src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwNone_GeomW3W3_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "vec.h"
  47 #include "nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse4_1_single.h"
  50 #include "kernelutil_x86_sse4_1_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_single
  54  * Electrostatics interaction: ReactionField
  55  * VdW interaction:            None
  56  * Geometry:                   Water3-Water3
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_VF_sse4_1_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  92     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  93     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  94     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  95     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  96     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  97     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  98     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  99     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 100     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 101     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 102     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 103     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 104     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 105     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 106     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 107     real             *charge;
 108     __m128           dummy_mask,cutoff_mask;
 109     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 110     __m128           one     = _mm_set1_ps(1.0);
 111     __m128           two     = _mm_set1_ps(2.0);
 112     x                = xx[0];
 113     f                = ff[0];
 114
 115     nri              = nlist->nri;
 116     iinr             = nlist->iinr;
 117     jindex           = nlist->jindex;
 118     jjnr             = nlist->jjnr;
 119     shiftidx         = nlist->shift;
 120     gid              = nlist->gid;
 121     shiftvec         = fr->shift_vec[0];
 122     fshift           = fr->fshift[0];
 123     facel            = _mm_set1_ps(fr->epsfac);
 124     charge           = mdatoms->chargeA;
 125     krf              = _mm_set1_ps(fr->ic->k_rf);
 126     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 127     crf              = _mm_set1_ps(fr->ic->c_rf);
 128
 129     /* Setup water-specific parameters */
 130     inr              = nlist->iinr[0];
 131     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 132     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 133     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 134
 135     jq0              = _mm_set1_ps(charge[inr+0]);
 136     jq1              = _mm_set1_ps(charge[inr+1]);
 137     jq2              = _mm_set1_ps(charge[inr+2]);
 138     qq00             = _mm_mul_ps(iq0,jq0);
 139     qq01             = _mm_mul_ps(iq0,jq1);
 140     qq02             = _mm_mul_ps(iq0,jq2);
 141     qq10             = _mm_mul_ps(iq1,jq0);
 142     qq11             = _mm_mul_ps(iq1,jq1);
 143     qq12             = _mm_mul_ps(iq1,jq2);
 144     qq20             = _mm_mul_ps(iq2,jq0);
 145     qq21             = _mm_mul_ps(iq2,jq1);
 146     qq22             = _mm_mul_ps(iq2,jq2);
 147
 148     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 149     rcutoff_scalar   = fr->rcoulomb;
 150     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 151     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 152
 153     /* Avoid stupid compiler warnings */
 154     jnrA = jnrB = jnrC = jnrD = 0;
 155     j_coord_offsetA = 0;
 156     j_coord_offsetB = 0;
 157     j_coord_offsetC = 0;
 158     j_coord_offsetD = 0;
 159
 160     outeriter        = 0;
 161     inneriter        = 0;
 162
 163     for(iidx=0;iidx<4*DIM;iidx++)
 164     {
 165         scratch[iidx] = 0.0;
 166     }
 167
 168     /* Start outer loop over neighborlists */
 169     for(iidx=0; iidx<nri; iidx++)
 170     {
 171         /* Load shift vector for this list */
 172         i_shift_offset   = DIM*shiftidx[iidx];
 173
 174         /* Load limits for loop over neighbors */
 175         j_index_start    = jindex[iidx];
 176         j_index_end      = jindex[iidx+1];
 177
 178         /* Get outer coordinate index */
 179         inr              = iinr[iidx];
 180         i_coord_offset   = DIM*inr;
 181
 182         /* Load i particle coords and add shift vector */
 183         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 184                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 185
 186         fix0             = _mm_setzero_ps();
 187         fiy0             = _mm_setzero_ps();
 188         fiz0             = _mm_setzero_ps();
 189         fix1             = _mm_setzero_ps();
 190         fiy1             = _mm_setzero_ps();
 191         fiz1             = _mm_setzero_ps();
 192         fix2             = _mm_setzero_ps();
 193         fiy2             = _mm_setzero_ps();
 194         fiz2             = _mm_setzero_ps();
 195
 196         /* Reset potential sums */
 197         velecsum         = _mm_setzero_ps();
 198
 199         /* Start inner kernel loop */
 200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 201         {
 202
 203             /* Get j neighbor index, and coordinate index */
 204             jnrA             = jjnr[jidx];
 205             jnrB             = jjnr[jidx+1];
 206             jnrC             = jjnr[jidx+2];
 207             jnrD             = jjnr[jidx+3];
 208             j_coord_offsetA  = DIM*jnrA;
 209             j_coord_offsetB  = DIM*jnrB;
 210             j_coord_offsetC  = DIM*jnrC;
 211             j_coord_offsetD  = DIM*jnrD;
 212
 213             /* load j atom coordinates */
 214             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 215                                               x+j_coord_offsetC,x+j_coord_offsetD,
 216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 217
 218             /* Calculate displacement vector */
 219             dx00             = _mm_sub_ps(ix0,jx0);
 220             dy00             = _mm_sub_ps(iy0,jy0);
 221             dz00             = _mm_sub_ps(iz0,jz0);
 222             dx01             = _mm_sub_ps(ix0,jx1);
 223             dy01             = _mm_sub_ps(iy0,jy1);
 224             dz01             = _mm_sub_ps(iz0,jz1);
 225             dx02             = _mm_sub_ps(ix0,jx2);
 226             dy02             = _mm_sub_ps(iy0,jy2);
 227             dz02             = _mm_sub_ps(iz0,jz2);
 228             dx10             = _mm_sub_ps(ix1,jx0);
 229             dy10             = _mm_sub_ps(iy1,jy0);
 230             dz10             = _mm_sub_ps(iz1,jz0);
 231             dx11             = _mm_sub_ps(ix1,jx1);
 232             dy11             = _mm_sub_ps(iy1,jy1);
 233             dz11             = _mm_sub_ps(iz1,jz1);
 234             dx12             = _mm_sub_ps(ix1,jx2);
 235             dy12             = _mm_sub_ps(iy1,jy2);
 236             dz12             = _mm_sub_ps(iz1,jz2);
 237             dx20             = _mm_sub_ps(ix2,jx0);
 238             dy20             = _mm_sub_ps(iy2,jy0);
 239             dz20             = _mm_sub_ps(iz2,jz0);
 240             dx21             = _mm_sub_ps(ix2,jx1);
 241             dy21             = _mm_sub_ps(iy2,jy1);
 242             dz21             = _mm_sub_ps(iz2,jz1);
 243             dx22             = _mm_sub_ps(ix2,jx2);
 244             dy22             = _mm_sub_ps(iy2,jy2);
 245             dz22             = _mm_sub_ps(iz2,jz2);
 246
 247             /* Calculate squared distance and things based on it */
 248             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 249             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 250             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 251             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 252             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 253             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 254             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 255             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 256             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 257
 258             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 259             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 260             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 261             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 262             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 263             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 264             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 265             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 266             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 267
 268             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 269             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 270             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 271             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 272             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 273             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 274             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 275             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 276             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 277
 278             fjx0             = _mm_setzero_ps();
 279             fjy0             = _mm_setzero_ps();
 280             fjz0             = _mm_setzero_ps();
 281             fjx1             = _mm_setzero_ps();
 282             fjy1             = _mm_setzero_ps();
 283             fjz1             = _mm_setzero_ps();
 284             fjx2             = _mm_setzero_ps();
 285             fjy2             = _mm_setzero_ps();
 286             fjz2             = _mm_setzero_ps();
 287
 288             /**************************
 289              * CALCULATE INTERACTIONS *
 290              **************************/
 291
 292             if (gmx_mm_any_lt(rsq00,rcutoff2))
 293             {
 294
 295             /* REACTION-FIELD ELECTROSTATICS */
 296             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 297             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 298
 299             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 300
 301             /* Update potential sum for this i atom from the interaction with this j atom. */
 302             velec            = _mm_and_ps(velec,cutoff_mask);
 303             velecsum         = _mm_add_ps(velecsum,velec);
 304
 305             fscal            = felec;
 306
 307             fscal            = _mm_and_ps(fscal,cutoff_mask);
 308
 309             /* Calculate temporary vectorial force */
 310             tx               = _mm_mul_ps(fscal,dx00);
 311             ty               = _mm_mul_ps(fscal,dy00);
 312             tz               = _mm_mul_ps(fscal,dz00);
 313
 314             /* Update vectorial force */
 315             fix0             = _mm_add_ps(fix0,tx);
 316             fiy0             = _mm_add_ps(fiy0,ty);
 317             fiz0             = _mm_add_ps(fiz0,tz);
 318
 319             fjx0             = _mm_add_ps(fjx0,tx);
 320             fjy0             = _mm_add_ps(fjy0,ty);
 321             fjz0             = _mm_add_ps(fjz0,tz);
 322
 323             }
 324
 325             /**************************
 326              * CALCULATE INTERACTIONS *
 327              **************************/
 328
 329             if (gmx_mm_any_lt(rsq01,rcutoff2))
 330             {
 331
 332             /* REACTION-FIELD ELECTROSTATICS */
 333             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 334             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 335
 336             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 337
 338             /* Update potential sum for this i atom from the interaction with this j atom. */
 339             velec            = _mm_and_ps(velec,cutoff_mask);
 340             velecsum         = _mm_add_ps(velecsum,velec);
 341
 342             fscal            = felec;
 343
 344             fscal            = _mm_and_ps(fscal,cutoff_mask);
 345
 346             /* Calculate temporary vectorial force */
 347             tx               = _mm_mul_ps(fscal,dx01);
 348             ty               = _mm_mul_ps(fscal,dy01);
 349             tz               = _mm_mul_ps(fscal,dz01);
 350
 351             /* Update vectorial force */
 352             fix0             = _mm_add_ps(fix0,tx);
 353             fiy0             = _mm_add_ps(fiy0,ty);
 354             fiz0             = _mm_add_ps(fiz0,tz);
 355
 356             fjx1             = _mm_add_ps(fjx1,tx);
 357             fjy1             = _mm_add_ps(fjy1,ty);
 358             fjz1             = _mm_add_ps(fjz1,tz);
 359
 360             }
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             if (gmx_mm_any_lt(rsq02,rcutoff2))
 367             {
 368
 369             /* REACTION-FIELD ELECTROSTATICS */
 370             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 371             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 372
 373             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 374
 375             /* Update potential sum for this i atom from the interaction with this j atom. */
 376             velec            = _mm_and_ps(velec,cutoff_mask);
 377             velecsum         = _mm_add_ps(velecsum,velec);
 378
 379             fscal            = felec;
 380
 381             fscal            = _mm_and_ps(fscal,cutoff_mask);
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = _mm_mul_ps(fscal,dx02);
 385             ty               = _mm_mul_ps(fscal,dy02);
 386             tz               = _mm_mul_ps(fscal,dz02);
 387
 388             /* Update vectorial force */
 389             fix0             = _mm_add_ps(fix0,tx);
 390             fiy0             = _mm_add_ps(fiy0,ty);
 391             fiz0             = _mm_add_ps(fiz0,tz);
 392
 393             fjx2             = _mm_add_ps(fjx2,tx);
 394             fjy2             = _mm_add_ps(fjy2,ty);
 395             fjz2             = _mm_add_ps(fjz2,tz);
 396
 397             }
 398
 399             /**************************
 400              * CALCULATE INTERACTIONS *
 401              **************************/
 402
 403             if (gmx_mm_any_lt(rsq10,rcutoff2))
 404             {
 405
 406             /* REACTION-FIELD ELECTROSTATICS */
 407             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 408             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 409
 410             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 411
 412             /* Update potential sum for this i atom from the interaction with this j atom. */
 413             velec            = _mm_and_ps(velec,cutoff_mask);
 414             velecsum         = _mm_add_ps(velecsum,velec);
 415
 416             fscal            = felec;
 417
 418             fscal            = _mm_and_ps(fscal,cutoff_mask);
 419
 420             /* Calculate temporary vectorial force */
 421             tx               = _mm_mul_ps(fscal,dx10);
 422             ty               = _mm_mul_ps(fscal,dy10);
 423             tz               = _mm_mul_ps(fscal,dz10);
 424
 425             /* Update vectorial force */
 426             fix1             = _mm_add_ps(fix1,tx);
 427             fiy1             = _mm_add_ps(fiy1,ty);
 428             fiz1             = _mm_add_ps(fiz1,tz);
 429
 430             fjx0             = _mm_add_ps(fjx0,tx);
 431             fjy0             = _mm_add_ps(fjy0,ty);
 432             fjz0             = _mm_add_ps(fjz0,tz);
 433
 434             }
 435
 436             /**************************
 437              * CALCULATE INTERACTIONS *
 438              **************************/
 439
 440             if (gmx_mm_any_lt(rsq11,rcutoff2))
 441             {
 442
 443             /* REACTION-FIELD ELECTROSTATICS */
 444             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 445             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 446
 447             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 448
 449             /* Update potential sum for this i atom from the interaction with this j atom. */
 450             velec            = _mm_and_ps(velec,cutoff_mask);
 451             velecsum         = _mm_add_ps(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455             fscal            = _mm_and_ps(fscal,cutoff_mask);
 456
 457             /* Calculate temporary vectorial force */
 458             tx               = _mm_mul_ps(fscal,dx11);
 459             ty               = _mm_mul_ps(fscal,dy11);
 460             tz               = _mm_mul_ps(fscal,dz11);
 461
 462             /* Update vectorial force */
 463             fix1             = _mm_add_ps(fix1,tx);
 464             fiy1             = _mm_add_ps(fiy1,ty);
 465             fiz1             = _mm_add_ps(fiz1,tz);
 466
 467             fjx1             = _mm_add_ps(fjx1,tx);
 468             fjy1             = _mm_add_ps(fjy1,ty);
 469             fjz1             = _mm_add_ps(fjz1,tz);
 470
 471             }
 472
 473             /**************************
 474              * CALCULATE INTERACTIONS *
 475              **************************/
 476
 477             if (gmx_mm_any_lt(rsq12,rcutoff2))
 478             {
 479
 480             /* REACTION-FIELD ELECTROSTATICS */
 481             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 482             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 483
 484             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 485
 486             /* Update potential sum for this i atom from the interaction with this j atom. */
 487             velec            = _mm_and_ps(velec,cutoff_mask);
 488             velecsum         = _mm_add_ps(velecsum,velec);
 489
 490             fscal            = felec;
 491
 492             fscal            = _mm_and_ps(fscal,cutoff_mask);
 493
 494             /* Calculate temporary vectorial force */
 495             tx               = _mm_mul_ps(fscal,dx12);
 496             ty               = _mm_mul_ps(fscal,dy12);
 497             tz               = _mm_mul_ps(fscal,dz12);
 498
 499             /* Update vectorial force */
 500             fix1             = _mm_add_ps(fix1,tx);
 501             fiy1             = _mm_add_ps(fiy1,ty);
 502             fiz1             = _mm_add_ps(fiz1,tz);
 503
 504             fjx2             = _mm_add_ps(fjx2,tx);
 505             fjy2             = _mm_add_ps(fjy2,ty);
 506             fjz2             = _mm_add_ps(fjz2,tz);
 507
 508             }
 509
 510             /**************************
 511              * CALCULATE INTERACTIONS *
 512              **************************/
 513
 514             if (gmx_mm_any_lt(rsq20,rcutoff2))
 515             {
 516
 517             /* REACTION-FIELD ELECTROSTATICS */
 518             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 519             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 520
 521             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 522
 523             /* Update potential sum for this i atom from the interaction with this j atom. */
 524             velec            = _mm_and_ps(velec,cutoff_mask);
 525             velecsum         = _mm_add_ps(velecsum,velec);
 526
 527             fscal            = felec;
 528
 529             fscal            = _mm_and_ps(fscal,cutoff_mask);
 530
 531             /* Calculate temporary vectorial force */
 532             tx               = _mm_mul_ps(fscal,dx20);
 533             ty               = _mm_mul_ps(fscal,dy20);
 534             tz               = _mm_mul_ps(fscal,dz20);
 535
 536             /* Update vectorial force */
 537             fix2             = _mm_add_ps(fix2,tx);
 538             fiy2             = _mm_add_ps(fiy2,ty);
 539             fiz2             = _mm_add_ps(fiz2,tz);
 540
 541             fjx0             = _mm_add_ps(fjx0,tx);
 542             fjy0             = _mm_add_ps(fjy0,ty);
 543             fjz0             = _mm_add_ps(fjz0,tz);
 544
 545             }
 546
 547             /**************************
 548              * CALCULATE INTERACTIONS *
 549              **************************/
 550
 551             if (gmx_mm_any_lt(rsq21,rcutoff2))
 552             {
 553
 554             /* REACTION-FIELD ELECTROSTATICS */
 555             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 556             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 557
 558             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 559
 560             /* Update potential sum for this i atom from the interaction with this j atom. */
 561             velec            = _mm_and_ps(velec,cutoff_mask);
 562             velecsum         = _mm_add_ps(velecsum,velec);
 563
 564             fscal            = felec;
 565
 566             fscal            = _mm_and_ps(fscal,cutoff_mask);
 567
 568             /* Calculate temporary vectorial force */
 569             tx               = _mm_mul_ps(fscal,dx21);
 570             ty               = _mm_mul_ps(fscal,dy21);
 571             tz               = _mm_mul_ps(fscal,dz21);
 572
 573             /* Update vectorial force */
 574             fix2             = _mm_add_ps(fix2,tx);
 575             fiy2             = _mm_add_ps(fiy2,ty);
 576             fiz2             = _mm_add_ps(fiz2,tz);
 577
 578             fjx1             = _mm_add_ps(fjx1,tx);
 579             fjy1             = _mm_add_ps(fjy1,ty);
 580             fjz1             = _mm_add_ps(fjz1,tz);
 581
 582             }
 583
 584             /**************************
 585              * CALCULATE INTERACTIONS *
 586              **************************/
 587
 588             if (gmx_mm_any_lt(rsq22,rcutoff2))
 589             {
 590
 591             /* REACTION-FIELD ELECTROSTATICS */
 592             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 593             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 594
 595             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 596
 597             /* Update potential sum for this i atom from the interaction with this j atom. */
 598             velec            = _mm_and_ps(velec,cutoff_mask);
 599             velecsum         = _mm_add_ps(velecsum,velec);
 600
 601             fscal            = felec;
 602
 603             fscal            = _mm_and_ps(fscal,cutoff_mask);
 604
 605             /* Calculate temporary vectorial force */
 606             tx               = _mm_mul_ps(fscal,dx22);
 607             ty               = _mm_mul_ps(fscal,dy22);
 608             tz               = _mm_mul_ps(fscal,dz22);
 609
 610             /* Update vectorial force */
 611             fix2             = _mm_add_ps(fix2,tx);
 612             fiy2             = _mm_add_ps(fiy2,ty);
 613             fiz2             = _mm_add_ps(fiz2,tz);
 614
 615             fjx2             = _mm_add_ps(fjx2,tx);
 616             fjy2             = _mm_add_ps(fjy2,ty);
 617             fjz2             = _mm_add_ps(fjz2,tz);
 618
 619             }
 620
 621             fjptrA             = f+j_coord_offsetA;
 622             fjptrB             = f+j_coord_offsetB;
 623             fjptrC             = f+j_coord_offsetC;
 624             fjptrD             = f+j_coord_offsetD;
 625
 626             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 627                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 628
 629             /* Inner loop uses 324 flops */
 630         }
 631
 632         if(jidx<j_index_end)
 633         {
 634
 635             /* Get j neighbor index, and coordinate index */
 636             jnrlistA         = jjnr[jidx];
 637             jnrlistB         = jjnr[jidx+1];
 638             jnrlistC         = jjnr[jidx+2];
 639             jnrlistD         = jjnr[jidx+3];
 640             /* Sign of each element will be negative for non-real atoms.
 641              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 642              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 643              */
 644             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 645             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 646             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 647             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 648             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 649             j_coord_offsetA  = DIM*jnrA;
 650             j_coord_offsetB  = DIM*jnrB;
 651             j_coord_offsetC  = DIM*jnrC;
 652             j_coord_offsetD  = DIM*jnrD;
 653
 654             /* load j atom coordinates */
 655             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 656                                               x+j_coord_offsetC,x+j_coord_offsetD,
 657                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 658
 659             /* Calculate displacement vector */
 660             dx00             = _mm_sub_ps(ix0,jx0);
 661             dy00             = _mm_sub_ps(iy0,jy0);
 662             dz00             = _mm_sub_ps(iz0,jz0);
 663             dx01             = _mm_sub_ps(ix0,jx1);
 664             dy01             = _mm_sub_ps(iy0,jy1);
 665             dz01             = _mm_sub_ps(iz0,jz1);
 666             dx02             = _mm_sub_ps(ix0,jx2);
 667             dy02             = _mm_sub_ps(iy0,jy2);
 668             dz02             = _mm_sub_ps(iz0,jz2);
 669             dx10             = _mm_sub_ps(ix1,jx0);
 670             dy10             = _mm_sub_ps(iy1,jy0);
 671             dz10             = _mm_sub_ps(iz1,jz0);
 672             dx11             = _mm_sub_ps(ix1,jx1);
 673             dy11             = _mm_sub_ps(iy1,jy1);
 674             dz11             = _mm_sub_ps(iz1,jz1);
 675             dx12             = _mm_sub_ps(ix1,jx2);
 676             dy12             = _mm_sub_ps(iy1,jy2);
 677             dz12             = _mm_sub_ps(iz1,jz2);
 678             dx20             = _mm_sub_ps(ix2,jx0);
 679             dy20             = _mm_sub_ps(iy2,jy0);
 680             dz20             = _mm_sub_ps(iz2,jz0);
 681             dx21             = _mm_sub_ps(ix2,jx1);
 682             dy21             = _mm_sub_ps(iy2,jy1);
 683             dz21             = _mm_sub_ps(iz2,jz1);
 684             dx22             = _mm_sub_ps(ix2,jx2);
 685             dy22             = _mm_sub_ps(iy2,jy2);
 686             dz22             = _mm_sub_ps(iz2,jz2);
 687
 688             /* Calculate squared distance and things based on it */
 689             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 690             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 691             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 692             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 693             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 694             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 695             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 696             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 697             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 698
 699             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 700             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 701             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 702             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 703             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 704             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 705             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 706             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 707             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 708
 709             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 710             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 711             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 712             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 713             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 714             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 715             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 716             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 717             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 718
 719             fjx0             = _mm_setzero_ps();
 720             fjy0             = _mm_setzero_ps();
 721             fjz0             = _mm_setzero_ps();
 722             fjx1             = _mm_setzero_ps();
 723             fjy1             = _mm_setzero_ps();
 724             fjz1             = _mm_setzero_ps();
 725             fjx2             = _mm_setzero_ps();
 726             fjy2             = _mm_setzero_ps();
 727             fjz2             = _mm_setzero_ps();
 728
 729             /**************************
 730              * CALCULATE INTERACTIONS *
 731              **************************/
 732
 733             if (gmx_mm_any_lt(rsq00,rcutoff2))
 734             {
 735
 736             /* REACTION-FIELD ELECTROSTATICS */
 737             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 738             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 739
 740             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 741
 742             /* Update potential sum for this i atom from the interaction with this j atom. */
 743             velec            = _mm_and_ps(velec,cutoff_mask);
 744             velec            = _mm_andnot_ps(dummy_mask,velec);
 745             velecsum         = _mm_add_ps(velecsum,velec);
 746
 747             fscal            = felec;
 748
 749             fscal            = _mm_and_ps(fscal,cutoff_mask);
 750
 751             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 752
 753             /* Calculate temporary vectorial force */
 754             tx               = _mm_mul_ps(fscal,dx00);
 755             ty               = _mm_mul_ps(fscal,dy00);
 756             tz               = _mm_mul_ps(fscal,dz00);
 757
 758             /* Update vectorial force */
 759             fix0             = _mm_add_ps(fix0,tx);
 760             fiy0             = _mm_add_ps(fiy0,ty);
 761             fiz0             = _mm_add_ps(fiz0,tz);
 762
 763             fjx0             = _mm_add_ps(fjx0,tx);
 764             fjy0             = _mm_add_ps(fjy0,ty);
 765             fjz0             = _mm_add_ps(fjz0,tz);
 766
 767             }
 768
 769             /**************************
 770              * CALCULATE INTERACTIONS *
 771              **************************/
 772
 773             if (gmx_mm_any_lt(rsq01,rcutoff2))
 774             {
 775
 776             /* REACTION-FIELD ELECTROSTATICS */
 777             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 778             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 779
 780             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 781
 782             /* Update potential sum for this i atom from the interaction with this j atom. */
 783             velec            = _mm_and_ps(velec,cutoff_mask);
 784             velec            = _mm_andnot_ps(dummy_mask,velec);
 785             velecsum         = _mm_add_ps(velecsum,velec);
 786
 787             fscal            = felec;
 788
 789             fscal            = _mm_and_ps(fscal,cutoff_mask);
 790
 791             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 792
 793             /* Calculate temporary vectorial force */
 794             tx               = _mm_mul_ps(fscal,dx01);
 795             ty               = _mm_mul_ps(fscal,dy01);
 796             tz               = _mm_mul_ps(fscal,dz01);
 797
 798             /* Update vectorial force */
 799             fix0             = _mm_add_ps(fix0,tx);
 800             fiy0             = _mm_add_ps(fiy0,ty);
 801             fiz0             = _mm_add_ps(fiz0,tz);
 802
 803             fjx1             = _mm_add_ps(fjx1,tx);
 804             fjy1             = _mm_add_ps(fjy1,ty);
 805             fjz1             = _mm_add_ps(fjz1,tz);
 806
 807             }
 808
 809             /**************************
 810              * CALCULATE INTERACTIONS *
 811              **************************/
 812
 813             if (gmx_mm_any_lt(rsq02,rcutoff2))
 814             {
 815
 816             /* REACTION-FIELD ELECTROSTATICS */
 817             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 818             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 819
 820             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 821
 822             /* Update potential sum for this i atom from the interaction with this j atom. */
 823             velec            = _mm_and_ps(velec,cutoff_mask);
 824             velec            = _mm_andnot_ps(dummy_mask,velec);
 825             velecsum         = _mm_add_ps(velecsum,velec);
 826
 827             fscal            = felec;
 828
 829             fscal            = _mm_and_ps(fscal,cutoff_mask);
 830
 831             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 832
 833             /* Calculate temporary vectorial force */
 834             tx               = _mm_mul_ps(fscal,dx02);
 835             ty               = _mm_mul_ps(fscal,dy02);
 836             tz               = _mm_mul_ps(fscal,dz02);
 837
 838             /* Update vectorial force */
 839             fix0             = _mm_add_ps(fix0,tx);
 840             fiy0             = _mm_add_ps(fiy0,ty);
 841             fiz0             = _mm_add_ps(fiz0,tz);
 842
 843             fjx2             = _mm_add_ps(fjx2,tx);
 844             fjy2             = _mm_add_ps(fjy2,ty);
 845             fjz2             = _mm_add_ps(fjz2,tz);
 846
 847             }
 848
 849             /**************************
 850              * CALCULATE INTERACTIONS *
 851              **************************/
 852
 853             if (gmx_mm_any_lt(rsq10,rcutoff2))
 854             {
 855
 856             /* REACTION-FIELD ELECTROSTATICS */
 857             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 858             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 859
 860             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 861
 862             /* Update potential sum for this i atom from the interaction with this j atom. */
 863             velec            = _mm_and_ps(velec,cutoff_mask);
 864             velec            = _mm_andnot_ps(dummy_mask,velec);
 865             velecsum         = _mm_add_ps(velecsum,velec);
 866
 867             fscal            = felec;
 868
 869             fscal            = _mm_and_ps(fscal,cutoff_mask);
 870
 871             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 872
 873             /* Calculate temporary vectorial force */
 874             tx               = _mm_mul_ps(fscal,dx10);
 875             ty               = _mm_mul_ps(fscal,dy10);
 876             tz               = _mm_mul_ps(fscal,dz10);
 877
 878             /* Update vectorial force */
 879             fix1             = _mm_add_ps(fix1,tx);
 880             fiy1             = _mm_add_ps(fiy1,ty);
 881             fiz1             = _mm_add_ps(fiz1,tz);
 882
 883             fjx0             = _mm_add_ps(fjx0,tx);
 884             fjy0             = _mm_add_ps(fjy0,ty);
 885             fjz0             = _mm_add_ps(fjz0,tz);
 886
 887             }
 888
 889             /**************************
 890              * CALCULATE INTERACTIONS *
 891              **************************/
 892
 893             if (gmx_mm_any_lt(rsq11,rcutoff2))
 894             {
 895
 896             /* REACTION-FIELD ELECTROSTATICS */
 897             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 898             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 899
 900             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 901
 902             /* Update potential sum for this i atom from the interaction with this j atom. */
 903             velec            = _mm_and_ps(velec,cutoff_mask);
 904             velec            = _mm_andnot_ps(dummy_mask,velec);
 905             velecsum         = _mm_add_ps(velecsum,velec);
 906
 907             fscal            = felec;
 908
 909             fscal            = _mm_and_ps(fscal,cutoff_mask);
 910
 911             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 912
 913             /* Calculate temporary vectorial force */
 914             tx               = _mm_mul_ps(fscal,dx11);
 915             ty               = _mm_mul_ps(fscal,dy11);
 916             tz               = _mm_mul_ps(fscal,dz11);
 917
 918             /* Update vectorial force */
 919             fix1             = _mm_add_ps(fix1,tx);
 920             fiy1             = _mm_add_ps(fiy1,ty);
 921             fiz1             = _mm_add_ps(fiz1,tz);
 922
 923             fjx1             = _mm_add_ps(fjx1,tx);
 924             fjy1             = _mm_add_ps(fjy1,ty);
 925             fjz1             = _mm_add_ps(fjz1,tz);
 926
 927             }
 928
 929             /**************************
 930              * CALCULATE INTERACTIONS *
 931              **************************/
 932
 933             if (gmx_mm_any_lt(rsq12,rcutoff2))
 934             {
 935
 936             /* REACTION-FIELD ELECTROSTATICS */
 937             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 938             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 939
 940             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 941
 942             /* Update potential sum for this i atom from the interaction with this j atom. */
 943             velec            = _mm_and_ps(velec,cutoff_mask);
 944             velec            = _mm_andnot_ps(dummy_mask,velec);
 945             velecsum         = _mm_add_ps(velecsum,velec);
 946
 947             fscal            = felec;
 948
 949             fscal            = _mm_and_ps(fscal,cutoff_mask);
 950
 951             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 952
 953             /* Calculate temporary vectorial force */
 954             tx               = _mm_mul_ps(fscal,dx12);
 955             ty               = _mm_mul_ps(fscal,dy12);
 956             tz               = _mm_mul_ps(fscal,dz12);
 957
 958             /* Update vectorial force */
 959             fix1             = _mm_add_ps(fix1,tx);
 960             fiy1             = _mm_add_ps(fiy1,ty);
 961             fiz1             = _mm_add_ps(fiz1,tz);
 962
 963             fjx2             = _mm_add_ps(fjx2,tx);
 964             fjy2             = _mm_add_ps(fjy2,ty);
 965             fjz2             = _mm_add_ps(fjz2,tz);
 966
 967             }
 968
 969             /**************************
 970              * CALCULATE INTERACTIONS *
 971              **************************/
 972
 973             if (gmx_mm_any_lt(rsq20,rcutoff2))
 974             {
 975
 976             /* REACTION-FIELD ELECTROSTATICS */
 977             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 978             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 979
 980             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 981
 982             /* Update potential sum for this i atom from the interaction with this j atom. */
 983             velec            = _mm_and_ps(velec,cutoff_mask);
 984             velec            = _mm_andnot_ps(dummy_mask,velec);
 985             velecsum         = _mm_add_ps(velecsum,velec);
 986
 987             fscal            = felec;
 988
 989             fscal            = _mm_and_ps(fscal,cutoff_mask);
 990
 991             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 992
 993             /* Calculate temporary vectorial force */
 994             tx               = _mm_mul_ps(fscal,dx20);
 995             ty               = _mm_mul_ps(fscal,dy20);
 996             tz               = _mm_mul_ps(fscal,dz20);
 997
 998             /* Update vectorial force */
 999             fix2             = _mm_add_ps(fix2,tx);
1000             fiy2             = _mm_add_ps(fiy2,ty);
1001             fiz2             = _mm_add_ps(fiz2,tz);
1002
1003             fjx0             = _mm_add_ps(fjx0,tx);
1004             fjy0             = _mm_add_ps(fjy0,ty);
1005             fjz0             = _mm_add_ps(fjz0,tz);
1006
1007             }
1008
1009             /**************************
1010              * CALCULATE INTERACTIONS *
1011              **************************/
1012
1013             if (gmx_mm_any_lt(rsq21,rcutoff2))
1014             {
1015
1016             /* REACTION-FIELD ELECTROSTATICS */
1017             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1018             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1019
1020             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1021
1022             /* Update potential sum for this i atom from the interaction with this j atom. */
1023             velec            = _mm_and_ps(velec,cutoff_mask);
1024             velec            = _mm_andnot_ps(dummy_mask,velec);
1025             velecsum         = _mm_add_ps(velecsum,velec);
1026
1027             fscal            = felec;
1028
1029             fscal            = _mm_and_ps(fscal,cutoff_mask);
1030
1031             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1032
1033             /* Calculate temporary vectorial force */
1034             tx               = _mm_mul_ps(fscal,dx21);
1035             ty               = _mm_mul_ps(fscal,dy21);
1036             tz               = _mm_mul_ps(fscal,dz21);
1037
1038             /* Update vectorial force */
1039             fix2             = _mm_add_ps(fix2,tx);
1040             fiy2             = _mm_add_ps(fiy2,ty);
1041             fiz2             = _mm_add_ps(fiz2,tz);
1042
1043             fjx1             = _mm_add_ps(fjx1,tx);
1044             fjy1             = _mm_add_ps(fjy1,ty);
1045             fjz1             = _mm_add_ps(fjz1,tz);
1046
1047             }
1048
1049             /**************************
1050              * CALCULATE INTERACTIONS *
1051              **************************/
1052
1053             if (gmx_mm_any_lt(rsq22,rcutoff2))
1054             {
1055
1056             /* REACTION-FIELD ELECTROSTATICS */
1057             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1058             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1059
1060             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1061
1062             /* Update potential sum for this i atom from the interaction with this j atom. */
1063             velec            = _mm_and_ps(velec,cutoff_mask);
1064             velec            = _mm_andnot_ps(dummy_mask,velec);
1065             velecsum         = _mm_add_ps(velecsum,velec);
1066
1067             fscal            = felec;
1068
1069             fscal            = _mm_and_ps(fscal,cutoff_mask);
1070
1071             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1072
1073             /* Calculate temporary vectorial force */
1074             tx               = _mm_mul_ps(fscal,dx22);
1075             ty               = _mm_mul_ps(fscal,dy22);
1076             tz               = _mm_mul_ps(fscal,dz22);
1077
1078             /* Update vectorial force */
1079             fix2             = _mm_add_ps(fix2,tx);
1080             fiy2             = _mm_add_ps(fiy2,ty);
1081             fiz2             = _mm_add_ps(fiz2,tz);
1082
1083             fjx2             = _mm_add_ps(fjx2,tx);
1084             fjy2             = _mm_add_ps(fjy2,ty);
1085             fjz2             = _mm_add_ps(fjz2,tz);
1086
1087             }
1088
1089             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1090             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1091             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1092             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1093
1094             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1095                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1096
1097             /* Inner loop uses 324 flops */
1098         }
1099
1100         /* End of innermost loop */
1101
1102         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1103                                               f+i_coord_offset,fshift+i_shift_offset);
1104
1105         ggid                        = gid[iidx];
1106         /* Update potential energies */
1107         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1108
1109         /* Increment number of inner iterations */
1110         inneriter                  += j_index_end - j_index_start;
1111
1112         /* Outer loop uses 19 flops */
1113     }
1114
1115     /* Increment number of outer iterations */
1116     outeriter        += nri;
1117
1118     /* Update outer/inner flops */
1119
1120     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*324);
1121 }
1122 /*
1123  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_single
1124  * Electrostatics interaction: ReactionField
1125  * VdW interaction:            None
1126  * Geometry:                   Water3-Water3
1127  * Calculate force/pot:        Force
1128  */
1129 void
1130 nb_kernel_ElecRFCut_VdwNone_GeomW3W3_F_sse4_1_single
1131                     (t_nblist                    * gmx_restrict       nlist,
1132                      rvec                        * gmx_restrict          xx,
1133                      rvec                        * gmx_restrict          ff,
1134                      t_forcerec                  * gmx_restrict          fr,
1135                      t_mdatoms                   * gmx_restrict     mdatoms,
1136                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1137                      t_nrnb                      * gmx_restrict        nrnb)
1138 {
1139     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1140      * just 0 for non-waters.
1141      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1142      * jnr indices corresponding to data put in the four positions in the SIMD register.
1143      */
1144     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1145     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1146     int              jnrA,jnrB,jnrC,jnrD;
1147     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1148     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1149     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1150     real             rcutoff_scalar;
1151     real             *shiftvec,*fshift,*x,*f;
1152     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1153     real             scratch[4*DIM];
1154     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1155     int              vdwioffset0;
1156     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1157     int              vdwioffset1;
1158     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1159     int              vdwioffset2;
1160     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1161     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1162     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1163     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1164     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1165     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1166     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1167     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1168     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1169     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1170     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1171     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1172     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1173     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1174     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1175     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1176     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1177     real             *charge;
1178     __m128           dummy_mask,cutoff_mask;
1179     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1180     __m128           one     = _mm_set1_ps(1.0);
1181     __m128           two     = _mm_set1_ps(2.0);
1182     x                = xx[0];
1183     f                = ff[0];
1184
1185     nri              = nlist->nri;
1186     iinr             = nlist->iinr;
1187     jindex           = nlist->jindex;
1188     jjnr             = nlist->jjnr;
1189     shiftidx         = nlist->shift;
1190     gid              = nlist->gid;
1191     shiftvec         = fr->shift_vec[0];
1192     fshift           = fr->fshift[0];
1193     facel            = _mm_set1_ps(fr->epsfac);
1194     charge           = mdatoms->chargeA;
1195     krf              = _mm_set1_ps(fr->ic->k_rf);
1196     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1197     crf              = _mm_set1_ps(fr->ic->c_rf);
1198
1199     /* Setup water-specific parameters */
1200     inr              = nlist->iinr[0];
1201     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1202     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1203     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1204
1205     jq0              = _mm_set1_ps(charge[inr+0]);
1206     jq1              = _mm_set1_ps(charge[inr+1]);
1207     jq2              = _mm_set1_ps(charge[inr+2]);
1208     qq00             = _mm_mul_ps(iq0,jq0);
1209     qq01             = _mm_mul_ps(iq0,jq1);
1210     qq02             = _mm_mul_ps(iq0,jq2);
1211     qq10             = _mm_mul_ps(iq1,jq0);
1212     qq11             = _mm_mul_ps(iq1,jq1);
1213     qq12             = _mm_mul_ps(iq1,jq2);
1214     qq20             = _mm_mul_ps(iq2,jq0);
1215     qq21             = _mm_mul_ps(iq2,jq1);
1216     qq22             = _mm_mul_ps(iq2,jq2);
1217
1218     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1219     rcutoff_scalar   = fr->rcoulomb;
1220     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1221     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1222
1223     /* Avoid stupid compiler warnings */
1224     jnrA = jnrB = jnrC = jnrD = 0;
1225     j_coord_offsetA = 0;
1226     j_coord_offsetB = 0;
1227     j_coord_offsetC = 0;
1228     j_coord_offsetD = 0;
1229
1230     outeriter        = 0;
1231     inneriter        = 0;
1232
1233     for(iidx=0;iidx<4*DIM;iidx++)
1234     {
1235         scratch[iidx] = 0.0;
1236     }
1237
1238     /* Start outer loop over neighborlists */
1239     for(iidx=0; iidx<nri; iidx++)
1240     {
1241         /* Load shift vector for this list */
1242         i_shift_offset   = DIM*shiftidx[iidx];
1243
1244         /* Load limits for loop over neighbors */
1245         j_index_start    = jindex[iidx];
1246         j_index_end      = jindex[iidx+1];
1247
1248         /* Get outer coordinate index */
1249         inr              = iinr[iidx];
1250         i_coord_offset   = DIM*inr;
1251
1252         /* Load i particle coords and add shift vector */
1253         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1254                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1255
1256         fix0             = _mm_setzero_ps();
1257         fiy0             = _mm_setzero_ps();
1258         fiz0             = _mm_setzero_ps();
1259         fix1             = _mm_setzero_ps();
1260         fiy1             = _mm_setzero_ps();
1261         fiz1             = _mm_setzero_ps();
1262         fix2             = _mm_setzero_ps();
1263         fiy2             = _mm_setzero_ps();
1264         fiz2             = _mm_setzero_ps();
1265
1266         /* Start inner kernel loop */
1267         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1268         {
1269
1270             /* Get j neighbor index, and coordinate index */
1271             jnrA             = jjnr[jidx];
1272             jnrB             = jjnr[jidx+1];
1273             jnrC             = jjnr[jidx+2];
1274             jnrD             = jjnr[jidx+3];
1275             j_coord_offsetA  = DIM*jnrA;
1276             j_coord_offsetB  = DIM*jnrB;
1277             j_coord_offsetC  = DIM*jnrC;
1278             j_coord_offsetD  = DIM*jnrD;
1279
1280             /* load j atom coordinates */
1281             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1282                                               x+j_coord_offsetC,x+j_coord_offsetD,
1283                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1284
1285             /* Calculate displacement vector */
1286             dx00             = _mm_sub_ps(ix0,jx0);
1287             dy00             = _mm_sub_ps(iy0,jy0);
1288             dz00             = _mm_sub_ps(iz0,jz0);
1289             dx01             = _mm_sub_ps(ix0,jx1);
1290             dy01             = _mm_sub_ps(iy0,jy1);
1291             dz01             = _mm_sub_ps(iz0,jz1);
1292             dx02             = _mm_sub_ps(ix0,jx2);
1293             dy02             = _mm_sub_ps(iy0,jy2);
1294             dz02             = _mm_sub_ps(iz0,jz2);
1295             dx10             = _mm_sub_ps(ix1,jx0);
1296             dy10             = _mm_sub_ps(iy1,jy0);
1297             dz10             = _mm_sub_ps(iz1,jz0);
1298             dx11             = _mm_sub_ps(ix1,jx1);
1299             dy11             = _mm_sub_ps(iy1,jy1);
1300             dz11             = _mm_sub_ps(iz1,jz1);
1301             dx12             = _mm_sub_ps(ix1,jx2);
1302             dy12             = _mm_sub_ps(iy1,jy2);
1303             dz12             = _mm_sub_ps(iz1,jz2);
1304             dx20             = _mm_sub_ps(ix2,jx0);
1305             dy20             = _mm_sub_ps(iy2,jy0);
1306             dz20             = _mm_sub_ps(iz2,jz0);
1307             dx21             = _mm_sub_ps(ix2,jx1);
1308             dy21             = _mm_sub_ps(iy2,jy1);
1309             dz21             = _mm_sub_ps(iz2,jz1);
1310             dx22             = _mm_sub_ps(ix2,jx2);
1311             dy22             = _mm_sub_ps(iy2,jy2);
1312             dz22             = _mm_sub_ps(iz2,jz2);
1313
1314             /* Calculate squared distance and things based on it */
1315             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1316             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1317             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1318             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1319             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1320             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1321             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1322             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1323             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1324
1325             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1326             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1327             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1328             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1329             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1330             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1331             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1332             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1333             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1334
1335             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1336             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1337             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1338             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1339             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1340             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1341             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1342             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1343             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1344
1345             fjx0             = _mm_setzero_ps();
1346             fjy0             = _mm_setzero_ps();
1347             fjz0             = _mm_setzero_ps();
1348             fjx1             = _mm_setzero_ps();
1349             fjy1             = _mm_setzero_ps();
1350             fjz1             = _mm_setzero_ps();
1351             fjx2             = _mm_setzero_ps();
1352             fjy2             = _mm_setzero_ps();
1353             fjz2             = _mm_setzero_ps();
1354
1355             /**************************
1356              * CALCULATE INTERACTIONS *
1357              **************************/
1358
1359             if (gmx_mm_any_lt(rsq00,rcutoff2))
1360             {
1361
1362             /* REACTION-FIELD ELECTROSTATICS */
1363             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1364
1365             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1366
1367             fscal            = felec;
1368
1369             fscal            = _mm_and_ps(fscal,cutoff_mask);
1370
1371             /* Calculate temporary vectorial force */
1372             tx               = _mm_mul_ps(fscal,dx00);
1373             ty               = _mm_mul_ps(fscal,dy00);
1374             tz               = _mm_mul_ps(fscal,dz00);
1375
1376             /* Update vectorial force */
1377             fix0             = _mm_add_ps(fix0,tx);
1378             fiy0             = _mm_add_ps(fiy0,ty);
1379             fiz0             = _mm_add_ps(fiz0,tz);
1380
1381             fjx0             = _mm_add_ps(fjx0,tx);
1382             fjy0             = _mm_add_ps(fjy0,ty);
1383             fjz0             = _mm_add_ps(fjz0,tz);
1384
1385             }
1386
1387             /**************************
1388              * CALCULATE INTERACTIONS *
1389              **************************/
1390
1391             if (gmx_mm_any_lt(rsq01,rcutoff2))
1392             {
1393
1394             /* REACTION-FIELD ELECTROSTATICS */
1395             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1396
1397             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1398
1399             fscal            = felec;
1400
1401             fscal            = _mm_and_ps(fscal,cutoff_mask);
1402
1403             /* Calculate temporary vectorial force */
1404             tx               = _mm_mul_ps(fscal,dx01);
1405             ty               = _mm_mul_ps(fscal,dy01);
1406             tz               = _mm_mul_ps(fscal,dz01);
1407
1408             /* Update vectorial force */
1409             fix0             = _mm_add_ps(fix0,tx);
1410             fiy0             = _mm_add_ps(fiy0,ty);
1411             fiz0             = _mm_add_ps(fiz0,tz);
1412
1413             fjx1             = _mm_add_ps(fjx1,tx);
1414             fjy1             = _mm_add_ps(fjy1,ty);
1415             fjz1             = _mm_add_ps(fjz1,tz);
1416
1417             }
1418
1419             /**************************
1420              * CALCULATE INTERACTIONS *
1421              **************************/
1422
1423             if (gmx_mm_any_lt(rsq02,rcutoff2))
1424             {
1425
1426             /* REACTION-FIELD ELECTROSTATICS */
1427             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1428
1429             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1430
1431             fscal            = felec;
1432
1433             fscal            = _mm_and_ps(fscal,cutoff_mask);
1434
1435             /* Calculate temporary vectorial force */
1436             tx               = _mm_mul_ps(fscal,dx02);
1437             ty               = _mm_mul_ps(fscal,dy02);
1438             tz               = _mm_mul_ps(fscal,dz02);
1439
1440             /* Update vectorial force */
1441             fix0             = _mm_add_ps(fix0,tx);
1442             fiy0             = _mm_add_ps(fiy0,ty);
1443             fiz0             = _mm_add_ps(fiz0,tz);
1444
1445             fjx2             = _mm_add_ps(fjx2,tx);
1446             fjy2             = _mm_add_ps(fjy2,ty);
1447             fjz2             = _mm_add_ps(fjz2,tz);
1448
1449             }
1450
1451             /**************************
1452              * CALCULATE INTERACTIONS *
1453              **************************/
1454
1455             if (gmx_mm_any_lt(rsq10,rcutoff2))
1456             {
1457
1458             /* REACTION-FIELD ELECTROSTATICS */
1459             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1460
1461             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1462
1463             fscal            = felec;
1464
1465             fscal            = _mm_and_ps(fscal,cutoff_mask);
1466
1467             /* Calculate temporary vectorial force */
1468             tx               = _mm_mul_ps(fscal,dx10);
1469             ty               = _mm_mul_ps(fscal,dy10);
1470             tz               = _mm_mul_ps(fscal,dz10);
1471
1472             /* Update vectorial force */
1473             fix1             = _mm_add_ps(fix1,tx);
1474             fiy1             = _mm_add_ps(fiy1,ty);
1475             fiz1             = _mm_add_ps(fiz1,tz);
1476
1477             fjx0             = _mm_add_ps(fjx0,tx);
1478             fjy0             = _mm_add_ps(fjy0,ty);
1479             fjz0             = _mm_add_ps(fjz0,tz);
1480
1481             }
1482
1483             /**************************
1484              * CALCULATE INTERACTIONS *
1485              **************************/
1486
1487             if (gmx_mm_any_lt(rsq11,rcutoff2))
1488             {
1489
1490             /* REACTION-FIELD ELECTROSTATICS */
1491             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1492
1493             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1494
1495             fscal            = felec;
1496
1497             fscal            = _mm_and_ps(fscal,cutoff_mask);
1498
1499             /* Calculate temporary vectorial force */
1500             tx               = _mm_mul_ps(fscal,dx11);
1501             ty               = _mm_mul_ps(fscal,dy11);
1502             tz               = _mm_mul_ps(fscal,dz11);
1503
1504             /* Update vectorial force */
1505             fix1             = _mm_add_ps(fix1,tx);
1506             fiy1             = _mm_add_ps(fiy1,ty);
1507             fiz1             = _mm_add_ps(fiz1,tz);
1508
1509             fjx1             = _mm_add_ps(fjx1,tx);
1510             fjy1             = _mm_add_ps(fjy1,ty);
1511             fjz1             = _mm_add_ps(fjz1,tz);
1512
1513             }
1514
1515             /**************************
1516              * CALCULATE INTERACTIONS *
1517              **************************/
1518
1519             if (gmx_mm_any_lt(rsq12,rcutoff2))
1520             {
1521
1522             /* REACTION-FIELD ELECTROSTATICS */
1523             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1524
1525             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1526
1527             fscal            = felec;
1528
1529             fscal            = _mm_and_ps(fscal,cutoff_mask);
1530
1531             /* Calculate temporary vectorial force */
1532             tx               = _mm_mul_ps(fscal,dx12);
1533             ty               = _mm_mul_ps(fscal,dy12);
1534             tz               = _mm_mul_ps(fscal,dz12);
1535
1536             /* Update vectorial force */
1537             fix1             = _mm_add_ps(fix1,tx);
1538             fiy1             = _mm_add_ps(fiy1,ty);
1539             fiz1             = _mm_add_ps(fiz1,tz);
1540
1541             fjx2             = _mm_add_ps(fjx2,tx);
1542             fjy2             = _mm_add_ps(fjy2,ty);
1543             fjz2             = _mm_add_ps(fjz2,tz);
1544
1545             }
1546
1547             /**************************
1548              * CALCULATE INTERACTIONS *
1549              **************************/
1550
1551             if (gmx_mm_any_lt(rsq20,rcutoff2))
1552             {
1553
1554             /* REACTION-FIELD ELECTROSTATICS */
1555             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1556
1557             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1558
1559             fscal            = felec;
1560
1561             fscal            = _mm_and_ps(fscal,cutoff_mask);
1562
1563             /* Calculate temporary vectorial force */
1564             tx               = _mm_mul_ps(fscal,dx20);
1565             ty               = _mm_mul_ps(fscal,dy20);
1566             tz               = _mm_mul_ps(fscal,dz20);
1567
1568             /* Update vectorial force */
1569             fix2             = _mm_add_ps(fix2,tx);
1570             fiy2             = _mm_add_ps(fiy2,ty);
1571             fiz2             = _mm_add_ps(fiz2,tz);
1572
1573             fjx0             = _mm_add_ps(fjx0,tx);
1574             fjy0             = _mm_add_ps(fjy0,ty);
1575             fjz0             = _mm_add_ps(fjz0,tz);
1576
1577             }
1578
1579             /**************************
1580              * CALCULATE INTERACTIONS *
1581              **************************/
1582
1583             if (gmx_mm_any_lt(rsq21,rcutoff2))
1584             {
1585
1586             /* REACTION-FIELD ELECTROSTATICS */
1587             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1588
1589             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1590
1591             fscal            = felec;
1592
1593             fscal            = _mm_and_ps(fscal,cutoff_mask);
1594
1595             /* Calculate temporary vectorial force */
1596             tx               = _mm_mul_ps(fscal,dx21);
1597             ty               = _mm_mul_ps(fscal,dy21);
1598             tz               = _mm_mul_ps(fscal,dz21);
1599
1600             /* Update vectorial force */
1601             fix2             = _mm_add_ps(fix2,tx);
1602             fiy2             = _mm_add_ps(fiy2,ty);
1603             fiz2             = _mm_add_ps(fiz2,tz);
1604
1605             fjx1             = _mm_add_ps(fjx1,tx);
1606             fjy1             = _mm_add_ps(fjy1,ty);
1607             fjz1             = _mm_add_ps(fjz1,tz);
1608
1609             }
1610
1611             /**************************
1612              * CALCULATE INTERACTIONS *
1613              **************************/
1614
1615             if (gmx_mm_any_lt(rsq22,rcutoff2))
1616             {
1617
1618             /* REACTION-FIELD ELECTROSTATICS */
1619             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1620
1621             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1622
1623             fscal            = felec;
1624
1625             fscal            = _mm_and_ps(fscal,cutoff_mask);
1626
1627             /* Calculate temporary vectorial force */
1628             tx               = _mm_mul_ps(fscal,dx22);
1629             ty               = _mm_mul_ps(fscal,dy22);
1630             tz               = _mm_mul_ps(fscal,dz22);
1631
1632             /* Update vectorial force */
1633             fix2             = _mm_add_ps(fix2,tx);
1634             fiy2             = _mm_add_ps(fiy2,ty);
1635             fiz2             = _mm_add_ps(fiz2,tz);
1636
1637             fjx2             = _mm_add_ps(fjx2,tx);
1638             fjy2             = _mm_add_ps(fjy2,ty);
1639             fjz2             = _mm_add_ps(fjz2,tz);
1640
1641             }
1642
1643             fjptrA             = f+j_coord_offsetA;
1644             fjptrB             = f+j_coord_offsetB;
1645             fjptrC             = f+j_coord_offsetC;
1646             fjptrD             = f+j_coord_offsetD;
1647
1648             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1649                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1650
1651             /* Inner loop uses 270 flops */
1652         }
1653
1654         if(jidx<j_index_end)
1655         {
1656
1657             /* Get j neighbor index, and coordinate index */
1658             jnrlistA         = jjnr[jidx];
1659             jnrlistB         = jjnr[jidx+1];
1660             jnrlistC         = jjnr[jidx+2];
1661             jnrlistD         = jjnr[jidx+3];
1662             /* Sign of each element will be negative for non-real atoms.
1663              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1664              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1665              */
1666             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1667             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1668             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1669             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1670             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1671             j_coord_offsetA  = DIM*jnrA;
1672             j_coord_offsetB  = DIM*jnrB;
1673             j_coord_offsetC  = DIM*jnrC;
1674             j_coord_offsetD  = DIM*jnrD;
1675
1676             /* load j atom coordinates */
1677             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1678                                               x+j_coord_offsetC,x+j_coord_offsetD,
1679                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1680
1681             /* Calculate displacement vector */
1682             dx00             = _mm_sub_ps(ix0,jx0);
1683             dy00             = _mm_sub_ps(iy0,jy0);
1684             dz00             = _mm_sub_ps(iz0,jz0);
1685             dx01             = _mm_sub_ps(ix0,jx1);
1686             dy01             = _mm_sub_ps(iy0,jy1);
1687             dz01             = _mm_sub_ps(iz0,jz1);
1688             dx02             = _mm_sub_ps(ix0,jx2);
1689             dy02             = _mm_sub_ps(iy0,jy2);
1690             dz02             = _mm_sub_ps(iz0,jz2);
1691             dx10             = _mm_sub_ps(ix1,jx0);
1692             dy10             = _mm_sub_ps(iy1,jy0);
1693             dz10             = _mm_sub_ps(iz1,jz0);
1694             dx11             = _mm_sub_ps(ix1,jx1);
1695             dy11             = _mm_sub_ps(iy1,jy1);
1696             dz11             = _mm_sub_ps(iz1,jz1);
1697             dx12             = _mm_sub_ps(ix1,jx2);
1698             dy12             = _mm_sub_ps(iy1,jy2);
1699             dz12             = _mm_sub_ps(iz1,jz2);
1700             dx20             = _mm_sub_ps(ix2,jx0);
1701             dy20             = _mm_sub_ps(iy2,jy0);
1702             dz20             = _mm_sub_ps(iz2,jz0);
1703             dx21             = _mm_sub_ps(ix2,jx1);
1704             dy21             = _mm_sub_ps(iy2,jy1);
1705             dz21             = _mm_sub_ps(iz2,jz1);
1706             dx22             = _mm_sub_ps(ix2,jx2);
1707             dy22             = _mm_sub_ps(iy2,jy2);
1708             dz22             = _mm_sub_ps(iz2,jz2);
1709
1710             /* Calculate squared distance and things based on it */
1711             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1712             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1713             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1714             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1715             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1716             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1717             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1718             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1719             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1720
1721             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1722             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1723             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1724             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1725             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1726             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1727             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1728             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1729             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1730
1731             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1732             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1733             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1734             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1735             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1736             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1737             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1738             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1739             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1740
1741             fjx0             = _mm_setzero_ps();
1742             fjy0             = _mm_setzero_ps();
1743             fjz0             = _mm_setzero_ps();
1744             fjx1             = _mm_setzero_ps();
1745             fjy1             = _mm_setzero_ps();
1746             fjz1             = _mm_setzero_ps();
1747             fjx2             = _mm_setzero_ps();
1748             fjy2             = _mm_setzero_ps();
1749             fjz2             = _mm_setzero_ps();
1750
1751             /**************************
1752              * CALCULATE INTERACTIONS *
1753              **************************/
1754
1755             if (gmx_mm_any_lt(rsq00,rcutoff2))
1756             {
1757
1758             /* REACTION-FIELD ELECTROSTATICS */
1759             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1760
1761             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1762
1763             fscal            = felec;
1764
1765             fscal            = _mm_and_ps(fscal,cutoff_mask);
1766
1767             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1768
1769             /* Calculate temporary vectorial force */
1770             tx               = _mm_mul_ps(fscal,dx00);
1771             ty               = _mm_mul_ps(fscal,dy00);
1772             tz               = _mm_mul_ps(fscal,dz00);
1773
1774             /* Update vectorial force */
1775             fix0             = _mm_add_ps(fix0,tx);
1776             fiy0             = _mm_add_ps(fiy0,ty);
1777             fiz0             = _mm_add_ps(fiz0,tz);
1778
1779             fjx0             = _mm_add_ps(fjx0,tx);
1780             fjy0             = _mm_add_ps(fjy0,ty);
1781             fjz0             = _mm_add_ps(fjz0,tz);
1782
1783             }
1784
1785             /**************************
1786              * CALCULATE INTERACTIONS *
1787              **************************/
1788
1789             if (gmx_mm_any_lt(rsq01,rcutoff2))
1790             {
1791
1792             /* REACTION-FIELD ELECTROSTATICS */
1793             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1794
1795             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1796
1797             fscal            = felec;
1798
1799             fscal            = _mm_and_ps(fscal,cutoff_mask);
1800
1801             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1802
1803             /* Calculate temporary vectorial force */
1804             tx               = _mm_mul_ps(fscal,dx01);
1805             ty               = _mm_mul_ps(fscal,dy01);
1806             tz               = _mm_mul_ps(fscal,dz01);
1807
1808             /* Update vectorial force */
1809             fix0             = _mm_add_ps(fix0,tx);
1810             fiy0             = _mm_add_ps(fiy0,ty);
1811             fiz0             = _mm_add_ps(fiz0,tz);
1812
1813             fjx1             = _mm_add_ps(fjx1,tx);
1814             fjy1             = _mm_add_ps(fjy1,ty);
1815             fjz1             = _mm_add_ps(fjz1,tz);
1816
1817             }
1818
1819             /**************************
1820              * CALCULATE INTERACTIONS *
1821              **************************/
1822
1823             if (gmx_mm_any_lt(rsq02,rcutoff2))
1824             {
1825
1826             /* REACTION-FIELD ELECTROSTATICS */
1827             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1828
1829             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1830
1831             fscal            = felec;
1832
1833             fscal            = _mm_and_ps(fscal,cutoff_mask);
1834
1835             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1836
1837             /* Calculate temporary vectorial force */
1838             tx               = _mm_mul_ps(fscal,dx02);
1839             ty               = _mm_mul_ps(fscal,dy02);
1840             tz               = _mm_mul_ps(fscal,dz02);
1841
1842             /* Update vectorial force */
1843             fix0             = _mm_add_ps(fix0,tx);
1844             fiy0             = _mm_add_ps(fiy0,ty);
1845             fiz0             = _mm_add_ps(fiz0,tz);
1846
1847             fjx2             = _mm_add_ps(fjx2,tx);
1848             fjy2             = _mm_add_ps(fjy2,ty);
1849             fjz2             = _mm_add_ps(fjz2,tz);
1850
1851             }
1852
1853             /**************************
1854              * CALCULATE INTERACTIONS *
1855              **************************/
1856
1857             if (gmx_mm_any_lt(rsq10,rcutoff2))
1858             {
1859
1860             /* REACTION-FIELD ELECTROSTATICS */
1861             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1862
1863             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1864
1865             fscal            = felec;
1866
1867             fscal            = _mm_and_ps(fscal,cutoff_mask);
1868
1869             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1870
1871             /* Calculate temporary vectorial force */
1872             tx               = _mm_mul_ps(fscal,dx10);
1873             ty               = _mm_mul_ps(fscal,dy10);
1874             tz               = _mm_mul_ps(fscal,dz10);
1875
1876             /* Update vectorial force */
1877             fix1             = _mm_add_ps(fix1,tx);
1878             fiy1             = _mm_add_ps(fiy1,ty);
1879             fiz1             = _mm_add_ps(fiz1,tz);
1880
1881             fjx0             = _mm_add_ps(fjx0,tx);
1882             fjy0             = _mm_add_ps(fjy0,ty);
1883             fjz0             = _mm_add_ps(fjz0,tz);
1884
1885             }
1886
1887             /**************************
1888              * CALCULATE INTERACTIONS *
1889              **************************/
1890
1891             if (gmx_mm_any_lt(rsq11,rcutoff2))
1892             {
1893
1894             /* REACTION-FIELD ELECTROSTATICS */
1895             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1896
1897             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1898
1899             fscal            = felec;
1900
1901             fscal            = _mm_and_ps(fscal,cutoff_mask);
1902
1903             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1904
1905             /* Calculate temporary vectorial force */
1906             tx               = _mm_mul_ps(fscal,dx11);
1907             ty               = _mm_mul_ps(fscal,dy11);
1908             tz               = _mm_mul_ps(fscal,dz11);
1909
1910             /* Update vectorial force */
1911             fix1             = _mm_add_ps(fix1,tx);
1912             fiy1             = _mm_add_ps(fiy1,ty);
1913             fiz1             = _mm_add_ps(fiz1,tz);
1914
1915             fjx1             = _mm_add_ps(fjx1,tx);
1916             fjy1             = _mm_add_ps(fjy1,ty);
1917             fjz1             = _mm_add_ps(fjz1,tz);
1918
1919             }
1920
1921             /**************************
1922              * CALCULATE INTERACTIONS *
1923              **************************/
1924
1925             if (gmx_mm_any_lt(rsq12,rcutoff2))
1926             {
1927
1928             /* REACTION-FIELD ELECTROSTATICS */
1929             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1930
1931             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1932
1933             fscal            = felec;
1934
1935             fscal            = _mm_and_ps(fscal,cutoff_mask);
1936
1937             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1938
1939             /* Calculate temporary vectorial force */
1940             tx               = _mm_mul_ps(fscal,dx12);
1941             ty               = _mm_mul_ps(fscal,dy12);
1942             tz               = _mm_mul_ps(fscal,dz12);
1943
1944             /* Update vectorial force */
1945             fix1             = _mm_add_ps(fix1,tx);
1946             fiy1             = _mm_add_ps(fiy1,ty);
1947             fiz1             = _mm_add_ps(fiz1,tz);
1948
1949             fjx2             = _mm_add_ps(fjx2,tx);
1950             fjy2             = _mm_add_ps(fjy2,ty);
1951             fjz2             = _mm_add_ps(fjz2,tz);
1952
1953             }
1954
1955             /**************************
1956              * CALCULATE INTERACTIONS *
1957              **************************/
1958
1959             if (gmx_mm_any_lt(rsq20,rcutoff2))
1960             {
1961
1962             /* REACTION-FIELD ELECTROSTATICS */
1963             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1964
1965             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1966
1967             fscal            = felec;
1968
1969             fscal            = _mm_and_ps(fscal,cutoff_mask);
1970
1971             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1972
1973             /* Calculate temporary vectorial force */
1974             tx               = _mm_mul_ps(fscal,dx20);
1975             ty               = _mm_mul_ps(fscal,dy20);
1976             tz               = _mm_mul_ps(fscal,dz20);
1977
1978             /* Update vectorial force */
1979             fix2             = _mm_add_ps(fix2,tx);
1980             fiy2             = _mm_add_ps(fiy2,ty);
1981             fiz2             = _mm_add_ps(fiz2,tz);
1982
1983             fjx0             = _mm_add_ps(fjx0,tx);
1984             fjy0             = _mm_add_ps(fjy0,ty);
1985             fjz0             = _mm_add_ps(fjz0,tz);
1986
1987             }
1988
1989             /**************************
1990              * CALCULATE INTERACTIONS *
1991              **************************/
1992
1993             if (gmx_mm_any_lt(rsq21,rcutoff2))
1994             {
1995
1996             /* REACTION-FIELD ELECTROSTATICS */
1997             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1998
1999             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2000
2001             fscal            = felec;
2002
2003             fscal            = _mm_and_ps(fscal,cutoff_mask);
2004
2005             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2006
2007             /* Calculate temporary vectorial force */
2008             tx               = _mm_mul_ps(fscal,dx21);
2009             ty               = _mm_mul_ps(fscal,dy21);
2010             tz               = _mm_mul_ps(fscal,dz21);
2011
2012             /* Update vectorial force */
2013             fix2             = _mm_add_ps(fix2,tx);
2014             fiy2             = _mm_add_ps(fiy2,ty);
2015             fiz2             = _mm_add_ps(fiz2,tz);
2016
2017             fjx1             = _mm_add_ps(fjx1,tx);
2018             fjy1             = _mm_add_ps(fjy1,ty);
2019             fjz1             = _mm_add_ps(fjz1,tz);
2020
2021             }
2022
2023             /**************************
2024              * CALCULATE INTERACTIONS *
2025              **************************/
2026
2027             if (gmx_mm_any_lt(rsq22,rcutoff2))
2028             {
2029
2030             /* REACTION-FIELD ELECTROSTATICS */
2031             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2032
2033             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2034
2035             fscal            = felec;
2036
2037             fscal            = _mm_and_ps(fscal,cutoff_mask);
2038
2039             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2040
2041             /* Calculate temporary vectorial force */
2042             tx               = _mm_mul_ps(fscal,dx22);
2043             ty               = _mm_mul_ps(fscal,dy22);
2044             tz               = _mm_mul_ps(fscal,dz22);
2045
2046             /* Update vectorial force */
2047             fix2             = _mm_add_ps(fix2,tx);
2048             fiy2             = _mm_add_ps(fiy2,ty);
2049             fiz2             = _mm_add_ps(fiz2,tz);
2050
2051             fjx2             = _mm_add_ps(fjx2,tx);
2052             fjy2             = _mm_add_ps(fjy2,ty);
2053             fjz2             = _mm_add_ps(fjz2,tz);
2054
2055             }
2056
2057             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2058             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2059             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2060             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2061
2062             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2063                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2064
2065             /* Inner loop uses 270 flops */
2066         }
2067
2068         /* End of innermost loop */
2069
2070         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2071                                               f+i_coord_offset,fshift+i_shift_offset);
2072
2073         /* Increment number of inner iterations */
2074         inneriter                  += j_index_end - j_index_start;
2075
2076         /* Outer loop uses 18 flops */
2077     }
2078
2079     /* Increment number of outer iterations */
2080     outeriter        += nri;
2081
2082     /* Update outer/inner flops */
2083
2084     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*270);
2085 }