src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRF_VdwNone_GeomW3W3_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014,2015,2017, 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 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/gmxlib/nrnb.h"
  46
  47 #include "kernelutil_x86_sse4_1_single.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse4_1_single
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            None
  53  * Geometry:                   Water3-Water3
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRF_VdwNone_GeomW3W3_VF_sse4_1_single
  58                     (t_nblist                    * gmx_restrict       nlist,
  59                      rvec                        * gmx_restrict          xx,
  60                      rvec                        * gmx_restrict          ff,
  61                      struct t_forcerec           * gmx_restrict          fr,
  62                      t_mdatoms                   * gmx_restrict     mdatoms,
  63                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  64                      t_nrnb                      * gmx_restrict        nrnb)
  65 {
  66     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  67      * just 0 for non-waters.
  68      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  69      * jnr indices corresponding to data put in the four positions in the SIMD register.
  70      */
  71     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  72     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  73     int              jnrA,jnrB,jnrC,jnrD;
  74     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  75     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  76     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  77     real             rcutoff_scalar;
  78     real             *shiftvec,*fshift,*x,*f;
  79     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  80     real             scratch[4*DIM];
  81     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  82     int              vdwioffset0;
  83     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  84     int              vdwioffset1;
  85     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  86     int              vdwioffset2;
  87     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  88     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  89     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  90     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  91     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  92     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  93     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  94     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  95     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  96     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  97     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  98     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  99     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 100     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 101     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 102     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 103     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 104     real             *charge;
 105     __m128           dummy_mask,cutoff_mask;
 106     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 107     __m128           one     = _mm_set1_ps(1.0);
 108     __m128           two     = _mm_set1_ps(2.0);
 109     x                = xx[0];
 110     f                = ff[0];
 111
 112     nri              = nlist->nri;
 113     iinr             = nlist->iinr;
 114     jindex           = nlist->jindex;
 115     jjnr             = nlist->jjnr;
 116     shiftidx         = nlist->shift;
 117     gid              = nlist->gid;
 118     shiftvec         = fr->shift_vec[0];
 119     fshift           = fr->fshift[0];
 120     facel            = _mm_set1_ps(fr->ic->epsfac);
 121     charge           = mdatoms->chargeA;
 122     krf              = _mm_set1_ps(fr->ic->k_rf);
 123     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 124     crf              = _mm_set1_ps(fr->ic->c_rf);
 125
 126     /* Setup water-specific parameters */
 127     inr              = nlist->iinr[0];
 128     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 129     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 130     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 131
 132     jq0              = _mm_set1_ps(charge[inr+0]);
 133     jq1              = _mm_set1_ps(charge[inr+1]);
 134     jq2              = _mm_set1_ps(charge[inr+2]);
 135     qq00             = _mm_mul_ps(iq0,jq0);
 136     qq01             = _mm_mul_ps(iq0,jq1);
 137     qq02             = _mm_mul_ps(iq0,jq2);
 138     qq10             = _mm_mul_ps(iq1,jq0);
 139     qq11             = _mm_mul_ps(iq1,jq1);
 140     qq12             = _mm_mul_ps(iq1,jq2);
 141     qq20             = _mm_mul_ps(iq2,jq0);
 142     qq21             = _mm_mul_ps(iq2,jq1);
 143     qq22             = _mm_mul_ps(iq2,jq2);
 144
 145     /* Avoid stupid compiler warnings */
 146     jnrA = jnrB = jnrC = jnrD = 0;
 147     j_coord_offsetA = 0;
 148     j_coord_offsetB = 0;
 149     j_coord_offsetC = 0;
 150     j_coord_offsetD = 0;
 151
 152     outeriter        = 0;
 153     inneriter        = 0;
 154
 155     for(iidx=0;iidx<4*DIM;iidx++)
 156     {
 157         scratch[iidx] = 0.0;
 158     }
 159
 160     /* Start outer loop over neighborlists */
 161     for(iidx=0; iidx<nri; iidx++)
 162     {
 163         /* Load shift vector for this list */
 164         i_shift_offset   = DIM*shiftidx[iidx];
 165
 166         /* Load limits for loop over neighbors */
 167         j_index_start    = jindex[iidx];
 168         j_index_end      = jindex[iidx+1];
 169
 170         /* Get outer coordinate index */
 171         inr              = iinr[iidx];
 172         i_coord_offset   = DIM*inr;
 173
 174         /* Load i particle coords and add shift vector */
 175         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 176                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 177
 178         fix0             = _mm_setzero_ps();
 179         fiy0             = _mm_setzero_ps();
 180         fiz0             = _mm_setzero_ps();
 181         fix1             = _mm_setzero_ps();
 182         fiy1             = _mm_setzero_ps();
 183         fiz1             = _mm_setzero_ps();
 184         fix2             = _mm_setzero_ps();
 185         fiy2             = _mm_setzero_ps();
 186         fiz2             = _mm_setzero_ps();
 187
 188         /* Reset potential sums */
 189         velecsum         = _mm_setzero_ps();
 190
 191         /* Start inner kernel loop */
 192         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 193         {
 194
 195             /* Get j neighbor index, and coordinate index */
 196             jnrA             = jjnr[jidx];
 197             jnrB             = jjnr[jidx+1];
 198             jnrC             = jjnr[jidx+2];
 199             jnrD             = jjnr[jidx+3];
 200             j_coord_offsetA  = DIM*jnrA;
 201             j_coord_offsetB  = DIM*jnrB;
 202             j_coord_offsetC  = DIM*jnrC;
 203             j_coord_offsetD  = DIM*jnrD;
 204
 205             /* load j atom coordinates */
 206             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 207                                               x+j_coord_offsetC,x+j_coord_offsetD,
 208                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 209
 210             /* Calculate displacement vector */
 211             dx00             = _mm_sub_ps(ix0,jx0);
 212             dy00             = _mm_sub_ps(iy0,jy0);
 213             dz00             = _mm_sub_ps(iz0,jz0);
 214             dx01             = _mm_sub_ps(ix0,jx1);
 215             dy01             = _mm_sub_ps(iy0,jy1);
 216             dz01             = _mm_sub_ps(iz0,jz1);
 217             dx02             = _mm_sub_ps(ix0,jx2);
 218             dy02             = _mm_sub_ps(iy0,jy2);
 219             dz02             = _mm_sub_ps(iz0,jz2);
 220             dx10             = _mm_sub_ps(ix1,jx0);
 221             dy10             = _mm_sub_ps(iy1,jy0);
 222             dz10             = _mm_sub_ps(iz1,jz0);
 223             dx11             = _mm_sub_ps(ix1,jx1);
 224             dy11             = _mm_sub_ps(iy1,jy1);
 225             dz11             = _mm_sub_ps(iz1,jz1);
 226             dx12             = _mm_sub_ps(ix1,jx2);
 227             dy12             = _mm_sub_ps(iy1,jy2);
 228             dz12             = _mm_sub_ps(iz1,jz2);
 229             dx20             = _mm_sub_ps(ix2,jx0);
 230             dy20             = _mm_sub_ps(iy2,jy0);
 231             dz20             = _mm_sub_ps(iz2,jz0);
 232             dx21             = _mm_sub_ps(ix2,jx1);
 233             dy21             = _mm_sub_ps(iy2,jy1);
 234             dz21             = _mm_sub_ps(iz2,jz1);
 235             dx22             = _mm_sub_ps(ix2,jx2);
 236             dy22             = _mm_sub_ps(iy2,jy2);
 237             dz22             = _mm_sub_ps(iz2,jz2);
 238
 239             /* Calculate squared distance and things based on it */
 240             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 241             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 242             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 243             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 244             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 245             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 246             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 247             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 248             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 249
 250             rinv00           = sse41_invsqrt_f(rsq00);
 251             rinv01           = sse41_invsqrt_f(rsq01);
 252             rinv02           = sse41_invsqrt_f(rsq02);
 253             rinv10           = sse41_invsqrt_f(rsq10);
 254             rinv11           = sse41_invsqrt_f(rsq11);
 255             rinv12           = sse41_invsqrt_f(rsq12);
 256             rinv20           = sse41_invsqrt_f(rsq20);
 257             rinv21           = sse41_invsqrt_f(rsq21);
 258             rinv22           = sse41_invsqrt_f(rsq22);
 259
 260             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 261             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 262             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 263             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 264             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 265             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 266             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 267             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 268             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 269
 270             fjx0             = _mm_setzero_ps();
 271             fjy0             = _mm_setzero_ps();
 272             fjz0             = _mm_setzero_ps();
 273             fjx1             = _mm_setzero_ps();
 274             fjy1             = _mm_setzero_ps();
 275             fjz1             = _mm_setzero_ps();
 276             fjx2             = _mm_setzero_ps();
 277             fjy2             = _mm_setzero_ps();
 278             fjz2             = _mm_setzero_ps();
 279
 280             /**************************
 281              * CALCULATE INTERACTIONS *
 282              **************************/
 283
 284             /* REACTION-FIELD ELECTROSTATICS */
 285             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 286             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 287
 288             /* Update potential sum for this i atom from the interaction with this j atom. */
 289             velecsum         = _mm_add_ps(velecsum,velec);
 290
 291             fscal            = felec;
 292
 293             /* Calculate temporary vectorial force */
 294             tx               = _mm_mul_ps(fscal,dx00);
 295             ty               = _mm_mul_ps(fscal,dy00);
 296             tz               = _mm_mul_ps(fscal,dz00);
 297
 298             /* Update vectorial force */
 299             fix0             = _mm_add_ps(fix0,tx);
 300             fiy0             = _mm_add_ps(fiy0,ty);
 301             fiz0             = _mm_add_ps(fiz0,tz);
 302
 303             fjx0             = _mm_add_ps(fjx0,tx);
 304             fjy0             = _mm_add_ps(fjy0,ty);
 305             fjz0             = _mm_add_ps(fjz0,tz);
 306
 307             /**************************
 308              * CALCULATE INTERACTIONS *
 309              **************************/
 310
 311             /* REACTION-FIELD ELECTROSTATICS */
 312             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 313             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 314
 315             /* Update potential sum for this i atom from the interaction with this j atom. */
 316             velecsum         = _mm_add_ps(velecsum,velec);
 317
 318             fscal            = felec;
 319
 320             /* Calculate temporary vectorial force */
 321             tx               = _mm_mul_ps(fscal,dx01);
 322             ty               = _mm_mul_ps(fscal,dy01);
 323             tz               = _mm_mul_ps(fscal,dz01);
 324
 325             /* Update vectorial force */
 326             fix0             = _mm_add_ps(fix0,tx);
 327             fiy0             = _mm_add_ps(fiy0,ty);
 328             fiz0             = _mm_add_ps(fiz0,tz);
 329
 330             fjx1             = _mm_add_ps(fjx1,tx);
 331             fjy1             = _mm_add_ps(fjy1,ty);
 332             fjz1             = _mm_add_ps(fjz1,tz);
 333
 334             /**************************
 335              * CALCULATE INTERACTIONS *
 336              **************************/
 337
 338             /* REACTION-FIELD ELECTROSTATICS */
 339             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 340             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 341
 342             /* Update potential sum for this i atom from the interaction with this j atom. */
 343             velecsum         = _mm_add_ps(velecsum,velec);
 344
 345             fscal            = felec;
 346
 347             /* Calculate temporary vectorial force */
 348             tx               = _mm_mul_ps(fscal,dx02);
 349             ty               = _mm_mul_ps(fscal,dy02);
 350             tz               = _mm_mul_ps(fscal,dz02);
 351
 352             /* Update vectorial force */
 353             fix0             = _mm_add_ps(fix0,tx);
 354             fiy0             = _mm_add_ps(fiy0,ty);
 355             fiz0             = _mm_add_ps(fiz0,tz);
 356
 357             fjx2             = _mm_add_ps(fjx2,tx);
 358             fjy2             = _mm_add_ps(fjy2,ty);
 359             fjz2             = _mm_add_ps(fjz2,tz);
 360
 361             /**************************
 362              * CALCULATE INTERACTIONS *
 363              **************************/
 364
 365             /* REACTION-FIELD ELECTROSTATICS */
 366             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 367             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 368
 369             /* Update potential sum for this i atom from the interaction with this j atom. */
 370             velecsum         = _mm_add_ps(velecsum,velec);
 371
 372             fscal            = felec;
 373
 374             /* Calculate temporary vectorial force */
 375             tx               = _mm_mul_ps(fscal,dx10);
 376             ty               = _mm_mul_ps(fscal,dy10);
 377             tz               = _mm_mul_ps(fscal,dz10);
 378
 379             /* Update vectorial force */
 380             fix1             = _mm_add_ps(fix1,tx);
 381             fiy1             = _mm_add_ps(fiy1,ty);
 382             fiz1             = _mm_add_ps(fiz1,tz);
 383
 384             fjx0             = _mm_add_ps(fjx0,tx);
 385             fjy0             = _mm_add_ps(fjy0,ty);
 386             fjz0             = _mm_add_ps(fjz0,tz);
 387
 388             /**************************
 389              * CALCULATE INTERACTIONS *
 390              **************************/
 391
 392             /* REACTION-FIELD ELECTROSTATICS */
 393             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 394             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 395
 396             /* Update potential sum for this i atom from the interaction with this j atom. */
 397             velecsum         = _mm_add_ps(velecsum,velec);
 398
 399             fscal            = felec;
 400
 401             /* Calculate temporary vectorial force */
 402             tx               = _mm_mul_ps(fscal,dx11);
 403             ty               = _mm_mul_ps(fscal,dy11);
 404             tz               = _mm_mul_ps(fscal,dz11);
 405
 406             /* Update vectorial force */
 407             fix1             = _mm_add_ps(fix1,tx);
 408             fiy1             = _mm_add_ps(fiy1,ty);
 409             fiz1             = _mm_add_ps(fiz1,tz);
 410
 411             fjx1             = _mm_add_ps(fjx1,tx);
 412             fjy1             = _mm_add_ps(fjy1,ty);
 413             fjz1             = _mm_add_ps(fjz1,tz);
 414
 415             /**************************
 416              * CALCULATE INTERACTIONS *
 417              **************************/
 418
 419             /* REACTION-FIELD ELECTROSTATICS */
 420             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 421             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 422
 423             /* Update potential sum for this i atom from the interaction with this j atom. */
 424             velecsum         = _mm_add_ps(velecsum,velec);
 425
 426             fscal            = felec;
 427
 428             /* Calculate temporary vectorial force */
 429             tx               = _mm_mul_ps(fscal,dx12);
 430             ty               = _mm_mul_ps(fscal,dy12);
 431             tz               = _mm_mul_ps(fscal,dz12);
 432
 433             /* Update vectorial force */
 434             fix1             = _mm_add_ps(fix1,tx);
 435             fiy1             = _mm_add_ps(fiy1,ty);
 436             fiz1             = _mm_add_ps(fiz1,tz);
 437
 438             fjx2             = _mm_add_ps(fjx2,tx);
 439             fjy2             = _mm_add_ps(fjy2,ty);
 440             fjz2             = _mm_add_ps(fjz2,tz);
 441
 442             /**************************
 443              * CALCULATE INTERACTIONS *
 444              **************************/
 445
 446             /* REACTION-FIELD ELECTROSTATICS */
 447             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 448             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 449
 450             /* Update potential sum for this i atom from the interaction with this j atom. */
 451             velecsum         = _mm_add_ps(velecsum,velec);
 452
 453             fscal            = felec;
 454
 455             /* Calculate temporary vectorial force */
 456             tx               = _mm_mul_ps(fscal,dx20);
 457             ty               = _mm_mul_ps(fscal,dy20);
 458             tz               = _mm_mul_ps(fscal,dz20);
 459
 460             /* Update vectorial force */
 461             fix2             = _mm_add_ps(fix2,tx);
 462             fiy2             = _mm_add_ps(fiy2,ty);
 463             fiz2             = _mm_add_ps(fiz2,tz);
 464
 465             fjx0             = _mm_add_ps(fjx0,tx);
 466             fjy0             = _mm_add_ps(fjy0,ty);
 467             fjz0             = _mm_add_ps(fjz0,tz);
 468
 469             /**************************
 470              * CALCULATE INTERACTIONS *
 471              **************************/
 472
 473             /* REACTION-FIELD ELECTROSTATICS */
 474             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 475             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 476
 477             /* Update potential sum for this i atom from the interaction with this j atom. */
 478             velecsum         = _mm_add_ps(velecsum,velec);
 479
 480             fscal            = felec;
 481
 482             /* Calculate temporary vectorial force */
 483             tx               = _mm_mul_ps(fscal,dx21);
 484             ty               = _mm_mul_ps(fscal,dy21);
 485             tz               = _mm_mul_ps(fscal,dz21);
 486
 487             /* Update vectorial force */
 488             fix2             = _mm_add_ps(fix2,tx);
 489             fiy2             = _mm_add_ps(fiy2,ty);
 490             fiz2             = _mm_add_ps(fiz2,tz);
 491
 492             fjx1             = _mm_add_ps(fjx1,tx);
 493             fjy1             = _mm_add_ps(fjy1,ty);
 494             fjz1             = _mm_add_ps(fjz1,tz);
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             /* REACTION-FIELD ELECTROSTATICS */
 501             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 502             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 503
 504             /* Update potential sum for this i atom from the interaction with this j atom. */
 505             velecsum         = _mm_add_ps(velecsum,velec);
 506
 507             fscal            = felec;
 508
 509             /* Calculate temporary vectorial force */
 510             tx               = _mm_mul_ps(fscal,dx22);
 511             ty               = _mm_mul_ps(fscal,dy22);
 512             tz               = _mm_mul_ps(fscal,dz22);
 513
 514             /* Update vectorial force */
 515             fix2             = _mm_add_ps(fix2,tx);
 516             fiy2             = _mm_add_ps(fiy2,ty);
 517             fiz2             = _mm_add_ps(fiz2,tz);
 518
 519             fjx2             = _mm_add_ps(fjx2,tx);
 520             fjy2             = _mm_add_ps(fjy2,ty);
 521             fjz2             = _mm_add_ps(fjz2,tz);
 522
 523             fjptrA             = f+j_coord_offsetA;
 524             fjptrB             = f+j_coord_offsetB;
 525             fjptrC             = f+j_coord_offsetC;
 526             fjptrD             = f+j_coord_offsetD;
 527
 528             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 529                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 530
 531             /* Inner loop uses 288 flops */
 532         }
 533
 534         if(jidx<j_index_end)
 535         {
 536
 537             /* Get j neighbor index, and coordinate index */
 538             jnrlistA         = jjnr[jidx];
 539             jnrlistB         = jjnr[jidx+1];
 540             jnrlistC         = jjnr[jidx+2];
 541             jnrlistD         = jjnr[jidx+3];
 542             /* Sign of each element will be negative for non-real atoms.
 543              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 544              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 545              */
 546             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 547             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 548             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 549             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 550             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 551             j_coord_offsetA  = DIM*jnrA;
 552             j_coord_offsetB  = DIM*jnrB;
 553             j_coord_offsetC  = DIM*jnrC;
 554             j_coord_offsetD  = DIM*jnrD;
 555
 556             /* load j atom coordinates */
 557             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 558                                               x+j_coord_offsetC,x+j_coord_offsetD,
 559                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 560
 561             /* Calculate displacement vector */
 562             dx00             = _mm_sub_ps(ix0,jx0);
 563             dy00             = _mm_sub_ps(iy0,jy0);
 564             dz00             = _mm_sub_ps(iz0,jz0);
 565             dx01             = _mm_sub_ps(ix0,jx1);
 566             dy01             = _mm_sub_ps(iy0,jy1);
 567             dz01             = _mm_sub_ps(iz0,jz1);
 568             dx02             = _mm_sub_ps(ix0,jx2);
 569             dy02             = _mm_sub_ps(iy0,jy2);
 570             dz02             = _mm_sub_ps(iz0,jz2);
 571             dx10             = _mm_sub_ps(ix1,jx0);
 572             dy10             = _mm_sub_ps(iy1,jy0);
 573             dz10             = _mm_sub_ps(iz1,jz0);
 574             dx11             = _mm_sub_ps(ix1,jx1);
 575             dy11             = _mm_sub_ps(iy1,jy1);
 576             dz11             = _mm_sub_ps(iz1,jz1);
 577             dx12             = _mm_sub_ps(ix1,jx2);
 578             dy12             = _mm_sub_ps(iy1,jy2);
 579             dz12             = _mm_sub_ps(iz1,jz2);
 580             dx20             = _mm_sub_ps(ix2,jx0);
 581             dy20             = _mm_sub_ps(iy2,jy0);
 582             dz20             = _mm_sub_ps(iz2,jz0);
 583             dx21             = _mm_sub_ps(ix2,jx1);
 584             dy21             = _mm_sub_ps(iy2,jy1);
 585             dz21             = _mm_sub_ps(iz2,jz1);
 586             dx22             = _mm_sub_ps(ix2,jx2);
 587             dy22             = _mm_sub_ps(iy2,jy2);
 588             dz22             = _mm_sub_ps(iz2,jz2);
 589
 590             /* Calculate squared distance and things based on it */
 591             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 592             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 593             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 594             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 595             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 596             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 597             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 598             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 599             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 600
 601             rinv00           = sse41_invsqrt_f(rsq00);
 602             rinv01           = sse41_invsqrt_f(rsq01);
 603             rinv02           = sse41_invsqrt_f(rsq02);
 604             rinv10           = sse41_invsqrt_f(rsq10);
 605             rinv11           = sse41_invsqrt_f(rsq11);
 606             rinv12           = sse41_invsqrt_f(rsq12);
 607             rinv20           = sse41_invsqrt_f(rsq20);
 608             rinv21           = sse41_invsqrt_f(rsq21);
 609             rinv22           = sse41_invsqrt_f(rsq22);
 610
 611             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 612             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 613             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 614             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 615             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 616             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 617             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 618             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 619             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 620
 621             fjx0             = _mm_setzero_ps();
 622             fjy0             = _mm_setzero_ps();
 623             fjz0             = _mm_setzero_ps();
 624             fjx1             = _mm_setzero_ps();
 625             fjy1             = _mm_setzero_ps();
 626             fjz1             = _mm_setzero_ps();
 627             fjx2             = _mm_setzero_ps();
 628             fjy2             = _mm_setzero_ps();
 629             fjz2             = _mm_setzero_ps();
 630
 631             /**************************
 632              * CALCULATE INTERACTIONS *
 633              **************************/
 634
 635             /* REACTION-FIELD ELECTROSTATICS */
 636             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 637             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 638
 639             /* Update potential sum for this i atom from the interaction with this j atom. */
 640             velec            = _mm_andnot_ps(dummy_mask,velec);
 641             velecsum         = _mm_add_ps(velecsum,velec);
 642
 643             fscal            = felec;
 644
 645             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 646
 647             /* Calculate temporary vectorial force */
 648             tx               = _mm_mul_ps(fscal,dx00);
 649             ty               = _mm_mul_ps(fscal,dy00);
 650             tz               = _mm_mul_ps(fscal,dz00);
 651
 652             /* Update vectorial force */
 653             fix0             = _mm_add_ps(fix0,tx);
 654             fiy0             = _mm_add_ps(fiy0,ty);
 655             fiz0             = _mm_add_ps(fiz0,tz);
 656
 657             fjx0             = _mm_add_ps(fjx0,tx);
 658             fjy0             = _mm_add_ps(fjy0,ty);
 659             fjz0             = _mm_add_ps(fjz0,tz);
 660
 661             /**************************
 662              * CALCULATE INTERACTIONS *
 663              **************************/
 664
 665             /* REACTION-FIELD ELECTROSTATICS */
 666             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 667             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 668
 669             /* Update potential sum for this i atom from the interaction with this j atom. */
 670             velec            = _mm_andnot_ps(dummy_mask,velec);
 671             velecsum         = _mm_add_ps(velecsum,velec);
 672
 673             fscal            = felec;
 674
 675             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 676
 677             /* Calculate temporary vectorial force */
 678             tx               = _mm_mul_ps(fscal,dx01);
 679             ty               = _mm_mul_ps(fscal,dy01);
 680             tz               = _mm_mul_ps(fscal,dz01);
 681
 682             /* Update vectorial force */
 683             fix0             = _mm_add_ps(fix0,tx);
 684             fiy0             = _mm_add_ps(fiy0,ty);
 685             fiz0             = _mm_add_ps(fiz0,tz);
 686
 687             fjx1             = _mm_add_ps(fjx1,tx);
 688             fjy1             = _mm_add_ps(fjy1,ty);
 689             fjz1             = _mm_add_ps(fjz1,tz);
 690
 691             /**************************
 692              * CALCULATE INTERACTIONS *
 693              **************************/
 694
 695             /* REACTION-FIELD ELECTROSTATICS */
 696             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 697             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 698
 699             /* Update potential sum for this i atom from the interaction with this j atom. */
 700             velec            = _mm_andnot_ps(dummy_mask,velec);
 701             velecsum         = _mm_add_ps(velecsum,velec);
 702
 703             fscal            = felec;
 704
 705             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 706
 707             /* Calculate temporary vectorial force */
 708             tx               = _mm_mul_ps(fscal,dx02);
 709             ty               = _mm_mul_ps(fscal,dy02);
 710             tz               = _mm_mul_ps(fscal,dz02);
 711
 712             /* Update vectorial force */
 713             fix0             = _mm_add_ps(fix0,tx);
 714             fiy0             = _mm_add_ps(fiy0,ty);
 715             fiz0             = _mm_add_ps(fiz0,tz);
 716
 717             fjx2             = _mm_add_ps(fjx2,tx);
 718             fjy2             = _mm_add_ps(fjy2,ty);
 719             fjz2             = _mm_add_ps(fjz2,tz);
 720
 721             /**************************
 722              * CALCULATE INTERACTIONS *
 723              **************************/
 724
 725             /* REACTION-FIELD ELECTROSTATICS */
 726             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 727             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 728
 729             /* Update potential sum for this i atom from the interaction with this j atom. */
 730             velec            = _mm_andnot_ps(dummy_mask,velec);
 731             velecsum         = _mm_add_ps(velecsum,velec);
 732
 733             fscal            = felec;
 734
 735             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 736
 737             /* Calculate temporary vectorial force */
 738             tx               = _mm_mul_ps(fscal,dx10);
 739             ty               = _mm_mul_ps(fscal,dy10);
 740             tz               = _mm_mul_ps(fscal,dz10);
 741
 742             /* Update vectorial force */
 743             fix1             = _mm_add_ps(fix1,tx);
 744             fiy1             = _mm_add_ps(fiy1,ty);
 745             fiz1             = _mm_add_ps(fiz1,tz);
 746
 747             fjx0             = _mm_add_ps(fjx0,tx);
 748             fjy0             = _mm_add_ps(fjy0,ty);
 749             fjz0             = _mm_add_ps(fjz0,tz);
 750
 751             /**************************
 752              * CALCULATE INTERACTIONS *
 753              **************************/
 754
 755             /* REACTION-FIELD ELECTROSTATICS */
 756             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 757             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 758
 759             /* Update potential sum for this i atom from the interaction with this j atom. */
 760             velec            = _mm_andnot_ps(dummy_mask,velec);
 761             velecsum         = _mm_add_ps(velecsum,velec);
 762
 763             fscal            = felec;
 764
 765             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 766
 767             /* Calculate temporary vectorial force */
 768             tx               = _mm_mul_ps(fscal,dx11);
 769             ty               = _mm_mul_ps(fscal,dy11);
 770             tz               = _mm_mul_ps(fscal,dz11);
 771
 772             /* Update vectorial force */
 773             fix1             = _mm_add_ps(fix1,tx);
 774             fiy1             = _mm_add_ps(fiy1,ty);
 775             fiz1             = _mm_add_ps(fiz1,tz);
 776
 777             fjx1             = _mm_add_ps(fjx1,tx);
 778             fjy1             = _mm_add_ps(fjy1,ty);
 779             fjz1             = _mm_add_ps(fjz1,tz);
 780
 781             /**************************
 782              * CALCULATE INTERACTIONS *
 783              **************************/
 784
 785             /* REACTION-FIELD ELECTROSTATICS */
 786             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 787             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 788
 789             /* Update potential sum for this i atom from the interaction with this j atom. */
 790             velec            = _mm_andnot_ps(dummy_mask,velec);
 791             velecsum         = _mm_add_ps(velecsum,velec);
 792
 793             fscal            = felec;
 794
 795             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 796
 797             /* Calculate temporary vectorial force */
 798             tx               = _mm_mul_ps(fscal,dx12);
 799             ty               = _mm_mul_ps(fscal,dy12);
 800             tz               = _mm_mul_ps(fscal,dz12);
 801
 802             /* Update vectorial force */
 803             fix1             = _mm_add_ps(fix1,tx);
 804             fiy1             = _mm_add_ps(fiy1,ty);
 805             fiz1             = _mm_add_ps(fiz1,tz);
 806
 807             fjx2             = _mm_add_ps(fjx2,tx);
 808             fjy2             = _mm_add_ps(fjy2,ty);
 809             fjz2             = _mm_add_ps(fjz2,tz);
 810
 811             /**************************
 812              * CALCULATE INTERACTIONS *
 813              **************************/
 814
 815             /* REACTION-FIELD ELECTROSTATICS */
 816             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 817             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 818
 819             /* Update potential sum for this i atom from the interaction with this j atom. */
 820             velec            = _mm_andnot_ps(dummy_mask,velec);
 821             velecsum         = _mm_add_ps(velecsum,velec);
 822
 823             fscal            = felec;
 824
 825             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 826
 827             /* Calculate temporary vectorial force */
 828             tx               = _mm_mul_ps(fscal,dx20);
 829             ty               = _mm_mul_ps(fscal,dy20);
 830             tz               = _mm_mul_ps(fscal,dz20);
 831
 832             /* Update vectorial force */
 833             fix2             = _mm_add_ps(fix2,tx);
 834             fiy2             = _mm_add_ps(fiy2,ty);
 835             fiz2             = _mm_add_ps(fiz2,tz);
 836
 837             fjx0             = _mm_add_ps(fjx0,tx);
 838             fjy0             = _mm_add_ps(fjy0,ty);
 839             fjz0             = _mm_add_ps(fjz0,tz);
 840
 841             /**************************
 842              * CALCULATE INTERACTIONS *
 843              **************************/
 844
 845             /* REACTION-FIELD ELECTROSTATICS */
 846             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 847             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 848
 849             /* Update potential sum for this i atom from the interaction with this j atom. */
 850             velec            = _mm_andnot_ps(dummy_mask,velec);
 851             velecsum         = _mm_add_ps(velecsum,velec);
 852
 853             fscal            = felec;
 854
 855             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 856
 857             /* Calculate temporary vectorial force */
 858             tx               = _mm_mul_ps(fscal,dx21);
 859             ty               = _mm_mul_ps(fscal,dy21);
 860             tz               = _mm_mul_ps(fscal,dz21);
 861
 862             /* Update vectorial force */
 863             fix2             = _mm_add_ps(fix2,tx);
 864             fiy2             = _mm_add_ps(fiy2,ty);
 865             fiz2             = _mm_add_ps(fiz2,tz);
 866
 867             fjx1             = _mm_add_ps(fjx1,tx);
 868             fjy1             = _mm_add_ps(fjy1,ty);
 869             fjz1             = _mm_add_ps(fjz1,tz);
 870
 871             /**************************
 872              * CALCULATE INTERACTIONS *
 873              **************************/
 874
 875             /* REACTION-FIELD ELECTROSTATICS */
 876             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 877             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 878
 879             /* Update potential sum for this i atom from the interaction with this j atom. */
 880             velec            = _mm_andnot_ps(dummy_mask,velec);
 881             velecsum         = _mm_add_ps(velecsum,velec);
 882
 883             fscal            = felec;
 884
 885             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 886
 887             /* Calculate temporary vectorial force */
 888             tx               = _mm_mul_ps(fscal,dx22);
 889             ty               = _mm_mul_ps(fscal,dy22);
 890             tz               = _mm_mul_ps(fscal,dz22);
 891
 892             /* Update vectorial force */
 893             fix2             = _mm_add_ps(fix2,tx);
 894             fiy2             = _mm_add_ps(fiy2,ty);
 895             fiz2             = _mm_add_ps(fiz2,tz);
 896
 897             fjx2             = _mm_add_ps(fjx2,tx);
 898             fjy2             = _mm_add_ps(fjy2,ty);
 899             fjz2             = _mm_add_ps(fjz2,tz);
 900
 901             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 902             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 903             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 904             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 905
 906             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 907                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 908
 909             /* Inner loop uses 288 flops */
 910         }
 911
 912         /* End of innermost loop */
 913
 914         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
 915                                               f+i_coord_offset,fshift+i_shift_offset);
 916
 917         ggid                        = gid[iidx];
 918         /* Update potential energies */
 919         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 920
 921         /* Increment number of inner iterations */
 922         inneriter                  += j_index_end - j_index_start;
 923
 924         /* Outer loop uses 19 flops */
 925     }
 926
 927     /* Increment number of outer iterations */
 928     outeriter        += nri;
 929
 930     /* Update outer/inner flops */
 931
 932     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_VF,outeriter*19 + inneriter*288);
 933 }
 934 /*
 935  * Gromacs nonbonded kernel:   nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse4_1_single
 936  * Electrostatics interaction: ReactionField
 937  * VdW interaction:            None
 938  * Geometry:                   Water3-Water3
 939  * Calculate force/pot:        Force
 940  */
 941 void
 942 nb_kernel_ElecRF_VdwNone_GeomW3W3_F_sse4_1_single
 943                     (t_nblist                    * gmx_restrict       nlist,
 944                      rvec                        * gmx_restrict          xx,
 945                      rvec                        * gmx_restrict          ff,
 946                      struct t_forcerec           * gmx_restrict          fr,
 947                      t_mdatoms                   * gmx_restrict     mdatoms,
 948                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 949                      t_nrnb                      * gmx_restrict        nrnb)
 950 {
 951     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 952      * just 0 for non-waters.
 953      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 954      * jnr indices corresponding to data put in the four positions in the SIMD register.
 955      */
 956     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 957     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 958     int              jnrA,jnrB,jnrC,jnrD;
 959     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 960     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 961     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 962     real             rcutoff_scalar;
 963     real             *shiftvec,*fshift,*x,*f;
 964     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 965     real             scratch[4*DIM];
 966     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 967     int              vdwioffset0;
 968     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 969     int              vdwioffset1;
 970     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
 971     int              vdwioffset2;
 972     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
 973     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 974     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 975     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
 976     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
 977     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
 978     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
 979     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 980     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
 981     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
 982     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
 983     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 984     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 985     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 986     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 987     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 988     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 989     real             *charge;
 990     __m128           dummy_mask,cutoff_mask;
 991     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 992     __m128           one     = _mm_set1_ps(1.0);
 993     __m128           two     = _mm_set1_ps(2.0);
 994     x                = xx[0];
 995     f                = ff[0];
 996
 997     nri              = nlist->nri;
 998     iinr             = nlist->iinr;
 999     jindex           = nlist->jindex;
1000     jjnr             = nlist->jjnr;
1001     shiftidx         = nlist->shift;
1002     gid              = nlist->gid;
1003     shiftvec         = fr->shift_vec[0];
1004     fshift           = fr->fshift[0];
1005     facel            = _mm_set1_ps(fr->ic->epsfac);
1006     charge           = mdatoms->chargeA;
1007     krf              = _mm_set1_ps(fr->ic->k_rf);
1008     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1009     crf              = _mm_set1_ps(fr->ic->c_rf);
1010
1011     /* Setup water-specific parameters */
1012     inr              = nlist->iinr[0];
1013     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1014     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1015     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1016
1017     jq0              = _mm_set1_ps(charge[inr+0]);
1018     jq1              = _mm_set1_ps(charge[inr+1]);
1019     jq2              = _mm_set1_ps(charge[inr+2]);
1020     qq00             = _mm_mul_ps(iq0,jq0);
1021     qq01             = _mm_mul_ps(iq0,jq1);
1022     qq02             = _mm_mul_ps(iq0,jq2);
1023     qq10             = _mm_mul_ps(iq1,jq0);
1024     qq11             = _mm_mul_ps(iq1,jq1);
1025     qq12             = _mm_mul_ps(iq1,jq2);
1026     qq20             = _mm_mul_ps(iq2,jq0);
1027     qq21             = _mm_mul_ps(iq2,jq1);
1028     qq22             = _mm_mul_ps(iq2,jq2);
1029
1030     /* Avoid stupid compiler warnings */
1031     jnrA = jnrB = jnrC = jnrD = 0;
1032     j_coord_offsetA = 0;
1033     j_coord_offsetB = 0;
1034     j_coord_offsetC = 0;
1035     j_coord_offsetD = 0;
1036
1037     outeriter        = 0;
1038     inneriter        = 0;
1039
1040     for(iidx=0;iidx<4*DIM;iidx++)
1041     {
1042         scratch[iidx] = 0.0;
1043     }
1044
1045     /* Start outer loop over neighborlists */
1046     for(iidx=0; iidx<nri; iidx++)
1047     {
1048         /* Load shift vector for this list */
1049         i_shift_offset   = DIM*shiftidx[iidx];
1050
1051         /* Load limits for loop over neighbors */
1052         j_index_start    = jindex[iidx];
1053         j_index_end      = jindex[iidx+1];
1054
1055         /* Get outer coordinate index */
1056         inr              = iinr[iidx];
1057         i_coord_offset   = DIM*inr;
1058
1059         /* Load i particle coords and add shift vector */
1060         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1061                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1062
1063         fix0             = _mm_setzero_ps();
1064         fiy0             = _mm_setzero_ps();
1065         fiz0             = _mm_setzero_ps();
1066         fix1             = _mm_setzero_ps();
1067         fiy1             = _mm_setzero_ps();
1068         fiz1             = _mm_setzero_ps();
1069         fix2             = _mm_setzero_ps();
1070         fiy2             = _mm_setzero_ps();
1071         fiz2             = _mm_setzero_ps();
1072
1073         /* Start inner kernel loop */
1074         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1075         {
1076
1077             /* Get j neighbor index, and coordinate index */
1078             jnrA             = jjnr[jidx];
1079             jnrB             = jjnr[jidx+1];
1080             jnrC             = jjnr[jidx+2];
1081             jnrD             = jjnr[jidx+3];
1082             j_coord_offsetA  = DIM*jnrA;
1083             j_coord_offsetB  = DIM*jnrB;
1084             j_coord_offsetC  = DIM*jnrC;
1085             j_coord_offsetD  = DIM*jnrD;
1086
1087             /* load j atom coordinates */
1088             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1089                                               x+j_coord_offsetC,x+j_coord_offsetD,
1090                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1091
1092             /* Calculate displacement vector */
1093             dx00             = _mm_sub_ps(ix0,jx0);
1094             dy00             = _mm_sub_ps(iy0,jy0);
1095             dz00             = _mm_sub_ps(iz0,jz0);
1096             dx01             = _mm_sub_ps(ix0,jx1);
1097             dy01             = _mm_sub_ps(iy0,jy1);
1098             dz01             = _mm_sub_ps(iz0,jz1);
1099             dx02             = _mm_sub_ps(ix0,jx2);
1100             dy02             = _mm_sub_ps(iy0,jy2);
1101             dz02             = _mm_sub_ps(iz0,jz2);
1102             dx10             = _mm_sub_ps(ix1,jx0);
1103             dy10             = _mm_sub_ps(iy1,jy0);
1104             dz10             = _mm_sub_ps(iz1,jz0);
1105             dx11             = _mm_sub_ps(ix1,jx1);
1106             dy11             = _mm_sub_ps(iy1,jy1);
1107             dz11             = _mm_sub_ps(iz1,jz1);
1108             dx12             = _mm_sub_ps(ix1,jx2);
1109             dy12             = _mm_sub_ps(iy1,jy2);
1110             dz12             = _mm_sub_ps(iz1,jz2);
1111             dx20             = _mm_sub_ps(ix2,jx0);
1112             dy20             = _mm_sub_ps(iy2,jy0);
1113             dz20             = _mm_sub_ps(iz2,jz0);
1114             dx21             = _mm_sub_ps(ix2,jx1);
1115             dy21             = _mm_sub_ps(iy2,jy1);
1116             dz21             = _mm_sub_ps(iz2,jz1);
1117             dx22             = _mm_sub_ps(ix2,jx2);
1118             dy22             = _mm_sub_ps(iy2,jy2);
1119             dz22             = _mm_sub_ps(iz2,jz2);
1120
1121             /* Calculate squared distance and things based on it */
1122             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1123             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1124             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1125             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1126             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1127             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1128             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1129             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1130             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1131
1132             rinv00           = sse41_invsqrt_f(rsq00);
1133             rinv01           = sse41_invsqrt_f(rsq01);
1134             rinv02           = sse41_invsqrt_f(rsq02);
1135             rinv10           = sse41_invsqrt_f(rsq10);
1136             rinv11           = sse41_invsqrt_f(rsq11);
1137             rinv12           = sse41_invsqrt_f(rsq12);
1138             rinv20           = sse41_invsqrt_f(rsq20);
1139             rinv21           = sse41_invsqrt_f(rsq21);
1140             rinv22           = sse41_invsqrt_f(rsq22);
1141
1142             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1143             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1144             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1145             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1146             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1147             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1148             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1149             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1150             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1151
1152             fjx0             = _mm_setzero_ps();
1153             fjy0             = _mm_setzero_ps();
1154             fjz0             = _mm_setzero_ps();
1155             fjx1             = _mm_setzero_ps();
1156             fjy1             = _mm_setzero_ps();
1157             fjz1             = _mm_setzero_ps();
1158             fjx2             = _mm_setzero_ps();
1159             fjy2             = _mm_setzero_ps();
1160             fjz2             = _mm_setzero_ps();
1161
1162             /**************************
1163              * CALCULATE INTERACTIONS *
1164              **************************/
1165
1166             /* REACTION-FIELD ELECTROSTATICS */
1167             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1168
1169             fscal            = felec;
1170
1171             /* Calculate temporary vectorial force */
1172             tx               = _mm_mul_ps(fscal,dx00);
1173             ty               = _mm_mul_ps(fscal,dy00);
1174             tz               = _mm_mul_ps(fscal,dz00);
1175
1176             /* Update vectorial force */
1177             fix0             = _mm_add_ps(fix0,tx);
1178             fiy0             = _mm_add_ps(fiy0,ty);
1179             fiz0             = _mm_add_ps(fiz0,tz);
1180
1181             fjx0             = _mm_add_ps(fjx0,tx);
1182             fjy0             = _mm_add_ps(fjy0,ty);
1183             fjz0             = _mm_add_ps(fjz0,tz);
1184
1185             /**************************
1186              * CALCULATE INTERACTIONS *
1187              **************************/
1188
1189             /* REACTION-FIELD ELECTROSTATICS */
1190             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1191
1192             fscal            = felec;
1193
1194             /* Calculate temporary vectorial force */
1195             tx               = _mm_mul_ps(fscal,dx01);
1196             ty               = _mm_mul_ps(fscal,dy01);
1197             tz               = _mm_mul_ps(fscal,dz01);
1198
1199             /* Update vectorial force */
1200             fix0             = _mm_add_ps(fix0,tx);
1201             fiy0             = _mm_add_ps(fiy0,ty);
1202             fiz0             = _mm_add_ps(fiz0,tz);
1203
1204             fjx1             = _mm_add_ps(fjx1,tx);
1205             fjy1             = _mm_add_ps(fjy1,ty);
1206             fjz1             = _mm_add_ps(fjz1,tz);
1207
1208             /**************************
1209              * CALCULATE INTERACTIONS *
1210              **************************/
1211
1212             /* REACTION-FIELD ELECTROSTATICS */
1213             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1214
1215             fscal            = felec;
1216
1217             /* Calculate temporary vectorial force */
1218             tx               = _mm_mul_ps(fscal,dx02);
1219             ty               = _mm_mul_ps(fscal,dy02);
1220             tz               = _mm_mul_ps(fscal,dz02);
1221
1222             /* Update vectorial force */
1223             fix0             = _mm_add_ps(fix0,tx);
1224             fiy0             = _mm_add_ps(fiy0,ty);
1225             fiz0             = _mm_add_ps(fiz0,tz);
1226
1227             fjx2             = _mm_add_ps(fjx2,tx);
1228             fjy2             = _mm_add_ps(fjy2,ty);
1229             fjz2             = _mm_add_ps(fjz2,tz);
1230
1231             /**************************
1232              * CALCULATE INTERACTIONS *
1233              **************************/
1234
1235             /* REACTION-FIELD ELECTROSTATICS */
1236             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1237
1238             fscal            = felec;
1239
1240             /* Calculate temporary vectorial force */
1241             tx               = _mm_mul_ps(fscal,dx10);
1242             ty               = _mm_mul_ps(fscal,dy10);
1243             tz               = _mm_mul_ps(fscal,dz10);
1244
1245             /* Update vectorial force */
1246             fix1             = _mm_add_ps(fix1,tx);
1247             fiy1             = _mm_add_ps(fiy1,ty);
1248             fiz1             = _mm_add_ps(fiz1,tz);
1249
1250             fjx0             = _mm_add_ps(fjx0,tx);
1251             fjy0             = _mm_add_ps(fjy0,ty);
1252             fjz0             = _mm_add_ps(fjz0,tz);
1253
1254             /**************************
1255              * CALCULATE INTERACTIONS *
1256              **************************/
1257
1258             /* REACTION-FIELD ELECTROSTATICS */
1259             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1260
1261             fscal            = felec;
1262
1263             /* Calculate temporary vectorial force */
1264             tx               = _mm_mul_ps(fscal,dx11);
1265             ty               = _mm_mul_ps(fscal,dy11);
1266             tz               = _mm_mul_ps(fscal,dz11);
1267
1268             /* Update vectorial force */
1269             fix1             = _mm_add_ps(fix1,tx);
1270             fiy1             = _mm_add_ps(fiy1,ty);
1271             fiz1             = _mm_add_ps(fiz1,tz);
1272
1273             fjx1             = _mm_add_ps(fjx1,tx);
1274             fjy1             = _mm_add_ps(fjy1,ty);
1275             fjz1             = _mm_add_ps(fjz1,tz);
1276
1277             /**************************
1278              * CALCULATE INTERACTIONS *
1279              **************************/
1280
1281             /* REACTION-FIELD ELECTROSTATICS */
1282             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1283
1284             fscal            = felec;
1285
1286             /* Calculate temporary vectorial force */
1287             tx               = _mm_mul_ps(fscal,dx12);
1288             ty               = _mm_mul_ps(fscal,dy12);
1289             tz               = _mm_mul_ps(fscal,dz12);
1290
1291             /* Update vectorial force */
1292             fix1             = _mm_add_ps(fix1,tx);
1293             fiy1             = _mm_add_ps(fiy1,ty);
1294             fiz1             = _mm_add_ps(fiz1,tz);
1295
1296             fjx2             = _mm_add_ps(fjx2,tx);
1297             fjy2             = _mm_add_ps(fjy2,ty);
1298             fjz2             = _mm_add_ps(fjz2,tz);
1299
1300             /**************************
1301              * CALCULATE INTERACTIONS *
1302              **************************/
1303
1304             /* REACTION-FIELD ELECTROSTATICS */
1305             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1306
1307             fscal            = felec;
1308
1309             /* Calculate temporary vectorial force */
1310             tx               = _mm_mul_ps(fscal,dx20);
1311             ty               = _mm_mul_ps(fscal,dy20);
1312             tz               = _mm_mul_ps(fscal,dz20);
1313
1314             /* Update vectorial force */
1315             fix2             = _mm_add_ps(fix2,tx);
1316             fiy2             = _mm_add_ps(fiy2,ty);
1317             fiz2             = _mm_add_ps(fiz2,tz);
1318
1319             fjx0             = _mm_add_ps(fjx0,tx);
1320             fjy0             = _mm_add_ps(fjy0,ty);
1321             fjz0             = _mm_add_ps(fjz0,tz);
1322
1323             /**************************
1324              * CALCULATE INTERACTIONS *
1325              **************************/
1326
1327             /* REACTION-FIELD ELECTROSTATICS */
1328             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1329
1330             fscal            = felec;
1331
1332             /* Calculate temporary vectorial force */
1333             tx               = _mm_mul_ps(fscal,dx21);
1334             ty               = _mm_mul_ps(fscal,dy21);
1335             tz               = _mm_mul_ps(fscal,dz21);
1336
1337             /* Update vectorial force */
1338             fix2             = _mm_add_ps(fix2,tx);
1339             fiy2             = _mm_add_ps(fiy2,ty);
1340             fiz2             = _mm_add_ps(fiz2,tz);
1341
1342             fjx1             = _mm_add_ps(fjx1,tx);
1343             fjy1             = _mm_add_ps(fjy1,ty);
1344             fjz1             = _mm_add_ps(fjz1,tz);
1345
1346             /**************************
1347              * CALCULATE INTERACTIONS *
1348              **************************/
1349
1350             /* REACTION-FIELD ELECTROSTATICS */
1351             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1352
1353             fscal            = felec;
1354
1355             /* Calculate temporary vectorial force */
1356             tx               = _mm_mul_ps(fscal,dx22);
1357             ty               = _mm_mul_ps(fscal,dy22);
1358             tz               = _mm_mul_ps(fscal,dz22);
1359
1360             /* Update vectorial force */
1361             fix2             = _mm_add_ps(fix2,tx);
1362             fiy2             = _mm_add_ps(fiy2,ty);
1363             fiz2             = _mm_add_ps(fiz2,tz);
1364
1365             fjx2             = _mm_add_ps(fjx2,tx);
1366             fjy2             = _mm_add_ps(fjy2,ty);
1367             fjz2             = _mm_add_ps(fjz2,tz);
1368
1369             fjptrA             = f+j_coord_offsetA;
1370             fjptrB             = f+j_coord_offsetB;
1371             fjptrC             = f+j_coord_offsetC;
1372             fjptrD             = f+j_coord_offsetD;
1373
1374             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1375                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1376
1377             /* Inner loop uses 243 flops */
1378         }
1379
1380         if(jidx<j_index_end)
1381         {
1382
1383             /* Get j neighbor index, and coordinate index */
1384             jnrlistA         = jjnr[jidx];
1385             jnrlistB         = jjnr[jidx+1];
1386             jnrlistC         = jjnr[jidx+2];
1387             jnrlistD         = jjnr[jidx+3];
1388             /* Sign of each element will be negative for non-real atoms.
1389              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1390              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1391              */
1392             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1393             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1394             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1395             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1396             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1397             j_coord_offsetA  = DIM*jnrA;
1398             j_coord_offsetB  = DIM*jnrB;
1399             j_coord_offsetC  = DIM*jnrC;
1400             j_coord_offsetD  = DIM*jnrD;
1401
1402             /* load j atom coordinates */
1403             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1404                                               x+j_coord_offsetC,x+j_coord_offsetD,
1405                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1406
1407             /* Calculate displacement vector */
1408             dx00             = _mm_sub_ps(ix0,jx0);
1409             dy00             = _mm_sub_ps(iy0,jy0);
1410             dz00             = _mm_sub_ps(iz0,jz0);
1411             dx01             = _mm_sub_ps(ix0,jx1);
1412             dy01             = _mm_sub_ps(iy0,jy1);
1413             dz01             = _mm_sub_ps(iz0,jz1);
1414             dx02             = _mm_sub_ps(ix0,jx2);
1415             dy02             = _mm_sub_ps(iy0,jy2);
1416             dz02             = _mm_sub_ps(iz0,jz2);
1417             dx10             = _mm_sub_ps(ix1,jx0);
1418             dy10             = _mm_sub_ps(iy1,jy0);
1419             dz10             = _mm_sub_ps(iz1,jz0);
1420             dx11             = _mm_sub_ps(ix1,jx1);
1421             dy11             = _mm_sub_ps(iy1,jy1);
1422             dz11             = _mm_sub_ps(iz1,jz1);
1423             dx12             = _mm_sub_ps(ix1,jx2);
1424             dy12             = _mm_sub_ps(iy1,jy2);
1425             dz12             = _mm_sub_ps(iz1,jz2);
1426             dx20             = _mm_sub_ps(ix2,jx0);
1427             dy20             = _mm_sub_ps(iy2,jy0);
1428             dz20             = _mm_sub_ps(iz2,jz0);
1429             dx21             = _mm_sub_ps(ix2,jx1);
1430             dy21             = _mm_sub_ps(iy2,jy1);
1431             dz21             = _mm_sub_ps(iz2,jz1);
1432             dx22             = _mm_sub_ps(ix2,jx2);
1433             dy22             = _mm_sub_ps(iy2,jy2);
1434             dz22             = _mm_sub_ps(iz2,jz2);
1435
1436             /* Calculate squared distance and things based on it */
1437             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1438             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1439             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1440             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1441             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1442             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1443             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1444             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1445             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1446
1447             rinv00           = sse41_invsqrt_f(rsq00);
1448             rinv01           = sse41_invsqrt_f(rsq01);
1449             rinv02           = sse41_invsqrt_f(rsq02);
1450             rinv10           = sse41_invsqrt_f(rsq10);
1451             rinv11           = sse41_invsqrt_f(rsq11);
1452             rinv12           = sse41_invsqrt_f(rsq12);
1453             rinv20           = sse41_invsqrt_f(rsq20);
1454             rinv21           = sse41_invsqrt_f(rsq21);
1455             rinv22           = sse41_invsqrt_f(rsq22);
1456
1457             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1458             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1459             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1460             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1461             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1462             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1463             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1464             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1465             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1466
1467             fjx0             = _mm_setzero_ps();
1468             fjy0             = _mm_setzero_ps();
1469             fjz0             = _mm_setzero_ps();
1470             fjx1             = _mm_setzero_ps();
1471             fjy1             = _mm_setzero_ps();
1472             fjz1             = _mm_setzero_ps();
1473             fjx2             = _mm_setzero_ps();
1474             fjy2             = _mm_setzero_ps();
1475             fjz2             = _mm_setzero_ps();
1476
1477             /**************************
1478              * CALCULATE INTERACTIONS *
1479              **************************/
1480
1481             /* REACTION-FIELD ELECTROSTATICS */
1482             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1483
1484             fscal            = felec;
1485
1486             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1487
1488             /* Calculate temporary vectorial force */
1489             tx               = _mm_mul_ps(fscal,dx00);
1490             ty               = _mm_mul_ps(fscal,dy00);
1491             tz               = _mm_mul_ps(fscal,dz00);
1492
1493             /* Update vectorial force */
1494             fix0             = _mm_add_ps(fix0,tx);
1495             fiy0             = _mm_add_ps(fiy0,ty);
1496             fiz0             = _mm_add_ps(fiz0,tz);
1497
1498             fjx0             = _mm_add_ps(fjx0,tx);
1499             fjy0             = _mm_add_ps(fjy0,ty);
1500             fjz0             = _mm_add_ps(fjz0,tz);
1501
1502             /**************************
1503              * CALCULATE INTERACTIONS *
1504              **************************/
1505
1506             /* REACTION-FIELD ELECTROSTATICS */
1507             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1508
1509             fscal            = felec;
1510
1511             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1512
1513             /* Calculate temporary vectorial force */
1514             tx               = _mm_mul_ps(fscal,dx01);
1515             ty               = _mm_mul_ps(fscal,dy01);
1516             tz               = _mm_mul_ps(fscal,dz01);
1517
1518             /* Update vectorial force */
1519             fix0             = _mm_add_ps(fix0,tx);
1520             fiy0             = _mm_add_ps(fiy0,ty);
1521             fiz0             = _mm_add_ps(fiz0,tz);
1522
1523             fjx1             = _mm_add_ps(fjx1,tx);
1524             fjy1             = _mm_add_ps(fjy1,ty);
1525             fjz1             = _mm_add_ps(fjz1,tz);
1526
1527             /**************************
1528              * CALCULATE INTERACTIONS *
1529              **************************/
1530
1531             /* REACTION-FIELD ELECTROSTATICS */
1532             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1533
1534             fscal            = felec;
1535
1536             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1537
1538             /* Calculate temporary vectorial force */
1539             tx               = _mm_mul_ps(fscal,dx02);
1540             ty               = _mm_mul_ps(fscal,dy02);
1541             tz               = _mm_mul_ps(fscal,dz02);
1542
1543             /* Update vectorial force */
1544             fix0             = _mm_add_ps(fix0,tx);
1545             fiy0             = _mm_add_ps(fiy0,ty);
1546             fiz0             = _mm_add_ps(fiz0,tz);
1547
1548             fjx2             = _mm_add_ps(fjx2,tx);
1549             fjy2             = _mm_add_ps(fjy2,ty);
1550             fjz2             = _mm_add_ps(fjz2,tz);
1551
1552             /**************************
1553              * CALCULATE INTERACTIONS *
1554              **************************/
1555
1556             /* REACTION-FIELD ELECTROSTATICS */
1557             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1558
1559             fscal            = felec;
1560
1561             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1562
1563             /* Calculate temporary vectorial force */
1564             tx               = _mm_mul_ps(fscal,dx10);
1565             ty               = _mm_mul_ps(fscal,dy10);
1566             tz               = _mm_mul_ps(fscal,dz10);
1567
1568             /* Update vectorial force */
1569             fix1             = _mm_add_ps(fix1,tx);
1570             fiy1             = _mm_add_ps(fiy1,ty);
1571             fiz1             = _mm_add_ps(fiz1,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              * CALCULATE INTERACTIONS *
1579              **************************/
1580
1581             /* REACTION-FIELD ELECTROSTATICS */
1582             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1583
1584             fscal            = felec;
1585
1586             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1587
1588             /* Calculate temporary vectorial force */
1589             tx               = _mm_mul_ps(fscal,dx11);
1590             ty               = _mm_mul_ps(fscal,dy11);
1591             tz               = _mm_mul_ps(fscal,dz11);
1592
1593             /* Update vectorial force */
1594             fix1             = _mm_add_ps(fix1,tx);
1595             fiy1             = _mm_add_ps(fiy1,ty);
1596             fiz1             = _mm_add_ps(fiz1,tz);
1597
1598             fjx1             = _mm_add_ps(fjx1,tx);
1599             fjy1             = _mm_add_ps(fjy1,ty);
1600             fjz1             = _mm_add_ps(fjz1,tz);
1601
1602             /**************************
1603              * CALCULATE INTERACTIONS *
1604              **************************/
1605
1606             /* REACTION-FIELD ELECTROSTATICS */
1607             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1608
1609             fscal            = felec;
1610
1611             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1612
1613             /* Calculate temporary vectorial force */
1614             tx               = _mm_mul_ps(fscal,dx12);
1615             ty               = _mm_mul_ps(fscal,dy12);
1616             tz               = _mm_mul_ps(fscal,dz12);
1617
1618             /* Update vectorial force */
1619             fix1             = _mm_add_ps(fix1,tx);
1620             fiy1             = _mm_add_ps(fiy1,ty);
1621             fiz1             = _mm_add_ps(fiz1,tz);
1622
1623             fjx2             = _mm_add_ps(fjx2,tx);
1624             fjy2             = _mm_add_ps(fjy2,ty);
1625             fjz2             = _mm_add_ps(fjz2,tz);
1626
1627             /**************************
1628              * CALCULATE INTERACTIONS *
1629              **************************/
1630
1631             /* REACTION-FIELD ELECTROSTATICS */
1632             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1633
1634             fscal            = felec;
1635
1636             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1637
1638             /* Calculate temporary vectorial force */
1639             tx               = _mm_mul_ps(fscal,dx20);
1640             ty               = _mm_mul_ps(fscal,dy20);
1641             tz               = _mm_mul_ps(fscal,dz20);
1642
1643             /* Update vectorial force */
1644             fix2             = _mm_add_ps(fix2,tx);
1645             fiy2             = _mm_add_ps(fiy2,ty);
1646             fiz2             = _mm_add_ps(fiz2,tz);
1647
1648             fjx0             = _mm_add_ps(fjx0,tx);
1649             fjy0             = _mm_add_ps(fjy0,ty);
1650             fjz0             = _mm_add_ps(fjz0,tz);
1651
1652             /**************************
1653              * CALCULATE INTERACTIONS *
1654              **************************/
1655
1656             /* REACTION-FIELD ELECTROSTATICS */
1657             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1658
1659             fscal            = felec;
1660
1661             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1662
1663             /* Calculate temporary vectorial force */
1664             tx               = _mm_mul_ps(fscal,dx21);
1665             ty               = _mm_mul_ps(fscal,dy21);
1666             tz               = _mm_mul_ps(fscal,dz21);
1667
1668             /* Update vectorial force */
1669             fix2             = _mm_add_ps(fix2,tx);
1670             fiy2             = _mm_add_ps(fiy2,ty);
1671             fiz2             = _mm_add_ps(fiz2,tz);
1672
1673             fjx1             = _mm_add_ps(fjx1,tx);
1674             fjy1             = _mm_add_ps(fjy1,ty);
1675             fjz1             = _mm_add_ps(fjz1,tz);
1676
1677             /**************************
1678              * CALCULATE INTERACTIONS *
1679              **************************/
1680
1681             /* REACTION-FIELD ELECTROSTATICS */
1682             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1683
1684             fscal            = felec;
1685
1686             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1687
1688             /* Calculate temporary vectorial force */
1689             tx               = _mm_mul_ps(fscal,dx22);
1690             ty               = _mm_mul_ps(fscal,dy22);
1691             tz               = _mm_mul_ps(fscal,dz22);
1692
1693             /* Update vectorial force */
1694             fix2             = _mm_add_ps(fix2,tx);
1695             fiy2             = _mm_add_ps(fiy2,ty);
1696             fiz2             = _mm_add_ps(fiz2,tz);
1697
1698             fjx2             = _mm_add_ps(fjx2,tx);
1699             fjy2             = _mm_add_ps(fjy2,ty);
1700             fjz2             = _mm_add_ps(fjz2,tz);
1701
1702             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1703             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1704             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1705             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1706
1707             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1708                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1709
1710             /* Inner loop uses 243 flops */
1711         }
1712
1713         /* End of innermost loop */
1714
1715         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1716                                               f+i_coord_offset,fshift+i_shift_offset);
1717
1718         /* Increment number of inner iterations */
1719         inneriter                  += j_index_end - j_index_start;
1720
1721         /* Outer loop uses 18 flops */
1722     }
1723
1724     /* Increment number of outer iterations */
1725     outeriter        += nri;
1726
1727     /* Update outer/inner flops */
1728
1729     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_W3W3_F,outeriter*18 + inneriter*243);
1730 }