECTROSTATICS */
 815             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 816             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 817
 818             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 819
 820             /* Update potential sum for this i atom from the interaction with this j atom. */
 821             velec            = _mm_and_ps(velec,cutoff_mask);
 822             velec            = _mm_andnot_ps(dummy_mask,velec);
 823             velecsum         = _mm_add_ps(velecsum,velec);
 824
 825             fscal            = felec;
 826
 827             fscal            = _mm_and_ps(fscal,cutoff_mask);
 828
 829             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 830
 831             /* Calculate temporary vectorial force */
 832             tx               = _mm_mul_ps(fscal,dx01);
 833             ty               = _mm_mul_ps(fscal,dy01);
 834             tz               = _mm_mul_ps(fscal,dz01);
 835
 836             /* Update vectorial force */
 837             fix0             = _mm_add_ps(fix0,tx);
 838             fiy0             = _mm_add_ps(fiy0,ty);
 839             fiz0             = _mm_add_ps(fiz0,tz);
 840
 841             fjx1             = _mm_add_ps(fjx1,tx);
 842             fjy1             = _mm_add_ps(fjy1,ty);
 843             fjz1             = _mm_add_ps(fjz1,tz);
 844
 845             }
 846
 847             /**************************
 848              * CALCULATE INTERACTIONS *
 849              **************************/
 850
 851             if (gmx_mm_any_lt(rsq02,rcutoff2))
 852             {
 853
 854             /* REACTION-FIELD ELECTROSTATICS */
 855             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 856             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 857
 858             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 859
 860             /* Update potential sum for this i atom from the interaction with this j atom. */
 861             velec            = _mm_and_ps(velec,cutoff_mask);
 862             velec            = _mm_andnot_ps(dummy_mask,velec);
 863             velecsum         = _mm_add_ps(velecsum,velec);
 864
 865             fscal            = felec;
 866
 867             fscal            = _mm_and_ps(fscal,cutoff_mask);
 868
 869             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 870
 871             /* Calculate temporary vectorial force */
 872             tx               = _mm_mul_ps(fscal,dx02);
 873             ty               = _mm_mul_ps(fscal,dy02);
 874             tz               = _mm_mul_ps(fscal,dz02);
 875
 876             /* Update vectorial force */
 877             fix0             = _mm_add_ps(fix0,tx);
 878             fiy0             = _mm_add_ps(fiy0,ty);
 879             fiz0             = _mm_add_ps(fiz0,tz);
 880
 881             fjx2             = _mm_add_ps(fjx2,tx);
 882             fjy2             = _mm_add_ps(fjy2,ty);
 883             fjz2             = _mm_add_ps(fjz2,tz);
 884
 885             }
 886
 887             /**************************
 888              * CALCULATE INTERACTIONS *
 889              **************************/
 890
 891             if (gmx_mm_any_lt(rsq10,rcutoff2))
 892             {
 893
 894             /* REACTION-FIELD ELECTROSTATICS */
 895             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 896             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 897
 898             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 899
 900             /* Update potential sum for this i atom from the interaction with this j atom. */
 901             velec            = _mm_and_ps(velec,cutoff_mask);
 902             velec            = _mm_andnot_ps(dummy_mask,velec);
 903             velecsum         = _mm_add_ps(velecsum,velec);
 904
 905             fscal            = felec;
 906
 907             fscal            = _mm_and_ps(fscal,cutoff_mask);
 908
 909             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 910
 911             /* Calculate temporary vectorial force */
 912             tx               = _mm_mul_ps(fscal,dx10);
 913             ty               = _mm_mul_ps(fscal,dy10);
 914             tz               = _mm_mul_ps(fscal,dz10);
 915
 916             /* Update vectorial force */
 917             fix1             = _mm_add_ps(fix1,tx);
 918             fiy1             = _mm_add_ps(fiy1,ty);
 919             fiz1             = _mm_add_ps(fiz1,tz);
 920
 921             fjx0             = _mm_add_ps(fjx0,tx);
 922             fjy0             = _mm_add_ps(fjy0,ty);
 923             fjz0             = _mm_add_ps(fjz0,tz);
 924
 925             }
 926
 927             /**************************
 928              * CALCULATE INTERACTIONS *
 929              **************************/
 930
 931             if (gmx_mm_any_lt(rsq11,rcutoff2))
 932             {
 933
 934             /* REACTION-FIELD ELECTROSTATICS */
 935             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 936             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 937
 938             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 939
 940             /* Update potential sum for this i atom from the interaction with this j atom. */
 941             velec            = _mm_and_ps(velec,cutoff_mask);
 942             velec            = _mm_andnot_ps(dummy_mask,velec);
 943             velecsum         = _mm_add_ps(velecsum,velec);
 944
 945             fscal            = felec;
 946
 947             fscal            = _mm_and_ps(fscal,cutoff_mask);
 948
 949             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 950
 951             /* Calculate temporary vectorial force */
 952             tx               = _mm_mul_ps(fscal,dx11);
 953             ty               = _mm_mul_ps(fscal,dy11);
 954             tz               = _mm_mul_ps(fscal,dz11);
 955
 956             /* Update vectorial force */
 957             fix1             = _mm_add_ps(fix1,tx);
 958             fiy1             = _mm_add_ps(fiy1,ty);
 959             fiz1             = _mm_add_ps(fiz1,tz);
 960
 961             fjx1             = _mm_add_ps(fjx1,tx);
 962             fjy1             = _mm_add_ps(fjy1,ty);
 963             fjz1             = _mm_add_ps(fjz1,tz);
 964
 965             }
 966
 967             /**************************
 968              * CALCULATE INTERACTIONS *
 969              **************************/
 970
 971             if (gmx_mm_any_lt(rsq12,rcutoff2))
 972             {
 973
 974             /* REACTION-FIELD ELECTROSTATICS */
 975             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 976             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 977
 978             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 979
 980             /* Update potential sum for this i atom from the interaction with this j atom. */
 981             velec            = _mm_and_ps(velec,cutoff_mask);
 982             velec            = _mm_andnot_ps(dummy_mask,velec);
 983             velecsum         = _mm_add_ps(velecsum,velec);
 984
 985             fscal            = felec;
 986
 987             fscal            = _mm_and_ps(fscal,cutoff_mask);
 988
 989             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 990
 991             /* Calculate temporary vectorial force */
 992             tx               = _mm_mul_ps(fscal,dx12);
 993             ty               = _mm_mul_ps(fscal,dy12);
 994             tz               = _mm_mul_ps(fscal,dz12);
 995
 996             /* Update vectorial force */
 997             fix1             = _mm_add_ps(fix1,tx);
 998             fiy1             = _mm_add_ps(fiy1,ty);
 999             fiz1             = _mm_add_ps(fiz1,tz);
1000
1001             fjx2             = _mm_add_ps(fjx2,tx);
1002             fjy2             = _mm_add_ps(fjy2,ty);
1003             fjz2             = _mm_add_ps(fjz2,tz);
1004
1005             }
1006
1007             /**************************
1008              * CALCULATE INTERACTIONS *
1009              **************************/
1010
1011             if (gmx_mm_any_lt(rsq20,rcutoff2))
1012             {
1013
1014             /* REACTION-FIELD ELECTROSTATICS */
1015             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
1016             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1017
1018             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1019
1020             /* Update potential sum for this i atom from the interaction with this j atom. */
1021             velec            = _mm_and_ps(velec,cutoff_mask);
1022             velec            = _mm_andnot_ps(dummy_mask,velec);
1023             velecsum         = _mm_add_ps(velecsum,velec);
1024
1025             fscal            = felec;
1026
1027             fscal            = _mm_and_ps(fscal,cutoff_mask);
1028
1029             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1030
1031             /* Calculate temporary vectorial force */
1032             tx               = _mm_mul_ps(fscal,dx20);
1033             ty               = _mm_mul_ps(fscal,dy20);
1034             tz               = _mm_mul_ps(fscal,dz20);
1035
1036             /* Update vectorial force */
1037             fix2             = _mm_add_ps(fix2,tx);
1038             fiy2             = _mm_add_ps(fiy2,ty);
1039             fiz2             = _mm_add_ps(fiz2,tz);
1040
1041             fjx0             = _mm_add_ps(fjx0,tx);
1042             fjy0             = _mm_add_ps(fjy0,ty);
1043             fjz0             = _mm_add_ps(fjz0,tz);
1044
1045             }
1046
1047             /**************************
1048              * CALCULATE INTERACTIONS *
1049              **************************/
1050
1051             if (gmx_mm_any_lt(rsq21,rcutoff2))
1052             {
1053
1054             /* REACTION-FIELD ELECTROSTATICS */
1055             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1056             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1057
1058             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1059
1060             /* Update potential sum for this i atom from the interaction with this j atom. */
1061             velec            = _mm_and_ps(velec,cutoff_mask);
1062             velec            = _mm_andnot_ps(dummy_mask,velec);
1063             velecsum         = _mm_add_ps(velecsum,velec);
1064
1065             fscal            = felec;
1066
1067             fscal            = _mm_and_ps(fscal,cutoff_mask);
1068
1069             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1070
1071             /* Calculate temporary vectorial force */
1072             tx               = _mm_mul_ps(fscal,dx21);
1073             ty               = _mm_mul_ps(fscal,dy21);
1074             tz               = _mm_mul_ps(fscal,dz21);
1075
1076             /* Update vectorial force */
1077             fix2             = _mm_add_ps(fix2,tx);
1078             fiy2             = _mm_add_ps(fiy2,ty);
1079             fiz2             = _mm_add_ps(fiz2,tz);
1080
1081             fjx1             = _mm_add_ps(fjx1,tx);
1082             fjy1             = _mm_add_ps(fjy1,ty);
1083             fjz1             = _mm_add_ps(fjz1,tz);
1084
1085             }
1086
1087             /**************************
1088              * CALCULATE INTERACTIONS *
1089              **************************/
1090
1091             if (gmx_mm_any_lt(rsq22,rcutoff2))
1092             {
1093
1094             /* REACTION-FIELD ELECTROSTATICS */
1095             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1096             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1097
1098             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1099
1100             /* Update potential sum for this i atom from the interaction with this j atom. */
1101             velec            = _mm_and_ps(velec,cutoff_mask);
1102             velec            = _mm_andnot_ps(dummy_mask,velec);
1103             velecsum         = _mm_add_ps(velecsum,velec);
1104
1105             fscal            = felec;
1106
1107             fscal            = _mm_and_ps(fscal,cutoff_mask);
1108
1109             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1110
1111             /* Calculate temporary vectorial force */
1112             tx               = _mm_mul_ps(fscal,dx22);
1113             ty               = _mm_mul_ps(fscal,dy22);
1114             tz               = _mm_mul_ps(fscal,dz22);
1115
1116             /* Update vectorial force */
1117             fix2             = _mm_add_ps(fix2,tx);
1118             fiy2             = _mm_add_ps(fiy2,ty);
1119             fiz2             = _mm_add_ps(fiz2,tz);
1120
1121             fjx2             = _mm_add_ps(fjx2,tx);
1122             fjy2             = _mm_add_ps(fjy2,ty);
1123             fjz2             = _mm_add_ps(fjz2,tz);
1124
1125             }
1126
1127             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1128             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1129             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1130             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1131
1132             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1133                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1134
1135             /* Inner loop uses 342 flops */
1136         }
1137
1138         /* End of innermost loop */
1139
1140         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1141                                               f+i_coord_offset,fshift+i_shift_offset);
1142
1143         ggid                        = gid[iidx];
1144         /* Update potential energies */
1145         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1146         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1147
1148         /* Increment number of inner iterations */
1149         inneriter                  += j_index_end - j_index_start;
1150
1151         /* Outer loop uses 20 flops */
1152     }
1153
1154     /* Increment number of outer iterations */
1155     outeriter        += nri;
1156
1157     /* Update outer/inner flops */
1158
1159     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*342);
1160 }
1161 /*
1162  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse2_single
1163  * Electrostatics interaction: ReactionField
1164  * VdW interaction:            LennardJones
1165  * Geometry:                   Water3-Water3
1166  * Calculate force/pot:        Force
1167  */
1168 void
1169 nb_kernel_ElecRFCut_VdwLJSh_GeomW3W3_F_sse2_single
1170                     (t_nblist                    * gmx_restrict       nlist,
1171                      rvec                        * gmx_restrict          xx,
1172                      rvec                        * gmx_restrict          ff,
1173                      t_forcerec                  * gmx_restrict          fr,
1174                      t_mdatoms                   * gmx_restrict     mdatoms,
1175                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1176                      t_nrnb                      * gmx_restrict        nrnb)
1177 {
1178     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1179      * just 0 for non-waters.
1180      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1181      * jnr indices corresponding to data put in the four positions in the SIMD register.
1182      */
1183     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1184     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1185     int              jnrA,jnrB,jnrC,jnrD;
1186     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1187     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1188     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1189     real             rcutoff_scalar;
1190     real             *shiftvec,*fshift,*x,*f;
1191     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1192     real             scratch[4*DIM];
1193     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1194     int              vdwioffset0;
1195     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1196     int              vdwioffset1;
1197     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1198     int              vdwioffset2;
1199     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1200     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1201     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1202     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1203     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1204     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1205     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1206     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1207     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1208     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1209     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1210     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1211     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1212     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1213     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1214     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1215     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1216     real             *charge;
1217     int              nvdwtype;
1218     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1219     int              *vdwtype;
1220     real             *vdwparam;
1221     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1222     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1223     __m128           dummy_mask,cutoff_mask;
1224     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1225     __m128           one     = _mm_set1_ps(1.0);
1226     __m128           two     = _mm_set1_ps(2.0);
1227     x                = xx[0];
1228     f                = ff[0];
1229
1230     nri              = nlist->nri;
1231     iinr             = nlist->iinr;
1232     jindex           = nlist->jindex;
1233     jjnr             = nlist->jjnr;
1234     shiftidx         = nlist->shift;
1235     gid              = nlist->gid;
1236     shiftvec         = fr->shift_vec[0];
1237     fshift           = fr->fshift[0];
1238     facel            = _mm_set1_ps(fr->epsfac);
1239     charge           = mdatoms->chargeA;
1240     krf              = _mm_set1_ps(fr->ic->k_rf);
1241     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1242     crf              = _mm_set1_ps(fr->ic->c_rf);
1243     nvdwtype         = fr->ntype;
1244     vdwparam         = fr->nbfp;
1245     vdwtype          = mdatoms->typeA;
1246
1247     /* Setup water-specific parameters */
1248     inr              = nlist->iinr[0];
1249     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1250     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1251     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1252     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1253
1254     jq0              = _mm_set1_ps(charge[inr+0]);
1255     jq1              = _mm_set1_ps(charge[inr+1]);
1256     jq2              = _mm_set1_ps(charge[inr+2]);
1257     vdwjidx0A        = 2*vdwtype[inr+0];
1258     qq00             = _mm_mul_ps(iq0,jq0);
1259     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1260     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1261     qq01             = _mm_mul_ps(iq0,jq1);
1262     qq02             = _mm_mul_ps(iq0,jq2);
1263     qq10             = _mm_mul_ps(iq1,jq0);
1264     qq11             = _mm_mul_ps(iq1,jq1);
1265     qq12             = _mm_mul_ps(iq1,jq2);
1266     qq20             = _mm_mul_ps(iq2,jq0);
1267     qq21             = _mm_mul_ps(iq2,jq1);
1268     qq22             = _mm_mul_ps(iq2,jq2);
1269
1270     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1271     rcutoff_scalar   = fr->rcoulomb;
1272     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1273     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1274
1275     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1276     rvdw             = _mm_set1_ps(fr->rvdw);
1277
1278     /* Avoid stupid compiler warnings */
1279     jnrA = jnrB = jnrC = jnrD = 0;
1280     j_coord_offsetA = 0;
1281     j_coord_offsetB = 0;
1282     j_coord_offsetC = 0;
1283     j_coord_offsetD = 0;
1284
1285     outeriter        = 0;
1286     inneriter        = 0;
1287
1288     for(iidx=0;iidx<4*DIM;iidx++)
1289     {
1290         scratch[iidx] = 0.0;
1291     }
1292
1293     /* Start outer loop over neighborlists */
1294     for(iidx=0; iidx<nri; iidx++)
1295     {
1296         /* Load shift vector for this list */
1297         i_shift_offset   = DIM*shiftidx[iidx];
1298
1299         /* Load limits for loop over neighbors */
1300         j_index_start    = jindex[iidx];
1301         j_index_end      = jindex[iidx+1];
1302
1303         /* Get outer coordinate index */
1304         inr              = iinr[iidx];
1305         i_coord_offset   = DIM*inr;
1306
1307         /* Load i particle coords and add shift vector */
1308         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1309                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1310
1311         fix0             = _mm_setzero_ps();
1312         fiy0             = _mm_setzero_ps();
1313         fiz0             = _mm_setzero_ps();
1314         fix1             = _mm_setzero_ps();
1315         fiy1             = _mm_setzero_ps();
1316         fiz1             = _mm_setzero_ps();
1317         fix2             = _mm_setzero_ps();
1318         fiy2             = _mm_setzero_ps();
1319         fiz2             = _mm_setzero_ps();
1320
1321         /* Start inner kernel loop */
1322         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1323         {
1324
1325             /* Get j neighbor index, and coordinate index */
1326             jnrA             = jjnr[jidx];
1327             jnrB             = jjnr[jidx+1];
1328             jnrC             = jjnr[jidx+2];
1329             jnrD             = jjnr[jidx+3];
1330             j_coord_offsetA  = DIM*jnrA;
1331             j_coord_offsetB  = DIM*jnrB;
1332             j_coord_offsetC  = DIM*jnrC;
1333             j_coord_offsetD  = DIM*jnrD;
1334
1335             /* load j atom coordinates */
1336             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1337                                               x+j_coord_offsetC,x+j_coord_offsetD,
1338                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1339
1340             /* Calculate displacement vector */
1341             dx00             = _mm_sub_ps(ix0,jx0);
1342             dy00             = _mm_sub_ps(iy0,jy0);
1343             dz00             = _mm_sub_ps(iz0,jz0);
1344             dx01             = _mm_sub_ps(ix0,jx1);
1345             dy01             = _mm_sub_ps(iy0,jy1);
1346             dz01             = _mm_sub_ps(iz0,jz1);
1347             dx02             = _mm_sub_ps(ix0,jx2);
1348             dy02             = _mm_sub_ps(iy0,jy2);
1349             dz02             = _mm_sub_ps(iz0,jz2);
1350             dx10             = _mm_sub_ps(ix1,jx0);
1351             dy10             = _mm_sub_ps(iy1,jy0);
1352             dz10             = _mm_sub_ps(iz1,jz0);
1353             dx11             = _mm_sub_ps(ix1,jx1);
1354             dy11             = _mm_sub_ps(iy1,jy1);
1355             dz11             = _mm_sub_ps(iz1,jz1);
1356             dx12             = _mm_sub_ps(ix1,jx2);
1357             dy12             = _mm_sub_ps(iy1,jy2);
1358             dz12             = _mm_sub_ps(iz1,jz2);
1359             dx20             = _mm_sub_ps(ix2,jx0);
1360             dy20             = _mm_sub_ps(iy2,jy0);
1361             dz20             = _mm_sub_ps(iz2,jz0);
1362             dx21             = _mm_sub_ps(ix2,jx1);
1363             dy21             = _mm_sub_ps(iy2,jy1);
1364             dz21             = _mm_sub_ps(iz2,jz1);
1365             dx22             = _mm_sub_ps(ix2,jx2);
1366             dy22             = _mm_sub_ps(iy2,jy2);
1367             dz22             = _mm_sub_ps(iz2,jz2);
1368
1369             /* Calculate squared distance and things based on it */
1370             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1371             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1372             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1373             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1374             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1375             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1376             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1377             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1378             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1379
1380             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1381             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1382             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1383             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1384             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1385             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1386             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1387             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1388             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1389
1390             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1391             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1392             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1393             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1394             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1395             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1396             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1397             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1398             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1399
1400             fjx0             = _mm_setzero_ps();
1401             fjy0             = _mm_setzero_ps();
1402             fjz0             = _mm_setzero_ps();
1403             fjx1             = _mm_setzero_ps();
1404             fjy1             = _mm_setzero_ps();
1405             fjz1             = _mm_setzero_ps();
1406             fjx2             = _mm_setzero_ps();
1407             fjy2             = _mm_setzero_ps();
1408             fjz2             = _mm_setzero_ps();
1409
1410             /**************************
1411              * CALCULATE INTERACTIONS *
1412              **************************/
1413
1414             if (gmx_mm_any_lt(rsq00,rcutoff2))
1415             {
1416
1417             /* REACTION-FIELD ELECTROSTATICS */
1418             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1419
1420             /* LENNARD-JONES DISPERSION/REPULSION */
1421
1422             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1423             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1424
1425             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1426
1427             fscal            = _mm_add_ps(felec,fvdw);
1428
1429             fscal            = _mm_and_ps(fscal,cutoff_mask);
1430
1431             /* Calculate temporary vectorial force */
1432             tx               = _mm_mul_ps(fscal,dx00);
1433             ty               = _mm_mul_ps(fscal,dy00);
1434             tz               = _mm_mul_ps(fscal,dz00);
1435
1436             /* Update vectorial force */
1437             fix0             = _mm_add_ps(fix0,tx);
1438             fiy0             = _mm_add_ps(fiy0,ty);
1439             fiz0             = _mm_add_ps(fiz0,tz);
1440
1441             fjx0             = _mm_add_ps(fjx0,tx);
1442             fjy0             = _mm_add_ps(fjy0,ty);
1443             fjz0             = _mm_add_ps(fjz0,tz);
1444
1445             }
1446
1447             /**************************
1448              * CALCULATE INTERACTIONS *
1449              **************************/
1450
1451             if (gmx_mm_any_lt(rsq01,rcutoff2))
1452             {
1453
1454             /* REACTION-FIELD ELECTROSTATICS */
1455             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1456
1457             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1458
1459             fscal            = felec;
1460
1461             fscal            = _mm_and_ps(fscal,cutoff_mask);
1462
1463             /* Calculate temporary vectorial force */
1464             tx               = _mm_mul_ps(fscal,dx01);
1465             ty               = _mm_mul_ps(fscal,dy01);
1466             tz               = _mm_mul_ps(fscal,dz01);
1467
1468             /* Update vectorial force */
1469             fix0             = _mm_add_ps(fix0,tx);
1470             fiy0             = _mm_add_ps(fiy0,ty);
1471             fiz0             = _mm_add_ps(fiz0,tz);
1472
1473             fjx1             = _mm_add_ps(fjx1,tx);
1474             fjy1             = _mm_add_ps(fjy1,ty);
1475             fjz1             = _mm_add_ps(fjz1,tz);
1476
1477             }
1478
1479             /**************************
1480              * CALCULATE INTERACTIONS *
1481              **************************/
1482
1483             if (gmx_mm_any_lt(rsq02,rcutoff2))
1484             {
1485
1486             /* REACTION-FIELD ELECTROSTATICS */
1487             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1488
1489             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1490
1491             fscal            = felec;
1492
1493             fscal            = _mm_and_ps(fscal,cutoff_mask);
1494
1495             /* Calculate temporary vectorial force */
1496             tx               = _mm_mul_ps(fscal,dx02);
1497             ty               = _mm_mul_ps(fscal,dy02);
1498             tz               = _mm_mul_ps(fscal,dz02);
1499
1500             /* Update vectorial force */
1501             fix0             = _mm_add_ps(fix0,tx);
1502             fiy0             = _mm_add_ps(fiy0,ty);
1503             fiz0             = _mm_add_ps(fiz0,tz);
1504
1505             fjx2             = _mm_add_ps(fjx2,tx);
1506             fjy2             = _mm_add_ps(fjy2,ty);
1507             fjz2             = _mm_add_ps(fjz2,tz);
1508
1509             }
1510
1511             /**************************
1512              * CALCULATE INTERACTIONS *
1513              **************************/
1514
1515             if (gmx_mm_any_lt(rsq10,rcutoff2))
1516             {
1517
1518             /* REACTION-FIELD ELECTROSTATICS */
1519             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1520
1521             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1522
1523             fscal            = felec;
1524
1525             fscal            = _mm_and_ps(fscal,cutoff_mask);
1526
1527             /* Calculate temporary vectorial force */
1528             tx               = _mm_mul_ps(fscal,dx10);
1529             ty               = _mm_mul_ps(fscal,dy10);
1530             tz               = _mm_mul_ps(fscal,dz10);
1531
1532             /* Update vectorial force */
1533             fix1             = _mm_add_ps(fix1,tx);
1534             fiy1             = _mm_add_ps(fiy1,ty);
1535             fiz1             = _mm_add_ps(fiz1,tz);
1536
1537             fjx0             = _mm_add_ps(fjx0,tx);
1538             fjy0             = _mm_add_ps(fjy0,ty);
1539             fjz0             = _mm_add_ps(fjz0,tz);
1540
1541             }
1542
1543             /**************************
1544              * CALCULATE INTERACTIONS *
1545              **************************/
1546
1547             if (gmx_mm_any_lt(rsq11,rcutoff2))
1548             {
1549
1550             /* REACTION-FIELD ELECTROSTATICS */
1551             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1552
1553             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1554
1555             fscal            = felec;
1556
1557             fscal            = _mm_and_ps(fscal,cutoff_mask);
1558
1559             /* Calculate temporary vectorial force */
1560             tx               = _mm_mul_ps(fscal,dx11);
1561             ty               = _mm_mul_ps(fscal,dy11);
1562             tz               = _mm_mul_ps(fscal,dz11);
1563
1564             /* Update vectorial force */
1565             fix1             = _mm_add_ps(fix1,tx);
1566             fiy1             = _mm_add_ps(fiy1,ty);
1567             fiz1             = _mm_add_ps(fiz1,tz);
1568
1569             fjx1             = _mm_add_ps(fjx1,tx);
1570             fjy1             = _mm_add_ps(fjy1,ty);
1571             fjz1             = _mm_add_ps(fjz1,tz);
1572
1573             }
1574
1575             /**************************
1576              * CALCULATE INTERACTIONS *
1577              **************************/
1578
1579             if (gmx_mm_any_lt(rsq12,rcutoff2))
1580             {
1581
1582             /* REACTION-FIELD ELECTROSTATICS */
1583             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1584
1585             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1586
1587             fscal            = felec;
1588
1589             fscal            = _mm_and_ps(fscal,cutoff_mask);
1590
1591             /* Calculate temporary vectorial force */
1592             tx               = _mm_mul_ps(fscal,dx12);
1593             ty               = _mm_mul_ps(fscal,dy12);
1594             tz               = _mm_mul_ps(fscal,dz12);
1595
1596             /* Update vectorial force */
1597             fix1             = _mm_add_ps(fix1,tx);
1598             fiy1             = _mm_add_ps(fiy1,ty);
1599             fiz1             = _mm_add_ps(fiz1,tz);
1600
1601             fjx2             = _mm_add_ps(fjx2,tx);
1602             fjy2             = _mm_add_ps(fjy2,ty);
1603             fjz2             = _mm_add_ps(fjz2,tz);
1604
1605             }
1606
1607             /**************************
1608              * CALCULATE INTERACTIONS *
1609              **************************/
1610
1611             if (gmx_mm_any_lt(rsq20,rcutoff2))
1612             {
1613
1614             /* REACTION-FIELD ELECTROSTATICS */
1615             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1616
1617             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1618
1619             fscal            = felec;
1620
1621             fscal            = _mm_and_ps(fscal,cutoff_mask);
1622
1623             /* Calculate temporary vectorial force */
1624             tx               = _mm_mul_ps(fscal,dx20);
1625             ty               = _mm_mul_ps(fscal,dy20);
1626             tz               = _mm_mul_ps(fscal,dz20);
1627
1628             /* Update vectorial force */
1629             fix2             = _mm_add_ps(fix2,tx);
1630             fiy2             = _mm_add_ps(fiy2,ty);
1631             fiz2             = _mm_add_ps(fiz2,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
1639             /**************************
1640              * CALCULATE INTERACTIONS *
1641              **************************/
1642
1643             if (gmx_mm_any_lt(rsq21,rcutoff2))
1644             {
1645
1646             /* REACTION-FIELD ELECTROSTATICS */
1647             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1648
1649             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1650
1651             fscal            = felec;
1652
1653             fscal            = _mm_and_ps(fscal,cutoff_mask);
1654
1655             /* Calculate temporary vectorial force */
1656             tx               = _mm_mul_ps(fscal,dx21);
1657             ty               = _mm_mul_ps(fscal,dy21);
1658             tz               = _mm_mul_ps(fscal,dz21);
1659
1660             /* Update vectorial force */
1661             fix2             = _mm_add_ps(fix2,tx);
1662             fiy2             = _mm_add_ps(fiy2,ty);
1663             fiz2             = _mm_add_ps(fiz2,tz);
1664
1665             fjx1             = _mm_add_ps(fjx1,tx);
1666             fjy1             = _mm_add_ps(fjy1,ty);
1667             fjz1             = _mm_add_ps(fjz1,tz);
1668
1669             }
1670
1671             /**************************
1672              * CALCULATE INTERACTIONS *
1673              **************************/
1674
1675             if (gmx_mm_any_lt(rsq22,rcutoff2))
1676             {
1677
1678             /* REACTION-FIELD ELECTROSTATICS */
1679             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1680
1681             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1682
1683             fscal            = felec;
1684
1685             fscal            = _mm_and_ps(fscal,cutoff_mask);
1686
1687             /* Calculate temporary vectorial force */
1688             tx               = _mm_mul_ps(fscal,dx22);
1689             ty               = _mm_mul_ps(fscal,dy22);
1690             tz               = _mm_mul_ps(fscal,dz22);
1691
1692             /* Update vectorial force */
1693             fix2             = _mm_add_ps(fix2,tx);
1694             fiy2             = _mm_add_ps(fiy2,ty);
1695             fiz2             = _mm_add_ps(fiz2,tz);
1696
1697             fjx2             = _mm_add_ps(fjx2,tx);
1698             fjy2             = _mm_add_ps(fjy2,ty);
1699             fjz2             = _mm_add_ps(fjz2,tz);
1700
1701             }
1702
1703             fjptrA             = f+j_coord_offsetA;
1704             fjptrB             = f+j_coord_offsetB;
1705             fjptrC             = f+j_coord_offsetC;
1706             fjptrD             = f+j_coord_offsetD;
1707
1708             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1709                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1710
1711             /* Inner loop uses 277 flops */
1712         }
1713
1714         if(jidx<j_index_end)
1715         {
1716
1717             /* Get j neighbor index, and coordinate index */
1718             jnrlistA         = jjnr[jidx];
1719             jnrlistB         = jjnr[jidx+1];
1720             jnrlistC         = jjnr[jidx+2];
1721             jnrlistD         = jjnr[jidx+3];
1722             /* Sign of each element will be negative for non-real atoms.
1723              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1724              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1725              */
1726             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1727             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1728             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1729             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1730             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1731             j_coord_offsetA  = DIM*jnrA;
1732             j_coord_offsetB  = DIM*jnrB;
1733             j_coord_offsetC  = DIM*jnrC;
1734             j_coord_offsetD  = DIM*jnrD;
1735
1736             /* load j atom coordinates */
1737             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1738                                               x+j_coord_offsetC,x+j_coord_offsetD,
1739                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1740
1741             /* Calculate displacement vector */
1742             dx00             = _mm_sub_ps(ix0,jx0);
1743             dy00             = _mm_sub_ps(iy0,jy0);
1744             dz00             = _mm_sub_ps(iz0,jz0);
1745             dx01             = _mm_sub_ps(ix0,jx1);
1746             dy01             = _mm_sub_ps(iy0,jy1);
1747             dz01             = _mm_sub_ps(iz0,jz1);
1748             dx02             = _mm_sub_ps(ix0,jx2);
1749             dy02             = _mm_sub_ps(iy0,jy2);
1750             dz02             = _mm_sub_ps(iz0,jz2);
1751             dx10             = _mm_sub_ps(ix1,jx0);
1752             dy10             = _mm_sub_ps(iy1,jy0);
1753             dz10             = _mm_sub_ps(iz1,jz0);
1754             dx11             = _mm_sub_ps(ix1,jx1);
1755             dy11             = _mm_sub_ps(iy1,jy1);
1756             dz11             = _mm_sub_ps(iz1,jz1);
1757             dx12             = _mm_sub_ps(ix1,jx2);
1758             dy12             = _mm_sub_ps(iy1,jy2);
1759             dz12             = _mm_sub_ps(iz1,jz2);
1760             dx20             = _mm_sub_ps(ix2,jx0);
1761             dy20             = _mm_sub_ps(iy2,jy0);
1762             dz20             = _mm_sub_ps(iz2,jz0);
1763             dx21             = _mm_sub_ps(ix2,jx1);
1764             dy21             = _mm_sub_ps(iy2,jy1);
1765             dz21             = _mm_sub_ps(iz2,jz1);
1766             dx22             = _mm_sub_ps(ix2,jx2);
1767             dy22             = _mm_sub_ps(iy2,jy2);
1768             dz22             = _mm_sub_ps(iz2,jz2);
1769
1770             /* Calculate squared distance and things based on it */
1771             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1772             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1773             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1774             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1775             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1776             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1777             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1778             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1779             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1780
1781             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1782             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1783             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1784             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1785             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1786             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1787             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1788             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1789             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1790
1791             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1792             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1793             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1794             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1795             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1796             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1797             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1798             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1799             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1800
1801             fjx0             = _mm_setzero_ps();
1802             fjy0             = _mm_setzero_ps();
1803             fjz0             = _mm_setzero_ps();
1804             fjx1             = _mm_setzero_ps();
1805             fjy1             = _mm_setzero_ps();
1806             fjz1             = _mm_setzero_ps();
1807             fjx2             = _mm_setzero_ps();
1808             fjy2             = _mm_setzero_ps();
1809             fjz2             = _mm_setzero_ps();
1810
1811             /**************************
1812              * CALCULATE INTERACTIONS *
1813              **************************/
1814
1815             if (gmx_mm_any_lt(rsq00,rcutoff2))
1816             {
1817
1818             /* REACTION-FIELD ELECTROSTATICS */
1819             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1820
1821             /* LENNARD-JONES DISPERSION/REPULSION */
1822
1823             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1824             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1825
1826             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1827
1828             fscal            = _mm_add_ps(felec,fvdw);
1829
1830             fscal            = _mm_and_ps(fscal,cutoff_mask);
1831
1832             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1833
1834             /* Calculate temporary vectorial force */
1835             tx               = _mm_mul_ps(fscal,dx00);
1836             ty               = _mm_mul_ps(fscal,dy00);
1837             tz               = _mm_mul_ps(fscal,dz00);
1838
1839             /* Update vectorial force */
1840             fix0             = _mm_add_ps(fix0,tx);
1841             fiy0             = _mm_add_ps(fiy0,ty);
1842             fiz0             = _mm_add_ps(fiz0,tz);
1843
1844             fjx0             = _mm_add_ps(fjx0,tx);
1845             fjy0             = _mm_add_ps(fjy0,ty);
1846             fjz0             = _mm_add_ps(fjz0,tz);
1847
1848             }
1849
1850             /**************************
1851              * CALCULATE INTERACTIONS *
1852              **************************/
1853
1854             if (gmx_mm_any_lt(rsq01,rcutoff2))
1855             {
1856
1857             /* REACTION-FIELD ELECTROSTATICS */
1858             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1859
1860             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1861
1862             fscal            = felec;
1863
1864             fscal            = _mm_and_ps(fscal,cutoff_mask);
1865
1866             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1867
1868             /* Calculate temporary vectorial force */
1869             tx               = _mm_mul_ps(fscal,dx01);
1870             ty               = _mm_mul_ps(fscal,dy01);
1871             tz               = _mm_mul_ps(fscal,dz01);
1872
1873             /* Update vectorial force */
1874             fix0             = _mm_add_ps(fix0,tx);
1875             fiy0             = _mm_add_ps(fiy0,ty);
1876             fiz0             = _mm_add_ps(fiz0,tz);
1877
1878             fjx1             = _mm_add_ps(fjx1,tx);
1879             fjy1             = _mm_add_ps(fjy1,ty);
1880             fjz1             = _mm_add_ps(fjz1,tz);
1881
1882             }
1883
1884             /**************************
1885              * CALCULATE INTERACTIONS *
1886              **************************/
1887
1888             if (gmx_mm_any_lt(rsq02,rcutoff2))
1889             {
1890
1891             /* REACTION-FIELD ELECTROSTATICS */
1892             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1893
1894             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1895
1896             fscal            = felec;
1897
1898             fscal            = _mm_and_ps(fscal,cutoff_mask);
1899
1900             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1901
1902             /* Calculate temporary vectorial force */
1903             tx               = _mm_mul_ps(fscal,dx02);
1904             ty               = _mm_mul_ps(fscal,dy02);
1905             tz               = _mm_mul_ps(fscal,dz02);
1906
1907             /* Update vectorial force */
1908             fix0             = _mm_add_ps(fix0,tx);
1909             fiy0             = _mm_add_ps(fiy0,ty);
1910             fiz0             = _mm_add_ps(fiz0,tz);
1911
1912             fjx2             = _mm_add_ps(fjx2,tx);
1913             fjy2             = _mm_add_ps(fjy2,ty);
1914             fjz2             = _mm_add_ps(fjz2,tz);
1915
1916             }
1917
1918             /**************************
1919              * CALCULATE INTERACTIONS *
1920              **************************/
1921
1922             if (gmx_mm_any_lt(rsq10,rcutoff2))
1923             {
1924
1925             /* REACTION-FIELD ELECTROSTATICS */
1926             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1927
1928             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1929
1930             fscal            = felec;
1931
1932             fscal            = _mm_and_ps(fscal,cutoff_mask);
1933
1934             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1935
1936             /* Calculate temporary vectorial force */
1937             tx               = _mm_mul_ps(fscal,dx10);
1938             ty               = _mm_mul_ps(fscal,dy10);
1939             tz               = _mm_mul_ps(fscal,dz10);
1940
1941             /* Update vectorial force */
1942             fix1             = _mm_add_ps(fix1,tx);
1943             fiy1             = _mm_add_ps(fiy1,ty);
1944             fiz1             = _mm_add_ps(fiz1,tz);
1945
1946             fjx0             = _mm_add_ps(fjx0,tx);
1947             fjy0             = _mm_add_ps(fjy0,ty);
1948             fjz0             = _mm_add_ps(fjz0,tz);
1949
1950             }
1951
1952             /**************************
1953              * CALCULATE INTERACTIONS *
1954              **************************/
1955
1956             if (gmx_mm_any_lt(rsq11,rcutoff2))
1957             {
1958
1959             /* REACTION-FIELD ELECTROSTATICS */
1960             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1961
1962             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1963
1964             fscal            = felec;
1965
1966             fscal            = _mm_and_ps(fscal,cutoff_mask);
1967
1968             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1969
1970             /* Calculate temporary vectorial force */
1971             tx               = _mm_mul_ps(fscal,dx11);
1972             ty               = _mm_mul_ps(fscal,dy11);
1973             tz               = _mm_mul_ps(fscal,dz11);
1974
1975             /* Update vectorial force */
1976             fix1             = _mm_add_ps(fix1,tx);
1977             fiy1             = _mm_add_ps(fiy1,ty);
1978             fiz1             = _mm_add_ps(fiz1,tz);
1979
1980             fjx1             = _mm_add_ps(fjx1,tx);
1981             fjy1             = _mm_add_ps(fjy1,ty);
1982             fjz1             = _mm_add_ps(fjz1,tz);
1983
1984             }
1985
1986             /**************************
1987              * CALCULATE INTERACTIONS *
1988              **************************/
1989
1990             if (gmx_mm_any_lt(rsq12,rcutoff2))
1991             {
1992
1993             /* REACTION-FIELD ELECTROSTATICS */
1994             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1995
1996             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1997
1998             fscal            = felec;
1999
2000             fscal            = _mm_and_ps(fscal,cutoff_mask);
2001
2002             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2003
2004             /* Calculate temporary vectorial force */
2005             tx               = _mm_mul_ps(fscal,dx12);
2006             ty               = _mm_mul_ps(fscal,dy12);
2007             tz               = _mm_mul_ps(fscal,dz12);
2008
2009             /* Update vectorial force */
2010             fix1             = _mm_add_ps(fix1,tx);
2011             fiy1             = _mm_add_ps(fiy1,ty);
2012             fiz1             = _mm_add_ps(fiz1,tz);
2013
2014             fjx2             = _mm_add_ps(fjx2,tx);
2015             fjy2             = _mm_add_ps(fjy2,ty);
2016             fjz2             = _mm_add_ps(fjz2,tz);
2017
2018             }
2019
2020             /**************************
2021              * CALCULATE INTERACTIONS *
2022              **************************/
2023
2024             if (gmx_mm_any_lt(rsq20,rcutoff2))
2025             {
2026
2027             /* REACTION-FIELD ELECTROSTATICS */
2028             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
2029
2030             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
2031
2032             fscal            = felec;
2033
2034             fscal            = _mm_and_ps(fscal,cutoff_mask);
2035
2036             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2037
2038             /* Calculate temporary vectorial force */
2039             tx               = _mm_mul_ps(fscal,dx20);
2040             ty               = _mm_mul_ps(fscal,dy20);
2041             tz               = _mm_mul_ps(fscal,dz20);
2042
2043             /* Update vectorial force */
2044             fix2             = _mm_add_ps(fix2,tx);
2045             fiy2             = _mm_add_ps(fiy2,ty);
2046             fiz2             = _mm_add_ps(fiz2,tz);
2047
2048             fjx0             = _mm_add_ps(fjx0,tx);
2049             fjy0             = _mm_add_ps(fjy0,ty);
2050             fjz0             = _mm_add_ps(fjz0,tz);
2051
2052             }
2053
2054             /**************************
2055              * CALCULATE INTERACTIONS *
2056              **************************/
2057
2058             if (gmx_mm_any_lt(rsq21,rcutoff2))
2059             {
2060
2061             /* REACTION-FIELD ELECTROSTATICS */
2062             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2063
2064             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2065
2066             fscal            = felec;
2067
2068             fscal            = _mm_and_ps(fscal,cutoff_mask);
2069
2070             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2071
2072             /* Calculate temporary vectorial force */
2073             tx               = _mm_mul_ps(fscal,dx21);
2074             ty               = _mm_mul_ps(fscal,dy21);
2075             tz               = _mm_mul_ps(fscal,dz21);
2076
2077             /* Update vectorial force */
2078             fix2             = _mm_add_ps(fix2,tx);
2079             fiy2             = _mm_add_ps(fiy2,ty);
2080             fiz2             = _mm_add_ps(fiz2,tz);
2081
2082             fjx1             = _mm_add_ps(fjx1,tx);
2083             fjy1             = _mm_add_ps(fjy1,ty);
2084             fjz1             = _mm_add_ps(fjz1,tz);
2085
2086             }
2087
2088             /**************************
2089              * CALCULATE INTERACTIONS *
2090              **************************/
2091
2092             if (gmx_mm_any_lt(rsq22,rcutoff2))
2093             {
2094
2095             /* REACTION-FIELD ELECTROSTATICS */
2096             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2097
2098             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2099
2100             fscal            = felec;
2101
2102             fscal            = _mm_and_ps(fscal,cutoff_mask);
2103
2104             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2105
2106             /* Calculate temporary vectorial force */
2107             tx               = _mm_mul_ps(fscal,dx22);
2108             ty               = _mm_mul_ps(fscal,dy22);
2109             tz               = _mm_mul_ps(fscal,dz22);
2110
2111             /* Update vectorial force */
2112             fix2             = _mm_add_ps(fix2,tx);
2113             fiy2             = _mm_add_ps(fiy2,ty);
2114             fiz2             = _mm_add_ps(fiz2,tz);
2115
2116             fjx2             = _mm_add_ps(fjx2,tx);
2117             fjy2             = _mm_add_ps(fjy2,ty);
2118             fjz2             = _mm_add_ps(fjz2,tz);
2119
2120             }
2121
2122             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2123             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2124             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2125             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2126
2127             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2128                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2129
2130             /* Inner loop uses 277 flops */
2131         }
2132
2133         /* End of innermost loop */
2134
2135         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2136                                               f+i_coord_offset,fshift+i_shift_offset);
2137
2138         /* Increment number of inner iterations */
2139         inneriter                  += j_index_end - j_index_start;
2140
2141         /* Outer loop uses 18 flops */
2142     }
2143
2144     /* Increment number of outer iterations */
2145     outeriter        += nri;
2146
2147     /* Update outer/inner flops */
2148
2149     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*277);
2150 }