src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Particle
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  62     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  63     real             shX,shY,shZ,rcutoff_scalar;
  64     real             *shiftvec,*fshift,*x,*f;
  65     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  66     int              vdwioffset0;
  67     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  68     int              vdwioffset1;
  69     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  70     int              vdwioffset2;
  71     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  72     int              vdwioffset3;
  73     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  74     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  75     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  76     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  77     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  78     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
  79     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
  80     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  81     real             *charge;
  82     int              nvdwtype;
  83     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  84     int              *vdwtype;
  85     real             *vdwparam;
  86     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
  87     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
  88     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  89     real             rswitch_scalar,d_scalar;
  90     __m128           dummy_mask,cutoff_mask;
  91     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  92     __m128           one     = _mm_set1_ps(1.0);
  93     __m128           two     = _mm_set1_ps(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm_set1_ps(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     krf              = _mm_set1_ps(fr->ic->k_rf);
 108     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 109     crf              = _mm_set1_ps(fr->ic->c_rf);
 110     nvdwtype         = fr->ntype;
 111     vdwparam         = fr->nbfp;
 112     vdwtype          = mdatoms->typeA;
 113
 114     /* Setup water-specific parameters */
 115     inr              = nlist->iinr[0];
 116     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 117     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 118     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 119     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 120
 121     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 122     rcutoff_scalar   = fr->rcoulomb;
 123     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 124     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 125
 126     rswitch_scalar   = fr->rvdw_switch;
 127     rswitch          = _mm_set1_ps(rswitch_scalar);
 128     /* Setup switch parameters */
 129     d_scalar         = rcutoff_scalar-rswitch_scalar;
 130     d                = _mm_set1_ps(d_scalar);
 131     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 132     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 133     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 134     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 135     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 136     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 137
 138     /* Avoid stupid compiler warnings */
 139     jnrA = jnrB = jnrC = jnrD = 0;
 140     j_coord_offsetA = 0;
 141     j_coord_offsetB = 0;
 142     j_coord_offsetC = 0;
 143     j_coord_offsetD = 0;
 144
 145     outeriter        = 0;
 146     inneriter        = 0;
 147
 148     /* Start outer loop over neighborlists */
 149     for(iidx=0; iidx<nri; iidx++)
 150     {
 151         /* Load shift vector for this list */
 152         i_shift_offset   = DIM*shiftidx[iidx];
 153         shX              = shiftvec[i_shift_offset+XX];
 154         shY              = shiftvec[i_shift_offset+YY];
 155         shZ              = shiftvec[i_shift_offset+ZZ];
 156
 157         /* Load limits for loop over neighbors */
 158         j_index_start    = jindex[iidx];
 159         j_index_end      = jindex[iidx+1];
 160
 161         /* Get outer coordinate index */
 162         inr              = iinr[iidx];
 163         i_coord_offset   = DIM*inr;
 164
 165         /* Load i particle coords and add shift vector */
 166         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 167         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 168         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 169         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 170         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 171         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 172         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 173         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 174         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 175         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 176         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 177         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 178
 179         fix0             = _mm_setzero_ps();
 180         fiy0             = _mm_setzero_ps();
 181         fiz0             = _mm_setzero_ps();
 182         fix1             = _mm_setzero_ps();
 183         fiy1             = _mm_setzero_ps();
 184         fiz1             = _mm_setzero_ps();
 185         fix2             = _mm_setzero_ps();
 186         fiy2             = _mm_setzero_ps();
 187         fiz2             = _mm_setzero_ps();
 188         fix3             = _mm_setzero_ps();
 189         fiy3             = _mm_setzero_ps();
 190         fiz3             = _mm_setzero_ps();
 191
 192         /* Reset potential sums */
 193         velecsum         = _mm_setzero_ps();
 194         vvdwsum          = _mm_setzero_ps();
 195
 196         /* Start inner kernel loop */
 197         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 198         {
 199
 200             /* Get j neighbor index, and coordinate index */
 201             jnrA             = jjnr[jidx];
 202             jnrB             = jjnr[jidx+1];
 203             jnrC             = jjnr[jidx+2];
 204             jnrD             = jjnr[jidx+3];
 205
 206             j_coord_offsetA  = DIM*jnrA;
 207             j_coord_offsetB  = DIM*jnrB;
 208             j_coord_offsetC  = DIM*jnrC;
 209             j_coord_offsetD  = DIM*jnrD;
 210
 211             /* load j atom coordinates */
 212             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 213                                               x+j_coord_offsetC,x+j_coord_offsetD,
 214                                               &jx0,&jy0,&jz0);
 215
 216             /* Calculate displacement vector */
 217             dx00             = _mm_sub_ps(ix0,jx0);
 218             dy00             = _mm_sub_ps(iy0,jy0);
 219             dz00             = _mm_sub_ps(iz0,jz0);
 220             dx10             = _mm_sub_ps(ix1,jx0);
 221             dy10             = _mm_sub_ps(iy1,jy0);
 222             dz10             = _mm_sub_ps(iz1,jz0);
 223             dx20             = _mm_sub_ps(ix2,jx0);
 224             dy20             = _mm_sub_ps(iy2,jy0);
 225             dz20             = _mm_sub_ps(iz2,jz0);
 226             dx30             = _mm_sub_ps(ix3,jx0);
 227             dy30             = _mm_sub_ps(iy3,jy0);
 228             dz30             = _mm_sub_ps(iz3,jz0);
 229
 230             /* Calculate squared distance and things based on it */
 231             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 232             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 233             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 234             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 235
 236             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 237             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 238             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 239             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 240
 241             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 242             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 243             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 244             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 245
 246             /* Load parameters for j particles */
 247             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 248                                                               charge+jnrC+0,charge+jnrD+0);
 249             vdwjidx0A        = 2*vdwtype[jnrA+0];
 250             vdwjidx0B        = 2*vdwtype[jnrB+0];
 251             vdwjidx0C        = 2*vdwtype[jnrC+0];
 252             vdwjidx0D        = 2*vdwtype[jnrD+0];
 253
 254             /**************************
 255              * CALCULATE INTERACTIONS *
 256              **************************/
 257
 258             if (gmx_mm_any_lt(rsq00,rcutoff2))
 259             {
 260
 261             r00              = _mm_mul_ps(rsq00,rinv00);
 262
 263             /* Compute parameters for interactions between i and j atoms */
 264             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 265                                          vdwparam+vdwioffset0+vdwjidx0B,
 266                                          vdwparam+vdwioffset0+vdwjidx0C,
 267                                          vdwparam+vdwioffset0+vdwjidx0D,
 268                                          &c6_00,&c12_00);
 269
 270             /* LENNARD-JONES DISPERSION/REPULSION */
 271
 272             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 273             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 274             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 275             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 276             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 277
 278             d                = _mm_sub_ps(r00,rswitch);
 279             d                = _mm_max_ps(d,_mm_setzero_ps());
 280             d2               = _mm_mul_ps(d,d);
 281             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 282
 283             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 284
 285             /* Evaluate switch function */
 286             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 287             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 288             vvdw             = _mm_mul_ps(vvdw,sw);
 289             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 290
 291             /* Update potential sum for this i atom from the interaction with this j atom. */
 292             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 293             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 294
 295             fscal            = fvdw;
 296
 297             fscal            = _mm_and_ps(fscal,cutoff_mask);
 298
 299             /* Calculate temporary vectorial force */
 300             tx               = _mm_mul_ps(fscal,dx00);
 301             ty               = _mm_mul_ps(fscal,dy00);
 302             tz               = _mm_mul_ps(fscal,dz00);
 303
 304             /* Update vectorial force */
 305             fix0             = _mm_add_ps(fix0,tx);
 306             fiy0             = _mm_add_ps(fiy0,ty);
 307             fiz0             = _mm_add_ps(fiz0,tz);
 308
 309             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 310                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 311                                                    tx,ty,tz);
 312
 313             }
 314
 315             /**************************
 316              * CALCULATE INTERACTIONS *
 317              **************************/
 318
 319             if (gmx_mm_any_lt(rsq10,rcutoff2))
 320             {
 321
 322             /* Compute parameters for interactions between i and j atoms */
 323             qq10             = _mm_mul_ps(iq1,jq0);
 324
 325             /* REACTION-FIELD ELECTROSTATICS */
 326             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 327             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 328
 329             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 330
 331             /* Update potential sum for this i atom from the interaction with this j atom. */
 332             velec            = _mm_and_ps(velec,cutoff_mask);
 333             velecsum         = _mm_add_ps(velecsum,velec);
 334
 335             fscal            = felec;
 336
 337             fscal            = _mm_and_ps(fscal,cutoff_mask);
 338
 339             /* Calculate temporary vectorial force */
 340             tx               = _mm_mul_ps(fscal,dx10);
 341             ty               = _mm_mul_ps(fscal,dy10);
 342             tz               = _mm_mul_ps(fscal,dz10);
 343
 344             /* Update vectorial force */
 345             fix1             = _mm_add_ps(fix1,tx);
 346             fiy1             = _mm_add_ps(fiy1,ty);
 347             fiz1             = _mm_add_ps(fiz1,tz);
 348
 349             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 350                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 351                                                    tx,ty,tz);
 352
 353             }
 354
 355             /**************************
 356              * CALCULATE INTERACTIONS *
 357              **************************/
 358
 359             if (gmx_mm_any_lt(rsq20,rcutoff2))
 360             {
 361
 362             /* Compute parameters for interactions between i and j atoms */
 363             qq20             = _mm_mul_ps(iq2,jq0);
 364
 365             /* REACTION-FIELD ELECTROSTATICS */
 366             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 367             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 368
 369             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 370
 371             /* Update potential sum for this i atom from the interaction with this j atom. */
 372             velec            = _mm_and_ps(velec,cutoff_mask);
 373             velecsum         = _mm_add_ps(velecsum,velec);
 374
 375             fscal            = felec;
 376
 377             fscal            = _mm_and_ps(fscal,cutoff_mask);
 378
 379             /* Calculate temporary vectorial force */
 380             tx               = _mm_mul_ps(fscal,dx20);
 381             ty               = _mm_mul_ps(fscal,dy20);
 382             tz               = _mm_mul_ps(fscal,dz20);
 383
 384             /* Update vectorial force */
 385             fix2             = _mm_add_ps(fix2,tx);
 386             fiy2             = _mm_add_ps(fiy2,ty);
 387             fiz2             = _mm_add_ps(fiz2,tz);
 388
 389             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 390                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 391                                                    tx,ty,tz);
 392
 393             }
 394
 395             /**************************
 396              * CALCULATE INTERACTIONS *
 397              **************************/
 398
 399             if (gmx_mm_any_lt(rsq30,rcutoff2))
 400             {
 401
 402             /* Compute parameters for interactions between i and j atoms */
 403             qq30             = _mm_mul_ps(iq3,jq0);
 404
 405             /* REACTION-FIELD ELECTROSTATICS */
 406             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 407             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 408
 409             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 410
 411             /* Update potential sum for this i atom from the interaction with this j atom. */
 412             velec            = _mm_and_ps(velec,cutoff_mask);
 413             velecsum         = _mm_add_ps(velecsum,velec);
 414
 415             fscal            = felec;
 416
 417             fscal            = _mm_and_ps(fscal,cutoff_mask);
 418
 419             /* Calculate temporary vectorial force */
 420             tx               = _mm_mul_ps(fscal,dx30);
 421             ty               = _mm_mul_ps(fscal,dy30);
 422             tz               = _mm_mul_ps(fscal,dz30);
 423
 424             /* Update vectorial force */
 425             fix3             = _mm_add_ps(fix3,tx);
 426             fiy3             = _mm_add_ps(fiy3,ty);
 427             fiz3             = _mm_add_ps(fiz3,tz);
 428
 429             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 430                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 431                                                    tx,ty,tz);
 432
 433             }
 434
 435             /* Inner loop uses 167 flops */
 436         }
 437
 438         if(jidx<j_index_end)
 439         {
 440
 441             /* Get j neighbor index, and coordinate index */
 442             jnrA             = jjnr[jidx];
 443             jnrB             = jjnr[jidx+1];
 444             jnrC             = jjnr[jidx+2];
 445             jnrD             = jjnr[jidx+3];
 446
 447             /* Sign of each element will be negative for non-real atoms.
 448              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 449              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 450              */
 451             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 452             jnrA       = (jnrA>=0) ? jnrA : 0;
 453             jnrB       = (jnrB>=0) ? jnrB : 0;
 454             jnrC       = (jnrC>=0) ? jnrC : 0;
 455             jnrD       = (jnrD>=0) ? jnrD : 0;
 456
 457             j_coord_offsetA  = DIM*jnrA;
 458             j_coord_offsetB  = DIM*jnrB;
 459             j_coord_offsetC  = DIM*jnrC;
 460             j_coord_offsetD  = DIM*jnrD;
 461
 462             /* load j atom coordinates */
 463             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 464                                               x+j_coord_offsetC,x+j_coord_offsetD,
 465                                               &jx0,&jy0,&jz0);
 466
 467             /* Calculate displacement vector */
 468             dx00             = _mm_sub_ps(ix0,jx0);
 469             dy00             = _mm_sub_ps(iy0,jy0);
 470             dz00             = _mm_sub_ps(iz0,jz0);
 471             dx10             = _mm_sub_ps(ix1,jx0);
 472             dy10             = _mm_sub_ps(iy1,jy0);
 473             dz10             = _mm_sub_ps(iz1,jz0);
 474             dx20             = _mm_sub_ps(ix2,jx0);
 475             dy20             = _mm_sub_ps(iy2,jy0);
 476             dz20             = _mm_sub_ps(iz2,jz0);
 477             dx30             = _mm_sub_ps(ix3,jx0);
 478             dy30             = _mm_sub_ps(iy3,jy0);
 479             dz30             = _mm_sub_ps(iz3,jz0);
 480
 481             /* Calculate squared distance and things based on it */
 482             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 483             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 484             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 485             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 486
 487             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 488             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 489             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 490             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 491
 492             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 493             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 494             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 495             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 496
 497             /* Load parameters for j particles */
 498             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 499                                                               charge+jnrC+0,charge+jnrD+0);
 500             vdwjidx0A        = 2*vdwtype[jnrA+0];
 501             vdwjidx0B        = 2*vdwtype[jnrB+0];
 502             vdwjidx0C        = 2*vdwtype[jnrC+0];
 503             vdwjidx0D        = 2*vdwtype[jnrD+0];
 504
 505             /**************************
 506              * CALCULATE INTERACTIONS *
 507              **************************/
 508
 509             if (gmx_mm_any_lt(rsq00,rcutoff2))
 510             {
 511
 512             r00              = _mm_mul_ps(rsq00,rinv00);
 513             r00              = _mm_andnot_ps(dummy_mask,r00);
 514
 515             /* Compute parameters for interactions between i and j atoms */
 516             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 517                                          vdwparam+vdwioffset0+vdwjidx0B,
 518                                          vdwparam+vdwioffset0+vdwjidx0C,
 519                                          vdwparam+vdwioffset0+vdwjidx0D,
 520                                          &c6_00,&c12_00);
 521
 522             /* LENNARD-JONES DISPERSION/REPULSION */
 523
 524             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 525             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 526             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 527             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 528             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 529
 530             d                = _mm_sub_ps(r00,rswitch);
 531             d                = _mm_max_ps(d,_mm_setzero_ps());
 532             d2               = _mm_mul_ps(d,d);
 533             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 534
 535             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 536
 537             /* Evaluate switch function */
 538             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 539             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 540             vvdw             = _mm_mul_ps(vvdw,sw);
 541             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 542
 543             /* Update potential sum for this i atom from the interaction with this j atom. */
 544             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 545             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 546             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 547
 548             fscal            = fvdw;
 549
 550             fscal            = _mm_and_ps(fscal,cutoff_mask);
 551
 552             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = _mm_mul_ps(fscal,dx00);
 556             ty               = _mm_mul_ps(fscal,dy00);
 557             tz               = _mm_mul_ps(fscal,dz00);
 558
 559             /* Update vectorial force */
 560             fix0             = _mm_add_ps(fix0,tx);
 561             fiy0             = _mm_add_ps(fiy0,ty);
 562             fiz0             = _mm_add_ps(fiz0,tz);
 563
 564             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 565                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 566                                                    tx,ty,tz);
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (gmx_mm_any_lt(rsq10,rcutoff2))
 575             {
 576
 577             /* Compute parameters for interactions between i and j atoms */
 578             qq10             = _mm_mul_ps(iq1,jq0);
 579
 580             /* REACTION-FIELD ELECTROSTATICS */
 581             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 582             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 583
 584             cutoff_mask      = _mm_cmplt_ps(rsq10,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             velec            = _mm_andnot_ps(dummy_mask,velec);
 589             velecsum         = _mm_add_ps(velecsum,velec);
 590
 591             fscal            = felec;
 592
 593             fscal            = _mm_and_ps(fscal,cutoff_mask);
 594
 595             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 596
 597             /* Calculate temporary vectorial force */
 598             tx               = _mm_mul_ps(fscal,dx10);
 599             ty               = _mm_mul_ps(fscal,dy10);
 600             tz               = _mm_mul_ps(fscal,dz10);
 601
 602             /* Update vectorial force */
 603             fix1             = _mm_add_ps(fix1,tx);
 604             fiy1             = _mm_add_ps(fiy1,ty);
 605             fiz1             = _mm_add_ps(fiz1,tz);
 606
 607             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 608                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 609                                                    tx,ty,tz);
 610
 611             }
 612
 613             /**************************
 614              * CALCULATE INTERACTIONS *
 615              **************************/
 616
 617             if (gmx_mm_any_lt(rsq20,rcutoff2))
 618             {
 619
 620             /* Compute parameters for interactions between i and j atoms */
 621             qq20             = _mm_mul_ps(iq2,jq0);
 622
 623             /* REACTION-FIELD ELECTROSTATICS */
 624             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 625             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 626
 627             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 628
 629             /* Update potential sum for this i atom from the interaction with this j atom. */
 630             velec            = _mm_and_ps(velec,cutoff_mask);
 631             velec            = _mm_andnot_ps(dummy_mask,velec);
 632             velecsum         = _mm_add_ps(velecsum,velec);
 633
 634             fscal            = felec;
 635
 636             fscal            = _mm_and_ps(fscal,cutoff_mask);
 637
 638             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 639
 640             /* Calculate temporary vectorial force */
 641             tx               = _mm_mul_ps(fscal,dx20);
 642             ty               = _mm_mul_ps(fscal,dy20);
 643             tz               = _mm_mul_ps(fscal,dz20);
 644
 645             /* Update vectorial force */
 646             fix2             = _mm_add_ps(fix2,tx);
 647             fiy2             = _mm_add_ps(fiy2,ty);
 648             fiz2             = _mm_add_ps(fiz2,tz);
 649
 650             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 651                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 652                                                    tx,ty,tz);
 653
 654             }
 655
 656             /**************************
 657              * CALCULATE INTERACTIONS *
 658              **************************/
 659
 660             if (gmx_mm_any_lt(rsq30,rcutoff2))
 661             {
 662
 663             /* Compute parameters for interactions between i and j atoms */
 664             qq30             = _mm_mul_ps(iq3,jq0);
 665
 666             /* REACTION-FIELD ELECTROSTATICS */
 667             velec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_add_ps(rinv30,_mm_mul_ps(krf,rsq30)),crf));
 668             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
 669
 670             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
 671
 672             /* Update potential sum for this i atom from the interaction with this j atom. */
 673             velec            = _mm_and_ps(velec,cutoff_mask);
 674             velec            = _mm_andnot_ps(dummy_mask,velec);
 675             velecsum         = _mm_add_ps(velecsum,velec);
 676
 677             fscal            = felec;
 678
 679             fscal            = _mm_and_ps(fscal,cutoff_mask);
 680
 681             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 682
 683             /* Calculate temporary vectorial force */
 684             tx               = _mm_mul_ps(fscal,dx30);
 685             ty               = _mm_mul_ps(fscal,dy30);
 686             tz               = _mm_mul_ps(fscal,dz30);
 687
 688             /* Update vectorial force */
 689             fix3             = _mm_add_ps(fix3,tx);
 690             fiy3             = _mm_add_ps(fiy3,ty);
 691             fiz3             = _mm_add_ps(fiz3,tz);
 692
 693             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 694                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 695                                                    tx,ty,tz);
 696
 697             }
 698
 699             /* Inner loop uses 168 flops */
 700         }
 701
 702         /* End of innermost loop */
 703
 704         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
 705                                               f+i_coord_offset,fshift+i_shift_offset);
 706
 707         ggid                        = gid[iidx];
 708         /* Update potential energies */
 709         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 710         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
 711
 712         /* Increment number of inner iterations */
 713         inneriter                  += j_index_end - j_index_start;
 714
 715         /* Outer loop uses 38 flops */
 716     }
 717
 718     /* Increment number of outer iterations */
 719     outeriter        += nri;
 720
 721     /* Update outer/inner flops */
 722
 723     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*38 + inneriter*168);
 724 }
 725 /*
 726  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 727  * Electrostatics interaction: ReactionField
 728  * VdW interaction:            LennardJones
 729  * Geometry:                   Water4-Particle
 730  * Calculate force/pot:        Force
 731  */
 732 void
 733 nb_kernel_ElecRFCut_VdwLJSw_GeomW4P1_F_sse2_single
 734                     (t_nblist * gmx_restrict                nlist,
 735                      rvec * gmx_restrict                    xx,
 736                      rvec * gmx_restrict                    ff,
 737                      t_forcerec * gmx_restrict              fr,
 738                      t_mdatoms * gmx_restrict               mdatoms,
 739                      nb_kernel_data_t * gmx_restrict        kernel_data,
 740                      t_nrnb * gmx_restrict                  nrnb)
 741 {
 742     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 743      * just 0 for non-waters.
 744      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 745      * jnr indices corresponding to data put in the four positions in the SIMD register.
 746      */
 747     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 748     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 749     int              jnrA,jnrB,jnrC,jnrD;
 750     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 751     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 752     real             shX,shY,shZ,rcutoff_scalar;
 753     real             *shiftvec,*fshift,*x,*f;
 754     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 755     int              vdwioffset0;
 756     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 757     int              vdwioffset1;
 758     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 759     int              vdwioffset2;
 760     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 761     int              vdwioffset3;
 762     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
 763     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 764     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 765     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 766     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 767     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 768     __m128           dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
 769     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 770     real             *charge;
 771     int              nvdwtype;
 772     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 773     int              *vdwtype;
 774     real             *vdwparam;
 775     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 776     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 777     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 778     real             rswitch_scalar,d_scalar;
 779     __m128           dummy_mask,cutoff_mask;
 780     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 781     __m128           one     = _mm_set1_ps(1.0);
 782     __m128           two     = _mm_set1_ps(2.0);
 783     x                = xx[0];
 784     f                = ff[0];
 785
 786     nri              = nlist->nri;
 787     iinr             = nlist->iinr;
 788     jindex           = nlist->jindex;
 789     jjnr             = nlist->jjnr;
 790     shiftidx         = nlist->shift;
 791     gid              = nlist->gid;
 792     shiftvec         = fr->shift_vec[0];
 793     fshift           = fr->fshift[0];
 794     facel            = _mm_set1_ps(fr->epsfac);
 795     charge           = mdatoms->chargeA;
 796     krf              = _mm_set1_ps(fr->ic->k_rf);
 797     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 798     crf              = _mm_set1_ps(fr->ic->c_rf);
 799     nvdwtype         = fr->ntype;
 800     vdwparam         = fr->nbfp;
 801     vdwtype          = mdatoms->typeA;
 802
 803     /* Setup water-specific parameters */
 804     inr              = nlist->iinr[0];
 805     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 806     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 807     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 808     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 809
 810     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 811     rcutoff_scalar   = fr->rcoulomb;
 812     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 813     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 814
 815     rswitch_scalar   = fr->rvdw_switch;
 816     rswitch          = _mm_set1_ps(rswitch_scalar);
 817     /* Setup switch parameters */
 818     d_scalar         = rcutoff_scalar-rswitch_scalar;
 819     d                = _mm_set1_ps(d_scalar);
 820     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 821     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 822     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 823     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 824     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 825     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 826
 827     /* Avoid stupid compiler warnings */
 828     jnrA = jnrB = jnrC = jnrD = 0;
 829     j_coord_offsetA = 0;
 830     j_coord_offsetB = 0;
 831     j_coord_offsetC = 0;
 832     j_coord_offsetD = 0;
 833
 834     outeriter        = 0;
 835     inneriter        = 0;
 836
 837     /* Start outer loop over neighborlists */
 838     for(iidx=0; iidx<nri; iidx++)
 839     {
 840         /* Load shift vector for this list */
 841         i_shift_offset   = DIM*shiftidx[iidx];
 842         shX              = shiftvec[i_shift_offset+XX];
 843         shY              = shiftvec[i_shift_offset+YY];
 844         shZ              = shiftvec[i_shift_offset+ZZ];
 845
 846         /* Load limits for loop over neighbors */
 847         j_index_start    = jindex[iidx];
 848         j_index_end      = jindex[iidx+1];
 849
 850         /* Get outer coordinate index */
 851         inr              = iinr[iidx];
 852         i_coord_offset   = DIM*inr;
 853
 854         /* Load i particle coords and add shift vector */
 855         ix0              = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
 856         iy0              = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
 857         iz0              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
 858         ix1              = _mm_set1_ps(shX + x[i_coord_offset+DIM*1+XX]);
 859         iy1              = _mm_set1_ps(shY + x[i_coord_offset+DIM*1+YY]);
 860         iz1              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*1+ZZ]);
 861         ix2              = _mm_set1_ps(shX + x[i_coord_offset+DIM*2+XX]);
 862         iy2              = _mm_set1_ps(shY + x[i_coord_offset+DIM*2+YY]);
 863         iz2              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*2+ZZ]);
 864         ix3              = _mm_set1_ps(shX + x[i_coord_offset+DIM*3+XX]);
 865         iy3              = _mm_set1_ps(shY + x[i_coord_offset+DIM*3+YY]);
 866         iz3              = _mm_set1_ps(shZ + x[i_coord_offset+DIM*3+ZZ]);
 867
 868         fix0             = _mm_setzero_ps();
 869         fiy0             = _mm_setzero_ps();
 870         fiz0             = _mm_setzero_ps();
 871         fix1             = _mm_setzero_ps();
 872         fiy1             = _mm_setzero_ps();
 873         fiz1             = _mm_setzero_ps();
 874         fix2             = _mm_setzero_ps();
 875         fiy2             = _mm_setzero_ps();
 876         fiz2             = _mm_setzero_ps();
 877         fix3             = _mm_setzero_ps();
 878         fiy3             = _mm_setzero_ps();
 879         fiz3             = _mm_setzero_ps();
 880
 881         /* Start inner kernel loop */
 882         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 883         {
 884
 885             /* Get j neighbor index, and coordinate index */
 886             jnrA             = jjnr[jidx];
 887             jnrB             = jjnr[jidx+1];
 888             jnrC             = jjnr[jidx+2];
 889             jnrD             = jjnr[jidx+3];
 890
 891             j_coord_offsetA  = DIM*jnrA;
 892             j_coord_offsetB  = DIM*jnrB;
 893             j_coord_offsetC  = DIM*jnrC;
 894             j_coord_offsetD  = DIM*jnrD;
 895
 896             /* load j atom coordinates */
 897             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 898                                               x+j_coord_offsetC,x+j_coord_offsetD,
 899                                               &jx0,&jy0,&jz0);
 900
 901             /* Calculate displacement vector */
 902             dx00             = _mm_sub_ps(ix0,jx0);
 903             dy00             = _mm_sub_ps(iy0,jy0);
 904             dz00             = _mm_sub_ps(iz0,jz0);
 905             dx10             = _mm_sub_ps(ix1,jx0);
 906             dy10             = _mm_sub_ps(iy1,jy0);
 907             dz10             = _mm_sub_ps(iz1,jz0);
 908             dx20             = _mm_sub_ps(ix2,jx0);
 909             dy20             = _mm_sub_ps(iy2,jy0);
 910             dz20             = _mm_sub_ps(iz2,jz0);
 911             dx30             = _mm_sub_ps(ix3,jx0);
 912             dy30             = _mm_sub_ps(iy3,jy0);
 913             dz30             = _mm_sub_ps(iz3,jz0);
 914
 915             /* Calculate squared distance and things based on it */
 916             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 917             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 918             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 919             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
 920
 921             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 922             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 923             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 924             rinv30           = gmx_mm_invsqrt_ps(rsq30);
 925
 926             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 927             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 928             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 929             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
 930
 931             /* Load parameters for j particles */
 932             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 933                                                               charge+jnrC+0,charge+jnrD+0);
 934             vdwjidx0A        = 2*vdwtype[jnrA+0];
 935             vdwjidx0B        = 2*vdwtype[jnrB+0];
 936             vdwjidx0C        = 2*vdwtype[jnrC+0];
 937             vdwjidx0D        = 2*vdwtype[jnrD+0];
 938
 939             /**************************
 940              * CALCULATE INTERACTIONS *
 941              **************************/
 942
 943             if (gmx_mm_any_lt(rsq00,rcutoff2))
 944             {
 945
 946             r00              = _mm_mul_ps(rsq00,rinv00);
 947
 948             /* Compute parameters for interactions between i and j atoms */
 949             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
 950                                          vdwparam+vdwioffset0+vdwjidx0B,
 951                                          vdwparam+vdwioffset0+vdwjidx0C,
 952                                          vdwparam+vdwioffset0+vdwjidx0D,
 953                                          &c6_00,&c12_00);
 954
 955             /* LENNARD-JONES DISPERSION/REPULSION */
 956
 957             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 958             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 959             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 960             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 961             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 962
 963             d                = _mm_sub_ps(r00,rswitch);
 964             d                = _mm_max_ps(d,_mm_setzero_ps());
 965             d2               = _mm_mul_ps(d,d);
 966             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 967
 968             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 969
 970             /* Evaluate switch function */
 971             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 972             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 973             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 974
 975             fscal            = fvdw;
 976
 977             fscal            = _mm_and_ps(fscal,cutoff_mask);
 978
 979             /* Calculate temporary vectorial force */
 980             tx               = _mm_mul_ps(fscal,dx00);
 981             ty               = _mm_mul_ps(fscal,dy00);
 982             tz               = _mm_mul_ps(fscal,dz00);
 983
 984             /* Update vectorial force */
 985             fix0             = _mm_add_ps(fix0,tx);
 986             fiy0             = _mm_add_ps(fiy0,ty);
 987             fiz0             = _mm_add_ps(fiz0,tz);
 988
 989             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
 990                                                    f+j_coord_offsetC,f+j_coord_offsetD,
 991                                                    tx,ty,tz);
 992
 993             }
 994
 995             /**************************
 996              * CALCULATE INTERACTIONS *
 997              **************************/
 998
 999             if (gmx_mm_any_lt(rsq10,rcutoff2))
1000             {
1001
1002             /* Compute parameters for interactions between i and j atoms */
1003             qq10             = _mm_mul_ps(iq1,jq0);
1004
1005             /* REACTION-FIELD ELECTROSTATICS */
1006             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1007
1008             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1009
1010             fscal            = felec;
1011
1012             fscal            = _mm_and_ps(fscal,cutoff_mask);
1013
1014             /* Calculate temporary vectorial force */
1015             tx               = _mm_mul_ps(fscal,dx10);
1016             ty               = _mm_mul_ps(fscal,dy10);
1017             tz               = _mm_mul_ps(fscal,dz10);
1018
1019             /* Update vectorial force */
1020             fix1             = _mm_add_ps(fix1,tx);
1021             fiy1             = _mm_add_ps(fiy1,ty);
1022             fiz1             = _mm_add_ps(fiz1,tz);
1023
1024             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1025                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1026                                                    tx,ty,tz);
1027
1028             }
1029
1030             /**************************
1031              * CALCULATE INTERACTIONS *
1032              **************************/
1033
1034             if (gmx_mm_any_lt(rsq20,rcutoff2))
1035             {
1036
1037             /* Compute parameters for interactions between i and j atoms */
1038             qq20             = _mm_mul_ps(iq2,jq0);
1039
1040             /* REACTION-FIELD ELECTROSTATICS */
1041             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1042
1043             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1044
1045             fscal            = felec;
1046
1047             fscal            = _mm_and_ps(fscal,cutoff_mask);
1048
1049             /* Calculate temporary vectorial force */
1050             tx               = _mm_mul_ps(fscal,dx20);
1051             ty               = _mm_mul_ps(fscal,dy20);
1052             tz               = _mm_mul_ps(fscal,dz20);
1053
1054             /* Update vectorial force */
1055             fix2             = _mm_add_ps(fix2,tx);
1056             fiy2             = _mm_add_ps(fiy2,ty);
1057             fiz2             = _mm_add_ps(fiz2,tz);
1058
1059             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1060                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1061                                                    tx,ty,tz);
1062
1063             }
1064
1065             /**************************
1066              * CALCULATE INTERACTIONS *
1067              **************************/
1068
1069             if (gmx_mm_any_lt(rsq30,rcutoff2))
1070             {
1071
1072             /* Compute parameters for interactions between i and j atoms */
1073             qq30             = _mm_mul_ps(iq3,jq0);
1074
1075             /* REACTION-FIELD ELECTROSTATICS */
1076             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1077
1078             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1079
1080             fscal            = felec;
1081
1082             fscal            = _mm_and_ps(fscal,cutoff_mask);
1083
1084             /* Calculate temporary vectorial force */
1085             tx               = _mm_mul_ps(fscal,dx30);
1086             ty               = _mm_mul_ps(fscal,dy30);
1087             tz               = _mm_mul_ps(fscal,dz30);
1088
1089             /* Update vectorial force */
1090             fix3             = _mm_add_ps(fix3,tx);
1091             fiy3             = _mm_add_ps(fiy3,ty);
1092             fiz3             = _mm_add_ps(fiz3,tz);
1093
1094             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1095                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1096                                                    tx,ty,tz);
1097
1098             }
1099
1100             /* Inner loop uses 146 flops */
1101         }
1102
1103         if(jidx<j_index_end)
1104         {
1105
1106             /* Get j neighbor index, and coordinate index */
1107             jnrA             = jjnr[jidx];
1108             jnrB             = jjnr[jidx+1];
1109             jnrC             = jjnr[jidx+2];
1110             jnrD             = jjnr[jidx+3];
1111
1112             /* Sign of each element will be negative for non-real atoms.
1113              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1114              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1115              */
1116             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1117             jnrA       = (jnrA>=0) ? jnrA : 0;
1118             jnrB       = (jnrB>=0) ? jnrB : 0;
1119             jnrC       = (jnrC>=0) ? jnrC : 0;
1120             jnrD       = (jnrD>=0) ? jnrD : 0;
1121
1122             j_coord_offsetA  = DIM*jnrA;
1123             j_coord_offsetB  = DIM*jnrB;
1124             j_coord_offsetC  = DIM*jnrC;
1125             j_coord_offsetD  = DIM*jnrD;
1126
1127             /* load j atom coordinates */
1128             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1129                                               x+j_coord_offsetC,x+j_coord_offsetD,
1130                                               &jx0,&jy0,&jz0);
1131
1132             /* Calculate displacement vector */
1133             dx00             = _mm_sub_ps(ix0,jx0);
1134             dy00             = _mm_sub_ps(iy0,jy0);
1135             dz00             = _mm_sub_ps(iz0,jz0);
1136             dx10             = _mm_sub_ps(ix1,jx0);
1137             dy10             = _mm_sub_ps(iy1,jy0);
1138             dz10             = _mm_sub_ps(iz1,jz0);
1139             dx20             = _mm_sub_ps(ix2,jx0);
1140             dy20             = _mm_sub_ps(iy2,jy0);
1141             dz20             = _mm_sub_ps(iz2,jz0);
1142             dx30             = _mm_sub_ps(ix3,jx0);
1143             dy30             = _mm_sub_ps(iy3,jy0);
1144             dz30             = _mm_sub_ps(iz3,jz0);
1145
1146             /* Calculate squared distance and things based on it */
1147             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1148             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1149             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1150             rsq30            = gmx_mm_calc_rsq_ps(dx30,dy30,dz30);
1151
1152             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1153             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1154             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1155             rinv30           = gmx_mm_invsqrt_ps(rsq30);
1156
1157             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1158             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1159             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1160             rinvsq30         = _mm_mul_ps(rinv30,rinv30);
1161
1162             /* Load parameters for j particles */
1163             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
1164                                                               charge+jnrC+0,charge+jnrD+0);
1165             vdwjidx0A        = 2*vdwtype[jnrA+0];
1166             vdwjidx0B        = 2*vdwtype[jnrB+0];
1167             vdwjidx0C        = 2*vdwtype[jnrC+0];
1168             vdwjidx0D        = 2*vdwtype[jnrD+0];
1169
1170             /**************************
1171              * CALCULATE INTERACTIONS *
1172              **************************/
1173
1174             if (gmx_mm_any_lt(rsq00,rcutoff2))
1175             {
1176
1177             r00              = _mm_mul_ps(rsq00,rinv00);
1178             r00              = _mm_andnot_ps(dummy_mask,r00);
1179
1180             /* Compute parameters for interactions between i and j atoms */
1181             gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
1182                                          vdwparam+vdwioffset0+vdwjidx0B,
1183                                          vdwparam+vdwioffset0+vdwjidx0C,
1184                                          vdwparam+vdwioffset0+vdwjidx0D,
1185                                          &c6_00,&c12_00);
1186
1187             /* LENNARD-JONES DISPERSION/REPULSION */
1188
1189             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1190             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1191             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1192             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1193             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1194
1195             d                = _mm_sub_ps(r00,rswitch);
1196             d                = _mm_max_ps(d,_mm_setzero_ps());
1197             d2               = _mm_mul_ps(d,d);
1198             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1199
1200             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1201
1202             /* Evaluate switch function */
1203             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1204             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1205             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1206
1207             fscal            = fvdw;
1208
1209             fscal            = _mm_and_ps(fscal,cutoff_mask);
1210
1211             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1212
1213             /* Calculate temporary vectorial force */
1214             tx               = _mm_mul_ps(fscal,dx00);
1215             ty               = _mm_mul_ps(fscal,dy00);
1216             tz               = _mm_mul_ps(fscal,dz00);
1217
1218             /* Update vectorial force */
1219             fix0             = _mm_add_ps(fix0,tx);
1220             fiy0             = _mm_add_ps(fiy0,ty);
1221             fiz0             = _mm_add_ps(fiz0,tz);
1222
1223             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1224                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1225                                                    tx,ty,tz);
1226
1227             }
1228
1229             /**************************
1230              * CALCULATE INTERACTIONS *
1231              **************************/
1232
1233             if (gmx_mm_any_lt(rsq10,rcutoff2))
1234             {
1235
1236             /* Compute parameters for interactions between i and j atoms */
1237             qq10             = _mm_mul_ps(iq1,jq0);
1238
1239             /* REACTION-FIELD ELECTROSTATICS */
1240             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1241
1242             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1243
1244             fscal            = felec;
1245
1246             fscal            = _mm_and_ps(fscal,cutoff_mask);
1247
1248             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1249
1250             /* Calculate temporary vectorial force */
1251             tx               = _mm_mul_ps(fscal,dx10);
1252             ty               = _mm_mul_ps(fscal,dy10);
1253             tz               = _mm_mul_ps(fscal,dz10);
1254
1255             /* Update vectorial force */
1256             fix1             = _mm_add_ps(fix1,tx);
1257             fiy1             = _mm_add_ps(fiy1,ty);
1258             fiz1             = _mm_add_ps(fiz1,tz);
1259
1260             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1261                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1262                                                    tx,ty,tz);
1263
1264             }
1265
1266             /**************************
1267              * CALCULATE INTERACTIONS *
1268              **************************/
1269
1270             if (gmx_mm_any_lt(rsq20,rcutoff2))
1271             {
1272
1273             /* Compute parameters for interactions between i and j atoms */
1274             qq20             = _mm_mul_ps(iq2,jq0);
1275
1276             /* REACTION-FIELD ELECTROSTATICS */
1277             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1278
1279             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1280
1281             fscal            = felec;
1282
1283             fscal            = _mm_and_ps(fscal,cutoff_mask);
1284
1285             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1286
1287             /* Calculate temporary vectorial force */
1288             tx               = _mm_mul_ps(fscal,dx20);
1289             ty               = _mm_mul_ps(fscal,dy20);
1290             tz               = _mm_mul_ps(fscal,dz20);
1291
1292             /* Update vectorial force */
1293             fix2             = _mm_add_ps(fix2,tx);
1294             fiy2             = _mm_add_ps(fiy2,ty);
1295             fiz2             = _mm_add_ps(fiz2,tz);
1296
1297             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1298                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1299                                                    tx,ty,tz);
1300
1301             }
1302
1303             /**************************
1304              * CALCULATE INTERACTIONS *
1305              **************************/
1306
1307             if (gmx_mm_any_lt(rsq30,rcutoff2))
1308             {
1309
1310             /* Compute parameters for interactions between i and j atoms */
1311             qq30             = _mm_mul_ps(iq3,jq0);
1312
1313             /* REACTION-FIELD ELECTROSTATICS */
1314             felec            = _mm_mul_ps(qq30,_mm_sub_ps(_mm_mul_ps(rinv30,rinvsq30),krf2));
1315
1316             cutoff_mask      = _mm_cmplt_ps(rsq30,rcutoff2);
1317
1318             fscal            = felec;
1319
1320             fscal            = _mm_and_ps(fscal,cutoff_mask);
1321
1322             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1323
1324             /* Calculate temporary vectorial force */
1325             tx               = _mm_mul_ps(fscal,dx30);
1326             ty               = _mm_mul_ps(fscal,dy30);
1327             tz               = _mm_mul_ps(fscal,dz30);
1328
1329             /* Update vectorial force */
1330             fix3             = _mm_add_ps(fix3,tx);
1331             fiy3             = _mm_add_ps(fiy3,ty);
1332             fiz3             = _mm_add_ps(fiz3,tz);
1333
1334             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
1335                                                    f+j_coord_offsetC,f+j_coord_offsetD,
1336                                                    tx,ty,tz);
1337
1338             }
1339
1340             /* Inner loop uses 147 flops */
1341         }
1342
1343         /* End of innermost loop */
1344
1345         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1346                                               f+i_coord_offset,fshift+i_shift_offset);
1347
1348         /* Increment number of inner iterations */
1349         inneriter                  += j_index_end - j_index_start;
1350
1351         /* Outer loop uses 36 flops */
1352     }
1353
1354     /* Increment number of outer iterations */
1355     outeriter        += nri;
1356
1357     /* Update outer/inner flops */
1358
1359     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*36 + inneriter*147);
1360 }