src/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_sse2_single.c

   1 /*
   2  * Note: this file was generated by the Gromacs sse2_single kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 #include "gmx_math_x86_sse2_single.h"
  34 #include "kernelutil_x86_sse2_single.h"
  35
  36 /*
  37  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_single
  38  * Electrostatics interaction: ReactionField
  39  * VdW interaction:            LennardJones
  40  * Geometry:                   Water4-Water4
  41  * Calculate force/pot:        PotentialAndForce
  42  */
  43 void
  44 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_VF_sse2_single
  45                     (t_nblist * gmx_restrict                nlist,
  46                      rvec * gmx_restrict                    xx,
  47                      rvec * gmx_restrict                    ff,
  48                      t_forcerec * gmx_restrict              fr,
  49                      t_mdatoms * gmx_restrict               mdatoms,
  50                      nb_kernel_data_t * gmx_restrict        kernel_data,
  51                      t_nrnb * gmx_restrict                  nrnb)
  52 {
  53     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  54      * just 0 for non-waters.
  55      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  56      * jnr indices corresponding to data put in the four positions in the SIMD register.
  57      */
  58     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  59     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  60     int              jnrA,jnrB,jnrC,jnrD;
  61     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  62     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  63     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  64     real             rcutoff_scalar;
  65     real             *shiftvec,*fshift,*x,*f;
  66     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  67     real             scratch[4*DIM];
  68     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  69     int              vdwioffset0;
  70     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  71     int              vdwioffset1;
  72     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  73     int              vdwioffset2;
  74     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  75     int              vdwioffset3;
  76     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  77     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  78     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  79     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  80     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  81     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  82     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  83     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
  84     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
  85     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  86     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
  87     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
  88     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
  89     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
  90     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
  91     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
  92     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
  93     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
  94     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
  95     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  96     real             *charge;
  97     int              nvdwtype;
  98     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
  99     int              *vdwtype;
 100     real             *vdwparam;
 101     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 102     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 103     __m128           dummy_mask,cutoff_mask;
 104     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 105     __m128           one     = _mm_set1_ps(1.0);
 106     __m128           two     = _mm_set1_ps(2.0);
 107     x                = xx[0];
 108     f                = ff[0];
 109
 110     nri              = nlist->nri;
 111     iinr             = nlist->iinr;
 112     jindex           = nlist->jindex;
 113     jjnr             = nlist->jjnr;
 114     shiftidx         = nlist->shift;
 115     gid              = nlist->gid;
 116     shiftvec         = fr->shift_vec[0];
 117     fshift           = fr->fshift[0];
 118     facel            = _mm_set1_ps(fr->epsfac);
 119     charge           = mdatoms->chargeA;
 120     krf              = _mm_set1_ps(fr->ic->k_rf);
 121     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 122     crf              = _mm_set1_ps(fr->ic->c_rf);
 123     nvdwtype         = fr->ntype;
 124     vdwparam         = fr->nbfp;
 125     vdwtype          = mdatoms->typeA;
 126
 127     /* Setup water-specific parameters */
 128     inr              = nlist->iinr[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     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 132     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 133
 134     jq1              = _mm_set1_ps(charge[inr+1]);
 135     jq2              = _mm_set1_ps(charge[inr+2]);
 136     jq3              = _mm_set1_ps(charge[inr+3]);
 137     vdwjidx0A        = 2*vdwtype[inr+0];
 138     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 139     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 140     qq11             = _mm_mul_ps(iq1,jq1);
 141     qq12             = _mm_mul_ps(iq1,jq2);
 142     qq13             = _mm_mul_ps(iq1,jq3);
 143     qq21             = _mm_mul_ps(iq2,jq1);
 144     qq22             = _mm_mul_ps(iq2,jq2);
 145     qq23             = _mm_mul_ps(iq2,jq3);
 146     qq31             = _mm_mul_ps(iq3,jq1);
 147     qq32             = _mm_mul_ps(iq3,jq2);
 148     qq33             = _mm_mul_ps(iq3,jq3);
 149
 150     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 151     rcutoff_scalar   = fr->rcoulomb;
 152     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 153     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 154
 155     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
 156     rvdw             = _mm_set1_ps(fr->rvdw);
 157
 158     /* Avoid stupid compiler warnings */
 159     jnrA = jnrB = jnrC = jnrD = 0;
 160     j_coord_offsetA = 0;
 161     j_coord_offsetB = 0;
 162     j_coord_offsetC = 0;
 163     j_coord_offsetD = 0;
 164
 165     outeriter        = 0;
 166     inneriter        = 0;
 167
 168     for(iidx=0;iidx<4*DIM;iidx++)
 169     {
 170         scratch[iidx] = 0.0;
 171     }
 172
 173     /* Start outer loop over neighborlists */
 174     for(iidx=0; iidx<nri; iidx++)
 175     {
 176         /* Load shift vector for this list */
 177         i_shift_offset   = DIM*shiftidx[iidx];
 178
 179         /* Load limits for loop over neighbors */
 180         j_index_start    = jindex[iidx];
 181         j_index_end      = jindex[iidx+1];
 182
 183         /* Get outer coordinate index */
 184         inr              = iinr[iidx];
 185         i_coord_offset   = DIM*inr;
 186
 187         /* Load i particle coords and add shift vector */
 188         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 189                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 190
 191         fix0             = _mm_setzero_ps();
 192         fiy0             = _mm_setzero_ps();
 193         fiz0             = _mm_setzero_ps();
 194         fix1             = _mm_setzero_ps();
 195         fiy1             = _mm_setzero_ps();
 196         fiz1             = _mm_setzero_ps();
 197         fix2             = _mm_setzero_ps();
 198         fiy2             = _mm_setzero_ps();
 199         fiz2             = _mm_setzero_ps();
 200         fix3             = _mm_setzero_ps();
 201         fiy3             = _mm_setzero_ps();
 202         fiz3             = _mm_setzero_ps();
 203
 204         /* Reset potential sums */
 205         velecsum         = _mm_setzero_ps();
 206         vvdwsum          = _mm_setzero_ps();
 207
 208         /* Start inner kernel loop */
 209         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 210         {
 211
 212             /* Get j neighbor index, and coordinate index */
 213             jnrA             = jjnr[jidx];
 214             jnrB             = jjnr[jidx+1];
 215             jnrC             = jjnr[jidx+2];
 216             jnrD             = jjnr[jidx+3];
 217             j_coord_offsetA  = DIM*jnrA;
 218             j_coord_offsetB  = DIM*jnrB;
 219             j_coord_offsetC  = DIM*jnrC;
 220             j_coord_offsetD  = DIM*jnrD;
 221
 222             /* load j atom coordinates */
 223             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 224                                               x+j_coord_offsetC,x+j_coord_offsetD,
 225                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 226                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 227
 228             /* Calculate displacement vector */
 229             dx00             = _mm_sub_ps(ix0,jx0);
 230             dy00             = _mm_sub_ps(iy0,jy0);
 231             dz00             = _mm_sub_ps(iz0,jz0);
 232             dx11             = _mm_sub_ps(ix1,jx1);
 233             dy11             = _mm_sub_ps(iy1,jy1);
 234             dz11             = _mm_sub_ps(iz1,jz1);
 235             dx12             = _mm_sub_ps(ix1,jx2);
 236             dy12             = _mm_sub_ps(iy1,jy2);
 237             dz12             = _mm_sub_ps(iz1,jz2);
 238             dx13             = _mm_sub_ps(ix1,jx3);
 239             dy13             = _mm_sub_ps(iy1,jy3);
 240             dz13             = _mm_sub_ps(iz1,jz3);
 241             dx21             = _mm_sub_ps(ix2,jx1);
 242             dy21             = _mm_sub_ps(iy2,jy1);
 243             dz21             = _mm_sub_ps(iz2,jz1);
 244             dx22             = _mm_sub_ps(ix2,jx2);
 245             dy22             = _mm_sub_ps(iy2,jy2);
 246             dz22             = _mm_sub_ps(iz2,jz2);
 247             dx23             = _mm_sub_ps(ix2,jx3);
 248             dy23             = _mm_sub_ps(iy2,jy3);
 249             dz23             = _mm_sub_ps(iz2,jz3);
 250             dx31             = _mm_sub_ps(ix3,jx1);
 251             dy31             = _mm_sub_ps(iy3,jy1);
 252             dz31             = _mm_sub_ps(iz3,jz1);
 253             dx32             = _mm_sub_ps(ix3,jx2);
 254             dy32             = _mm_sub_ps(iy3,jy2);
 255             dz32             = _mm_sub_ps(iz3,jz2);
 256             dx33             = _mm_sub_ps(ix3,jx3);
 257             dy33             = _mm_sub_ps(iy3,jy3);
 258             dz33             = _mm_sub_ps(iz3,jz3);
 259
 260             /* Calculate squared distance and things based on it */
 261             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 262             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 263             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 264             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 265             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 266             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 267             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 268             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 269             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 270             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 271
 272             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 273             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 274             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 275             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 276             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 277             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 278             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 279             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 280             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 281
 282             rinvsq00         = gmx_mm_inv_ps(rsq00);
 283             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 284             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 285             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 286             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 287             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 288             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 289             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 290             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 291             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 292
 293             fjx0             = _mm_setzero_ps();
 294             fjy0             = _mm_setzero_ps();
 295             fjz0             = _mm_setzero_ps();
 296             fjx1             = _mm_setzero_ps();
 297             fjy1             = _mm_setzero_ps();
 298             fjz1             = _mm_setzero_ps();
 299             fjx2             = _mm_setzero_ps();
 300             fjy2             = _mm_setzero_ps();
 301             fjz2             = _mm_setzero_ps();
 302             fjx3             = _mm_setzero_ps();
 303             fjy3             = _mm_setzero_ps();
 304             fjz3             = _mm_setzero_ps();
 305
 306             /**************************
 307              * CALCULATE INTERACTIONS *
 308              **************************/
 309
 310             if (gmx_mm_any_lt(rsq00,rcutoff2))
 311             {
 312
 313             /* LENNARD-JONES DISPERSION/REPULSION */
 314
 315             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 316             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 317             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 318             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 319                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 320             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 321
 322             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 323
 324             /* Update potential sum for this i atom from the interaction with this j atom. */
 325             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 326             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 327
 328             fscal            = fvdw;
 329
 330             fscal            = _mm_and_ps(fscal,cutoff_mask);
 331
 332             /* Calculate temporary vectorial force */
 333             tx               = _mm_mul_ps(fscal,dx00);
 334             ty               = _mm_mul_ps(fscal,dy00);
 335             tz               = _mm_mul_ps(fscal,dz00);
 336
 337             /* Update vectorial force */
 338             fix0             = _mm_add_ps(fix0,tx);
 339             fiy0             = _mm_add_ps(fiy0,ty);
 340             fiz0             = _mm_add_ps(fiz0,tz);
 341
 342             fjx0             = _mm_add_ps(fjx0,tx);
 343             fjy0             = _mm_add_ps(fjy0,ty);
 344             fjz0             = _mm_add_ps(fjz0,tz);
 345
 346             }
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             if (gmx_mm_any_lt(rsq11,rcutoff2))
 353             {
 354
 355             /* REACTION-FIELD ELECTROSTATICS */
 356             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 357             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 358
 359             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 360
 361             /* Update potential sum for this i atom from the interaction with this j atom. */
 362             velec            = _mm_and_ps(velec,cutoff_mask);
 363             velecsum         = _mm_add_ps(velecsum,velec);
 364
 365             fscal            = felec;
 366
 367             fscal            = _mm_and_ps(fscal,cutoff_mask);
 368
 369             /* Calculate temporary vectorial force */
 370             tx               = _mm_mul_ps(fscal,dx11);
 371             ty               = _mm_mul_ps(fscal,dy11);
 372             tz               = _mm_mul_ps(fscal,dz11);
 373
 374             /* Update vectorial force */
 375             fix1             = _mm_add_ps(fix1,tx);
 376             fiy1             = _mm_add_ps(fiy1,ty);
 377             fiz1             = _mm_add_ps(fiz1,tz);
 378
 379             fjx1             = _mm_add_ps(fjx1,tx);
 380             fjy1             = _mm_add_ps(fjy1,ty);
 381             fjz1             = _mm_add_ps(fjz1,tz);
 382
 383             }
 384
 385             /**************************
 386              * CALCULATE INTERACTIONS *
 387              **************************/
 388
 389             if (gmx_mm_any_lt(rsq12,rcutoff2))
 390             {
 391
 392             /* REACTION-FIELD ELECTROSTATICS */
 393             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 394             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 395
 396             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 397
 398             /* Update potential sum for this i atom from the interaction with this j atom. */
 399             velec            = _mm_and_ps(velec,cutoff_mask);
 400             velecsum         = _mm_add_ps(velecsum,velec);
 401
 402             fscal            = felec;
 403
 404             fscal            = _mm_and_ps(fscal,cutoff_mask);
 405
 406             /* Calculate temporary vectorial force */
 407             tx               = _mm_mul_ps(fscal,dx12);
 408             ty               = _mm_mul_ps(fscal,dy12);
 409             tz               = _mm_mul_ps(fscal,dz12);
 410
 411             /* Update vectorial force */
 412             fix1             = _mm_add_ps(fix1,tx);
 413             fiy1             = _mm_add_ps(fiy1,ty);
 414             fiz1             = _mm_add_ps(fiz1,tz);
 415
 416             fjx2             = _mm_add_ps(fjx2,tx);
 417             fjy2             = _mm_add_ps(fjy2,ty);
 418             fjz2             = _mm_add_ps(fjz2,tz);
 419
 420             }
 421
 422             /**************************
 423              * CALCULATE INTERACTIONS *
 424              **************************/
 425
 426             if (gmx_mm_any_lt(rsq13,rcutoff2))
 427             {
 428
 429             /* REACTION-FIELD ELECTROSTATICS */
 430             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 431             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 432
 433             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 434
 435             /* Update potential sum for this i atom from the interaction with this j atom. */
 436             velec            = _mm_and_ps(velec,cutoff_mask);
 437             velecsum         = _mm_add_ps(velecsum,velec);
 438
 439             fscal            = felec;
 440
 441             fscal            = _mm_and_ps(fscal,cutoff_mask);
 442
 443             /* Calculate temporary vectorial force */
 444             tx               = _mm_mul_ps(fscal,dx13);
 445             ty               = _mm_mul_ps(fscal,dy13);
 446             tz               = _mm_mul_ps(fscal,dz13);
 447
 448             /* Update vectorial force */
 449             fix1             = _mm_add_ps(fix1,tx);
 450             fiy1             = _mm_add_ps(fiy1,ty);
 451             fiz1             = _mm_add_ps(fiz1,tz);
 452
 453             fjx3             = _mm_add_ps(fjx3,tx);
 454             fjy3             = _mm_add_ps(fjy3,ty);
 455             fjz3             = _mm_add_ps(fjz3,tz);
 456
 457             }
 458
 459             /**************************
 460              * CALCULATE INTERACTIONS *
 461              **************************/
 462
 463             if (gmx_mm_any_lt(rsq21,rcutoff2))
 464             {
 465
 466             /* REACTION-FIELD ELECTROSTATICS */
 467             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 468             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 469
 470             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 471
 472             /* Update potential sum for this i atom from the interaction with this j atom. */
 473             velec            = _mm_and_ps(velec,cutoff_mask);
 474             velecsum         = _mm_add_ps(velecsum,velec);
 475
 476             fscal            = felec;
 477
 478             fscal            = _mm_and_ps(fscal,cutoff_mask);
 479
 480             /* Calculate temporary vectorial force */
 481             tx               = _mm_mul_ps(fscal,dx21);
 482             ty               = _mm_mul_ps(fscal,dy21);
 483             tz               = _mm_mul_ps(fscal,dz21);
 484
 485             /* Update vectorial force */
 486             fix2             = _mm_add_ps(fix2,tx);
 487             fiy2             = _mm_add_ps(fiy2,ty);
 488             fiz2             = _mm_add_ps(fiz2,tz);
 489
 490             fjx1             = _mm_add_ps(fjx1,tx);
 491             fjy1             = _mm_add_ps(fjy1,ty);
 492             fjz1             = _mm_add_ps(fjz1,tz);
 493
 494             }
 495
 496             /**************************
 497              * CALCULATE INTERACTIONS *
 498              **************************/
 499
 500             if (gmx_mm_any_lt(rsq22,rcutoff2))
 501             {
 502
 503             /* REACTION-FIELD ELECTROSTATICS */
 504             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 505             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 506
 507             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 508
 509             /* Update potential sum for this i atom from the interaction with this j atom. */
 510             velec            = _mm_and_ps(velec,cutoff_mask);
 511             velecsum         = _mm_add_ps(velecsum,velec);
 512
 513             fscal            = felec;
 514
 515             fscal            = _mm_and_ps(fscal,cutoff_mask);
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm_mul_ps(fscal,dx22);
 519             ty               = _mm_mul_ps(fscal,dy22);
 520             tz               = _mm_mul_ps(fscal,dz22);
 521
 522             /* Update vectorial force */
 523             fix2             = _mm_add_ps(fix2,tx);
 524             fiy2             = _mm_add_ps(fiy2,ty);
 525             fiz2             = _mm_add_ps(fiz2,tz);
 526
 527             fjx2             = _mm_add_ps(fjx2,tx);
 528             fjy2             = _mm_add_ps(fjy2,ty);
 529             fjz2             = _mm_add_ps(fjz2,tz);
 530
 531             }
 532
 533             /**************************
 534              * CALCULATE INTERACTIONS *
 535              **************************/
 536
 537             if (gmx_mm_any_lt(rsq23,rcutoff2))
 538             {
 539
 540             /* REACTION-FIELD ELECTROSTATICS */
 541             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
 542             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
 543
 544             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
 545
 546             /* Update potential sum for this i atom from the interaction with this j atom. */
 547             velec            = _mm_and_ps(velec,cutoff_mask);
 548             velecsum         = _mm_add_ps(velecsum,velec);
 549
 550             fscal            = felec;
 551
 552             fscal            = _mm_and_ps(fscal,cutoff_mask);
 553
 554             /* Calculate temporary vectorial force */
 555             tx               = _mm_mul_ps(fscal,dx23);
 556             ty               = _mm_mul_ps(fscal,dy23);
 557             tz               = _mm_mul_ps(fscal,dz23);
 558
 559             /* Update vectorial force */
 560             fix2             = _mm_add_ps(fix2,tx);
 561             fiy2             = _mm_add_ps(fiy2,ty);
 562             fiz2             = _mm_add_ps(fiz2,tz);
 563
 564             fjx3             = _mm_add_ps(fjx3,tx);
 565             fjy3             = _mm_add_ps(fjy3,ty);
 566             fjz3             = _mm_add_ps(fjz3,tz);
 567
 568             }
 569
 570             /**************************
 571              * CALCULATE INTERACTIONS *
 572              **************************/
 573
 574             if (gmx_mm_any_lt(rsq31,rcutoff2))
 575             {
 576
 577             /* REACTION-FIELD ELECTROSTATICS */
 578             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
 579             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
 580
 581             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
 582
 583             /* Update potential sum for this i atom from the interaction with this j atom. */
 584             velec            = _mm_and_ps(velec,cutoff_mask);
 585             velecsum         = _mm_add_ps(velecsum,velec);
 586
 587             fscal            = felec;
 588
 589             fscal            = _mm_and_ps(fscal,cutoff_mask);
 590
 591             /* Calculate temporary vectorial force */
 592             tx               = _mm_mul_ps(fscal,dx31);
 593             ty               = _mm_mul_ps(fscal,dy31);
 594             tz               = _mm_mul_ps(fscal,dz31);
 595
 596             /* Update vectorial force */
 597             fix3             = _mm_add_ps(fix3,tx);
 598             fiy3             = _mm_add_ps(fiy3,ty);
 599             fiz3             = _mm_add_ps(fiz3,tz);
 600
 601             fjx1             = _mm_add_ps(fjx1,tx);
 602             fjy1             = _mm_add_ps(fjy1,ty);
 603             fjz1             = _mm_add_ps(fjz1,tz);
 604
 605             }
 606
 607             /**************************
 608              * CALCULATE INTERACTIONS *
 609              **************************/
 610
 611             if (gmx_mm_any_lt(rsq32,rcutoff2))
 612             {
 613
 614             /* REACTION-FIELD ELECTROSTATICS */
 615             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
 616             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
 617
 618             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
 619
 620             /* Update potential sum for this i atom from the interaction with this j atom. */
 621             velec            = _mm_and_ps(velec,cutoff_mask);
 622             velecsum         = _mm_add_ps(velecsum,velec);
 623
 624             fscal            = felec;
 625
 626             fscal            = _mm_and_ps(fscal,cutoff_mask);
 627
 628             /* Calculate temporary vectorial force */
 629             tx               = _mm_mul_ps(fscal,dx32);
 630             ty               = _mm_mul_ps(fscal,dy32);
 631             tz               = _mm_mul_ps(fscal,dz32);
 632
 633             /* Update vectorial force */
 634             fix3             = _mm_add_ps(fix3,tx);
 635             fiy3             = _mm_add_ps(fiy3,ty);
 636             fiz3             = _mm_add_ps(fiz3,tz);
 637
 638             fjx2             = _mm_add_ps(fjx2,tx);
 639             fjy2             = _mm_add_ps(fjy2,ty);
 640             fjz2             = _mm_add_ps(fjz2,tz);
 641
 642             }
 643
 644             /**************************
 645              * CALCULATE INTERACTIONS *
 646              **************************/
 647
 648             if (gmx_mm_any_lt(rsq33,rcutoff2))
 649             {
 650
 651             /* REACTION-FIELD ELECTROSTATICS */
 652             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
 653             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
 654
 655             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
 656
 657             /* Update potential sum for this i atom from the interaction with this j atom. */
 658             velec            = _mm_and_ps(velec,cutoff_mask);
 659             velecsum         = _mm_add_ps(velecsum,velec);
 660
 661             fscal            = felec;
 662
 663             fscal            = _mm_and_ps(fscal,cutoff_mask);
 664
 665             /* Calculate temporary vectorial force */
 666             tx               = _mm_mul_ps(fscal,dx33);
 667             ty               = _mm_mul_ps(fscal,dy33);
 668             tz               = _mm_mul_ps(fscal,dz33);
 669
 670             /* Update vectorial force */
 671             fix3             = _mm_add_ps(fix3,tx);
 672             fiy3             = _mm_add_ps(fiy3,ty);
 673             fiz3             = _mm_add_ps(fiz3,tz);
 674
 675             fjx3             = _mm_add_ps(fjx3,tx);
 676             fjy3             = _mm_add_ps(fjy3,ty);
 677             fjz3             = _mm_add_ps(fjz3,tz);
 678
 679             }
 680
 681             fjptrA             = f+j_coord_offsetA;
 682             fjptrB             = f+j_coord_offsetB;
 683             fjptrC             = f+j_coord_offsetC;
 684             fjptrD             = f+j_coord_offsetD;
 685
 686             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 687                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 688                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 689
 690             /* Inner loop uses 368 flops */
 691         }
 692
 693         if(jidx<j_index_end)
 694         {
 695
 696             /* Get j neighbor index, and coordinate index */
 697             jnrlistA         = jjnr[jidx];
 698             jnrlistB         = jjnr[jidx+1];
 699             jnrlistC         = jjnr[jidx+2];
 700             jnrlistD         = jjnr[jidx+3];
 701             /* Sign of each element will be negative for non-real atoms.
 702              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 703              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 704              */
 705             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 706             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 707             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 708             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 709             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 710             j_coord_offsetA  = DIM*jnrA;
 711             j_coord_offsetB  = DIM*jnrB;
 712             j_coord_offsetC  = DIM*jnrC;
 713             j_coord_offsetD  = DIM*jnrD;
 714
 715             /* load j atom coordinates */
 716             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 717                                               x+j_coord_offsetC,x+j_coord_offsetD,
 718                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 719                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 720
 721             /* Calculate displacement vector */
 722             dx00             = _mm_sub_ps(ix0,jx0);
 723             dy00             = _mm_sub_ps(iy0,jy0);
 724             dz00             = _mm_sub_ps(iz0,jz0);
 725             dx11             = _mm_sub_ps(ix1,jx1);
 726             dy11             = _mm_sub_ps(iy1,jy1);
 727             dz11             = _mm_sub_ps(iz1,jz1);
 728             dx12             = _mm_sub_ps(ix1,jx2);
 729             dy12             = _mm_sub_ps(iy1,jy2);
 730             dz12             = _mm_sub_ps(iz1,jz2);
 731             dx13             = _mm_sub_ps(ix1,jx3);
 732             dy13             = _mm_sub_ps(iy1,jy3);
 733             dz13             = _mm_sub_ps(iz1,jz3);
 734             dx21             = _mm_sub_ps(ix2,jx1);
 735             dy21             = _mm_sub_ps(iy2,jy1);
 736             dz21             = _mm_sub_ps(iz2,jz1);
 737             dx22             = _mm_sub_ps(ix2,jx2);
 738             dy22             = _mm_sub_ps(iy2,jy2);
 739             dz22             = _mm_sub_ps(iz2,jz2);
 740             dx23             = _mm_sub_ps(ix2,jx3);
 741             dy23             = _mm_sub_ps(iy2,jy3);
 742             dz23             = _mm_sub_ps(iz2,jz3);
 743             dx31             = _mm_sub_ps(ix3,jx1);
 744             dy31             = _mm_sub_ps(iy3,jy1);
 745             dz31             = _mm_sub_ps(iz3,jz1);
 746             dx32             = _mm_sub_ps(ix3,jx2);
 747             dy32             = _mm_sub_ps(iy3,jy2);
 748             dz32             = _mm_sub_ps(iz3,jz2);
 749             dx33             = _mm_sub_ps(ix3,jx3);
 750             dy33             = _mm_sub_ps(iy3,jy3);
 751             dz33             = _mm_sub_ps(iz3,jz3);
 752
 753             /* Calculate squared distance and things based on it */
 754             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 755             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 756             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 757             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 758             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 759             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 760             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 761             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 762             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 763             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 764
 765             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 766             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 767             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 768             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 769             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 770             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 771             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 772             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 773             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 774
 775             rinvsq00         = gmx_mm_inv_ps(rsq00);
 776             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 777             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 778             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 779             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 780             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 781             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 782             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 783             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 784             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 785
 786             fjx0             = _mm_setzero_ps();
 787             fjy0             = _mm_setzero_ps();
 788             fjz0             = _mm_setzero_ps();
 789             fjx1             = _mm_setzero_ps();
 790             fjy1             = _mm_setzero_ps();
 791             fjz1             = _mm_setzero_ps();
 792             fjx2             = _mm_setzero_ps();
 793             fjy2             = _mm_setzero_ps();
 794             fjz2             = _mm_setzero_ps();
 795             fjx3             = _mm_setzero_ps();
 796             fjy3             = _mm_setzero_ps();
 797             fjz3             = _mm_setzero_ps();
 798
 799             /**************************
 800              * CALCULATE INTERACTIONS *
 801              **************************/
 802
 803             if (gmx_mm_any_lt(rsq00,rcutoff2))
 804             {
 805
 806             /* LENNARD-JONES DISPERSION/REPULSION */
 807
 808             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 809             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 810             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 811             vvdw             = _mm_sub_ps(_mm_mul_ps( _mm_sub_ps(vvdw12 , _mm_mul_ps(c12_00,_mm_mul_ps(sh_vdw_invrcut6,sh_vdw_invrcut6))), one_twelfth) ,
 812                                           _mm_mul_ps( _mm_sub_ps(vvdw6,_mm_mul_ps(c6_00,sh_vdw_invrcut6)),one_sixth));
 813             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 814
 815             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 816
 817             /* Update potential sum for this i atom from the interaction with this j atom. */
 818             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 819             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 820             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 821
 822             fscal            = fvdw;
 823
 824             fscal            = _mm_and_ps(fscal,cutoff_mask);
 825
 826             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 827
 828             /* Calculate temporary vectorial force */
 829             tx               = _mm_mul_ps(fscal,dx00);
 830             ty               = _mm_mul_ps(fscal,dy00);
 831             tz               = _mm_mul_ps(fscal,dz00);
 832
 833             /* Update vectorial force */
 834             fix0             = _mm_add_ps(fix0,tx);
 835             fiy0             = _mm_add_ps(fiy0,ty);
 836             fiz0             = _mm_add_ps(fiz0,tz);
 837
 838             fjx0             = _mm_add_ps(fjx0,tx);
 839             fjy0             = _mm_add_ps(fjy0,ty);
 840             fjz0             = _mm_add_ps(fjz0,tz);
 841
 842             }
 843
 844             /**************************
 845              * CALCULATE INTERACTIONS *
 846              **************************/
 847
 848             if (gmx_mm_any_lt(rsq11,rcutoff2))
 849             {
 850
 851             /* REACTION-FIELD ELECTROSTATICS */
 852             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 853             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 854
 855             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 856
 857             /* Update potential sum for this i atom from the interaction with this j atom. */
 858             velec            = _mm_and_ps(velec,cutoff_mask);
 859             velec            = _mm_andnot_ps(dummy_mask,velec);
 860             velecsum         = _mm_add_ps(velecsum,velec);
 861
 862             fscal            = felec;
 863
 864             fscal            = _mm_and_ps(fscal,cutoff_mask);
 865
 866             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 867
 868             /* Calculate temporary vectorial force */
 869             tx               = _mm_mul_ps(fscal,dx11);
 870             ty               = _mm_mul_ps(fscal,dy11);
 871             tz               = _mm_mul_ps(fscal,dz11);
 872
 873             /* Update vectorial force */
 874             fix1             = _mm_add_ps(fix1,tx);
 875             fiy1             = _mm_add_ps(fiy1,ty);
 876             fiz1             = _mm_add_ps(fiz1,tz);
 877
 878             fjx1             = _mm_add_ps(fjx1,tx);
 879             fjy1             = _mm_add_ps(fjy1,ty);
 880             fjz1             = _mm_add_ps(fjz1,tz);
 881
 882             }
 883
 884             /**************************
 885              * CALCULATE INTERACTIONS *
 886              **************************/
 887
 888             if (gmx_mm_any_lt(rsq12,rcutoff2))
 889             {
 890
 891             /* REACTION-FIELD ELECTROSTATICS */
 892             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 893             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 894
 895             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 896
 897             /* Update potential sum for this i atom from the interaction with this j atom. */
 898             velec            = _mm_and_ps(velec,cutoff_mask);
 899             velec            = _mm_andnot_ps(dummy_mask,velec);
 900             velecsum         = _mm_add_ps(velecsum,velec);
 901
 902             fscal            = felec;
 903
 904             fscal            = _mm_and_ps(fscal,cutoff_mask);
 905
 906             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 907
 908             /* Calculate temporary vectorial force */
 909             tx               = _mm_mul_ps(fscal,dx12);
 910             ty               = _mm_mul_ps(fscal,dy12);
 911             tz               = _mm_mul_ps(fscal,dz12);
 912
 913             /* Update vectorial force */
 914             fix1             = _mm_add_ps(fix1,tx);
 915             fiy1             = _mm_add_ps(fiy1,ty);
 916             fiz1             = _mm_add_ps(fiz1,tz);
 917
 918             fjx2             = _mm_add_ps(fjx2,tx);
 919             fjy2             = _mm_add_ps(fjy2,ty);
 920             fjz2             = _mm_add_ps(fjz2,tz);
 921
 922             }
 923
 924             /**************************
 925              * CALCULATE INTERACTIONS *
 926              **************************/
 927
 928             if (gmx_mm_any_lt(rsq13,rcutoff2))
 929             {
 930
 931             /* REACTION-FIELD ELECTROSTATICS */
 932             velec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
 933             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
 934
 935             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
 936
 937             /* Update potential sum for this i atom from the interaction with this j atom. */
 938             velec            = _mm_and_ps(velec,cutoff_mask);
 939             velec            = _mm_andnot_ps(dummy_mask,velec);
 940             velecsum         = _mm_add_ps(velecsum,velec);
 941
 942             fscal            = felec;
 943
 944             fscal            = _mm_and_ps(fscal,cutoff_mask);
 945
 946             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 947
 948             /* Calculate temporary vectorial force */
 949             tx               = _mm_mul_ps(fscal,dx13);
 950             ty               = _mm_mul_ps(fscal,dy13);
 951             tz               = _mm_mul_ps(fscal,dz13);
 952
 953             /* Update vectorial force */
 954             fix1             = _mm_add_ps(fix1,tx);
 955             fiy1             = _mm_add_ps(fiy1,ty);
 956             fiz1             = _mm_add_ps(fiz1,tz);
 957
 958             fjx3             = _mm_add_ps(fjx3,tx);
 959             fjy3             = _mm_add_ps(fjy3,ty);
 960             fjz3             = _mm_add_ps(fjz3,tz);
 961
 962             }
 963
 964             /**************************
 965              * CALCULATE INTERACTIONS *
 966              **************************/
 967
 968             if (gmx_mm_any_lt(rsq21,rcutoff2))
 969             {
 970
 971             /* REACTION-FIELD ELECTROSTATICS */
 972             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 973             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 974
 975             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 976
 977             /* Update potential sum for this i atom from the interaction with this j atom. */
 978             velec            = _mm_and_ps(velec,cutoff_mask);
 979             velec            = _mm_andnot_ps(dummy_mask,velec);
 980             velecsum         = _mm_add_ps(velecsum,velec);
 981
 982             fscal            = felec;
 983
 984             fscal            = _mm_and_ps(fscal,cutoff_mask);
 985
 986             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 987
 988             /* Calculate temporary vectorial force */
 989             tx               = _mm_mul_ps(fscal,dx21);
 990             ty               = _mm_mul_ps(fscal,dy21);
 991             tz               = _mm_mul_ps(fscal,dz21);
 992
 993             /* Update vectorial force */
 994             fix2             = _mm_add_ps(fix2,tx);
 995             fiy2             = _mm_add_ps(fiy2,ty);
 996             fiz2             = _mm_add_ps(fiz2,tz);
 997
 998             fjx1             = _mm_add_ps(fjx1,tx);
 999             fjy1             = _mm_add_ps(fjy1,ty);
1000             fjz1             = _mm_add_ps(fjz1,tz);
1001
1002             }
1003
1004             /**************************
1005              * CALCULATE INTERACTIONS *
1006              **************************/
1007
1008             if (gmx_mm_any_lt(rsq22,rcutoff2))
1009             {
1010
1011             /* REACTION-FIELD ELECTROSTATICS */
1012             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1013             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1014
1015             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1016
1017             /* Update potential sum for this i atom from the interaction with this j atom. */
1018             velec            = _mm_and_ps(velec,cutoff_mask);
1019             velec            = _mm_andnot_ps(dummy_mask,velec);
1020             velecsum         = _mm_add_ps(velecsum,velec);
1021
1022             fscal            = felec;
1023
1024             fscal            = _mm_and_ps(fscal,cutoff_mask);
1025
1026             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1027
1028             /* Calculate temporary vectorial force */
1029             tx               = _mm_mul_ps(fscal,dx22);
1030             ty               = _mm_mul_ps(fscal,dy22);
1031             tz               = _mm_mul_ps(fscal,dz22);
1032
1033             /* Update vectorial force */
1034             fix2             = _mm_add_ps(fix2,tx);
1035             fiy2             = _mm_add_ps(fiy2,ty);
1036             fiz2             = _mm_add_ps(fiz2,tz);
1037
1038             fjx2             = _mm_add_ps(fjx2,tx);
1039             fjy2             = _mm_add_ps(fjy2,ty);
1040             fjz2             = _mm_add_ps(fjz2,tz);
1041
1042             }
1043
1044             /**************************
1045              * CALCULATE INTERACTIONS *
1046              **************************/
1047
1048             if (gmx_mm_any_lt(rsq23,rcutoff2))
1049             {
1050
1051             /* REACTION-FIELD ELECTROSTATICS */
1052             velec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
1053             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1054
1055             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1056
1057             /* Update potential sum for this i atom from the interaction with this j atom. */
1058             velec            = _mm_and_ps(velec,cutoff_mask);
1059             velec            = _mm_andnot_ps(dummy_mask,velec);
1060             velecsum         = _mm_add_ps(velecsum,velec);
1061
1062             fscal            = felec;
1063
1064             fscal            = _mm_and_ps(fscal,cutoff_mask);
1065
1066             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1067
1068             /* Calculate temporary vectorial force */
1069             tx               = _mm_mul_ps(fscal,dx23);
1070             ty               = _mm_mul_ps(fscal,dy23);
1071             tz               = _mm_mul_ps(fscal,dz23);
1072
1073             /* Update vectorial force */
1074             fix2             = _mm_add_ps(fix2,tx);
1075             fiy2             = _mm_add_ps(fiy2,ty);
1076             fiz2             = _mm_add_ps(fiz2,tz);
1077
1078             fjx3             = _mm_add_ps(fjx3,tx);
1079             fjy3             = _mm_add_ps(fjy3,ty);
1080             fjz3             = _mm_add_ps(fjz3,tz);
1081
1082             }
1083
1084             /**************************
1085              * CALCULATE INTERACTIONS *
1086              **************************/
1087
1088             if (gmx_mm_any_lt(rsq31,rcutoff2))
1089             {
1090
1091             /* REACTION-FIELD ELECTROSTATICS */
1092             velec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
1093             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1094
1095             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1096
1097             /* Update potential sum for this i atom from the interaction with this j atom. */
1098             velec            = _mm_and_ps(velec,cutoff_mask);
1099             velec            = _mm_andnot_ps(dummy_mask,velec);
1100             velecsum         = _mm_add_ps(velecsum,velec);
1101
1102             fscal            = felec;
1103
1104             fscal            = _mm_and_ps(fscal,cutoff_mask);
1105
1106             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1107
1108             /* Calculate temporary vectorial force */
1109             tx               = _mm_mul_ps(fscal,dx31);
1110             ty               = _mm_mul_ps(fscal,dy31);
1111             tz               = _mm_mul_ps(fscal,dz31);
1112
1113             /* Update vectorial force */
1114             fix3             = _mm_add_ps(fix3,tx);
1115             fiy3             = _mm_add_ps(fiy3,ty);
1116             fiz3             = _mm_add_ps(fiz3,tz);
1117
1118             fjx1             = _mm_add_ps(fjx1,tx);
1119             fjy1             = _mm_add_ps(fjy1,ty);
1120             fjz1             = _mm_add_ps(fjz1,tz);
1121
1122             }
1123
1124             /**************************
1125              * CALCULATE INTERACTIONS *
1126              **************************/
1127
1128             if (gmx_mm_any_lt(rsq32,rcutoff2))
1129             {
1130
1131             /* REACTION-FIELD ELECTROSTATICS */
1132             velec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1133             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1134
1135             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1136
1137             /* Update potential sum for this i atom from the interaction with this j atom. */
1138             velec            = _mm_and_ps(velec,cutoff_mask);
1139             velec            = _mm_andnot_ps(dummy_mask,velec);
1140             velecsum         = _mm_add_ps(velecsum,velec);
1141
1142             fscal            = felec;
1143
1144             fscal            = _mm_and_ps(fscal,cutoff_mask);
1145
1146             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1147
1148             /* Calculate temporary vectorial force */
1149             tx               = _mm_mul_ps(fscal,dx32);
1150             ty               = _mm_mul_ps(fscal,dy32);
1151             tz               = _mm_mul_ps(fscal,dz32);
1152
1153             /* Update vectorial force */
1154             fix3             = _mm_add_ps(fix3,tx);
1155             fiy3             = _mm_add_ps(fiy3,ty);
1156             fiz3             = _mm_add_ps(fiz3,tz);
1157
1158             fjx2             = _mm_add_ps(fjx2,tx);
1159             fjy2             = _mm_add_ps(fjy2,ty);
1160             fjz2             = _mm_add_ps(fjz2,tz);
1161
1162             }
1163
1164             /**************************
1165              * CALCULATE INTERACTIONS *
1166              **************************/
1167
1168             if (gmx_mm_any_lt(rsq33,rcutoff2))
1169             {
1170
1171             /* REACTION-FIELD ELECTROSTATICS */
1172             velec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1173             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1174
1175             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1176
1177             /* Update potential sum for this i atom from the interaction with this j atom. */
1178             velec            = _mm_and_ps(velec,cutoff_mask);
1179             velec            = _mm_andnot_ps(dummy_mask,velec);
1180             velecsum         = _mm_add_ps(velecsum,velec);
1181
1182             fscal            = felec;
1183
1184             fscal            = _mm_and_ps(fscal,cutoff_mask);
1185
1186             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1187
1188             /* Calculate temporary vectorial force */
1189             tx               = _mm_mul_ps(fscal,dx33);
1190             ty               = _mm_mul_ps(fscal,dy33);
1191             tz               = _mm_mul_ps(fscal,dz33);
1192
1193             /* Update vectorial force */
1194             fix3             = _mm_add_ps(fix3,tx);
1195             fiy3             = _mm_add_ps(fiy3,ty);
1196             fiz3             = _mm_add_ps(fiz3,tz);
1197
1198             fjx3             = _mm_add_ps(fjx3,tx);
1199             fjy3             = _mm_add_ps(fjy3,ty);
1200             fjz3             = _mm_add_ps(fjz3,tz);
1201
1202             }
1203
1204             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1205             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1206             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1207             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1208
1209             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1210                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1211                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1212
1213             /* Inner loop uses 368 flops */
1214         }
1215
1216         /* End of innermost loop */
1217
1218         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1219                                               f+i_coord_offset,fshift+i_shift_offset);
1220
1221         ggid                        = gid[iidx];
1222         /* Update potential energies */
1223         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1224         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1225
1226         /* Increment number of inner iterations */
1227         inneriter                  += j_index_end - j_index_start;
1228
1229         /* Outer loop uses 26 flops */
1230     }
1231
1232     /* Increment number of outer iterations */
1233     outeriter        += nri;
1234
1235     /* Update outer/inner flops */
1236
1237     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*368);
1238 }
1239 /*
1240  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_single
1241  * Electrostatics interaction: ReactionField
1242  * VdW interaction:            LennardJones
1243  * Geometry:                   Water4-Water4
1244  * Calculate force/pot:        Force
1245  */
1246 void
1247 nb_kernel_ElecRFCut_VdwLJSh_GeomW4W4_F_sse2_single
1248                     (t_nblist * gmx_restrict                nlist,
1249                      rvec * gmx_restrict                    xx,
1250                      rvec * gmx_restrict                    ff,
1251                      t_forcerec * gmx_restrict              fr,
1252                      t_mdatoms * gmx_restrict               mdatoms,
1253                      nb_kernel_data_t * gmx_restrict        kernel_data,
1254                      t_nrnb * gmx_restrict                  nrnb)
1255 {
1256     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1257      * just 0 for non-waters.
1258      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1259      * jnr indices corresponding to data put in the four positions in the SIMD register.
1260      */
1261     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1262     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1263     int              jnrA,jnrB,jnrC,jnrD;
1264     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1265     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1266     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1267     real             rcutoff_scalar;
1268     real             *shiftvec,*fshift,*x,*f;
1269     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1270     real             scratch[4*DIM];
1271     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1272     int              vdwioffset0;
1273     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1274     int              vdwioffset1;
1275     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1276     int              vdwioffset2;
1277     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1278     int              vdwioffset3;
1279     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1280     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1281     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1282     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1283     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1284     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1285     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1286     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1287     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1288     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1289     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1290     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1291     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1292     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1293     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1294     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1295     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1296     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1297     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1298     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1299     real             *charge;
1300     int              nvdwtype;
1301     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1302     int              *vdwtype;
1303     real             *vdwparam;
1304     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1305     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1306     __m128           dummy_mask,cutoff_mask;
1307     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1308     __m128           one     = _mm_set1_ps(1.0);
1309     __m128           two     = _mm_set1_ps(2.0);
1310     x                = xx[0];
1311     f                = ff[0];
1312
1313     nri              = nlist->nri;
1314     iinr             = nlist->iinr;
1315     jindex           = nlist->jindex;
1316     jjnr             = nlist->jjnr;
1317     shiftidx         = nlist->shift;
1318     gid              = nlist->gid;
1319     shiftvec         = fr->shift_vec[0];
1320     fshift           = fr->fshift[0];
1321     facel            = _mm_set1_ps(fr->epsfac);
1322     charge           = mdatoms->chargeA;
1323     krf              = _mm_set1_ps(fr->ic->k_rf);
1324     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1325     crf              = _mm_set1_ps(fr->ic->c_rf);
1326     nvdwtype         = fr->ntype;
1327     vdwparam         = fr->nbfp;
1328     vdwtype          = mdatoms->typeA;
1329
1330     /* Setup water-specific parameters */
1331     inr              = nlist->iinr[0];
1332     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1333     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1334     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1335     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1336
1337     jq1              = _mm_set1_ps(charge[inr+1]);
1338     jq2              = _mm_set1_ps(charge[inr+2]);
1339     jq3              = _mm_set1_ps(charge[inr+3]);
1340     vdwjidx0A        = 2*vdwtype[inr+0];
1341     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1342     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1343     qq11             = _mm_mul_ps(iq1,jq1);
1344     qq12             = _mm_mul_ps(iq1,jq2);
1345     qq13             = _mm_mul_ps(iq1,jq3);
1346     qq21             = _mm_mul_ps(iq2,jq1);
1347     qq22             = _mm_mul_ps(iq2,jq2);
1348     qq23             = _mm_mul_ps(iq2,jq3);
1349     qq31             = _mm_mul_ps(iq3,jq1);
1350     qq32             = _mm_mul_ps(iq3,jq2);
1351     qq33             = _mm_mul_ps(iq3,jq3);
1352
1353     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1354     rcutoff_scalar   = fr->rcoulomb;
1355     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1356     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1357
1358     sh_vdw_invrcut6  = _mm_set1_ps(fr->ic->sh_invrc6);
1359     rvdw             = _mm_set1_ps(fr->rvdw);
1360
1361     /* Avoid stupid compiler warnings */
1362     jnrA = jnrB = jnrC = jnrD = 0;
1363     j_coord_offsetA = 0;
1364     j_coord_offsetB = 0;
1365     j_coord_offsetC = 0;
1366     j_coord_offsetD = 0;
1367
1368     outeriter        = 0;
1369     inneriter        = 0;
1370
1371     for(iidx=0;iidx<4*DIM;iidx++)
1372     {
1373         scratch[iidx] = 0.0;
1374     }
1375
1376     /* Start outer loop over neighborlists */
1377     for(iidx=0; iidx<nri; iidx++)
1378     {
1379         /* Load shift vector for this list */
1380         i_shift_offset   = DIM*shiftidx[iidx];
1381
1382         /* Load limits for loop over neighbors */
1383         j_index_start    = jindex[iidx];
1384         j_index_end      = jindex[iidx+1];
1385
1386         /* Get outer coordinate index */
1387         inr              = iinr[iidx];
1388         i_coord_offset   = DIM*inr;
1389
1390         /* Load i particle coords and add shift vector */
1391         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1392                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1393
1394         fix0             = _mm_setzero_ps();
1395         fiy0             = _mm_setzero_ps();
1396         fiz0             = _mm_setzero_ps();
1397         fix1             = _mm_setzero_ps();
1398         fiy1             = _mm_setzero_ps();
1399         fiz1             = _mm_setzero_ps();
1400         fix2             = _mm_setzero_ps();
1401         fiy2             = _mm_setzero_ps();
1402         fiz2             = _mm_setzero_ps();
1403         fix3             = _mm_setzero_ps();
1404         fiy3             = _mm_setzero_ps();
1405         fiz3             = _mm_setzero_ps();
1406
1407         /* Start inner kernel loop */
1408         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1409         {
1410
1411             /* Get j neighbor index, and coordinate index */
1412             jnrA             = jjnr[jidx];
1413             jnrB             = jjnr[jidx+1];
1414             jnrC             = jjnr[jidx+2];
1415             jnrD             = jjnr[jidx+3];
1416             j_coord_offsetA  = DIM*jnrA;
1417             j_coord_offsetB  = DIM*jnrB;
1418             j_coord_offsetC  = DIM*jnrC;
1419             j_coord_offsetD  = DIM*jnrD;
1420
1421             /* load j atom coordinates */
1422             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1423                                               x+j_coord_offsetC,x+j_coord_offsetD,
1424                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1425                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1426
1427             /* Calculate displacement vector */
1428             dx00             = _mm_sub_ps(ix0,jx0);
1429             dy00             = _mm_sub_ps(iy0,jy0);
1430             dz00             = _mm_sub_ps(iz0,jz0);
1431             dx11             = _mm_sub_ps(ix1,jx1);
1432             dy11             = _mm_sub_ps(iy1,jy1);
1433             dz11             = _mm_sub_ps(iz1,jz1);
1434             dx12             = _mm_sub_ps(ix1,jx2);
1435             dy12             = _mm_sub_ps(iy1,jy2);
1436             dz12             = _mm_sub_ps(iz1,jz2);
1437             dx13             = _mm_sub_ps(ix1,jx3);
1438             dy13             = _mm_sub_ps(iy1,jy3);
1439             dz13             = _mm_sub_ps(iz1,jz3);
1440             dx21             = _mm_sub_ps(ix2,jx1);
1441             dy21             = _mm_sub_ps(iy2,jy1);
1442             dz21             = _mm_sub_ps(iz2,jz1);
1443             dx22             = _mm_sub_ps(ix2,jx2);
1444             dy22             = _mm_sub_ps(iy2,jy2);
1445             dz22             = _mm_sub_ps(iz2,jz2);
1446             dx23             = _mm_sub_ps(ix2,jx3);
1447             dy23             = _mm_sub_ps(iy2,jy3);
1448             dz23             = _mm_sub_ps(iz2,jz3);
1449             dx31             = _mm_sub_ps(ix3,jx1);
1450             dy31             = _mm_sub_ps(iy3,jy1);
1451             dz31             = _mm_sub_ps(iz3,jz1);
1452             dx32             = _mm_sub_ps(ix3,jx2);
1453             dy32             = _mm_sub_ps(iy3,jy2);
1454             dz32             = _mm_sub_ps(iz3,jz2);
1455             dx33             = _mm_sub_ps(ix3,jx3);
1456             dy33             = _mm_sub_ps(iy3,jy3);
1457             dz33             = _mm_sub_ps(iz3,jz3);
1458
1459             /* Calculate squared distance and things based on it */
1460             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1461             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1462             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1463             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1464             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1465             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1466             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1467             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1468             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1469             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1470
1471             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1472             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1473             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1474             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1475             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1476             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1477             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1478             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1479             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1480
1481             rinvsq00         = gmx_mm_inv_ps(rsq00);
1482             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1483             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1484             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1485             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1486             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1487             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1488             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1489             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1490             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1491
1492             fjx0             = _mm_setzero_ps();
1493             fjy0             = _mm_setzero_ps();
1494             fjz0             = _mm_setzero_ps();
1495             fjx1             = _mm_setzero_ps();
1496             fjy1             = _mm_setzero_ps();
1497             fjz1             = _mm_setzero_ps();
1498             fjx2             = _mm_setzero_ps();
1499             fjy2             = _mm_setzero_ps();
1500             fjz2             = _mm_setzero_ps();
1501             fjx3             = _mm_setzero_ps();
1502             fjy3             = _mm_setzero_ps();
1503             fjz3             = _mm_setzero_ps();
1504
1505             /**************************
1506              * CALCULATE INTERACTIONS *
1507              **************************/
1508
1509             if (gmx_mm_any_lt(rsq00,rcutoff2))
1510             {
1511
1512             /* LENNARD-JONES DISPERSION/REPULSION */
1513
1514             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1515             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1516
1517             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1518
1519             fscal            = fvdw;
1520
1521             fscal            = _mm_and_ps(fscal,cutoff_mask);
1522
1523             /* Calculate temporary vectorial force */
1524             tx               = _mm_mul_ps(fscal,dx00);
1525             ty               = _mm_mul_ps(fscal,dy00);
1526             tz               = _mm_mul_ps(fscal,dz00);
1527
1528             /* Update vectorial force */
1529             fix0             = _mm_add_ps(fix0,tx);
1530             fiy0             = _mm_add_ps(fiy0,ty);
1531             fiz0             = _mm_add_ps(fiz0,tz);
1532
1533             fjx0             = _mm_add_ps(fjx0,tx);
1534             fjy0             = _mm_add_ps(fjy0,ty);
1535             fjz0             = _mm_add_ps(fjz0,tz);
1536
1537             }
1538
1539             /**************************
1540              * CALCULATE INTERACTIONS *
1541              **************************/
1542
1543             if (gmx_mm_any_lt(rsq11,rcutoff2))
1544             {
1545
1546             /* REACTION-FIELD ELECTROSTATICS */
1547             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1548
1549             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1550
1551             fscal            = felec;
1552
1553             fscal            = _mm_and_ps(fscal,cutoff_mask);
1554
1555             /* Calculate temporary vectorial force */
1556             tx               = _mm_mul_ps(fscal,dx11);
1557             ty               = _mm_mul_ps(fscal,dy11);
1558             tz               = _mm_mul_ps(fscal,dz11);
1559
1560             /* Update vectorial force */
1561             fix1             = _mm_add_ps(fix1,tx);
1562             fiy1             = _mm_add_ps(fiy1,ty);
1563             fiz1             = _mm_add_ps(fiz1,tz);
1564
1565             fjx1             = _mm_add_ps(fjx1,tx);
1566             fjy1             = _mm_add_ps(fjy1,ty);
1567             fjz1             = _mm_add_ps(fjz1,tz);
1568
1569             }
1570
1571             /**************************
1572              * CALCULATE INTERACTIONS *
1573              **************************/
1574
1575             if (gmx_mm_any_lt(rsq12,rcutoff2))
1576             {
1577
1578             /* REACTION-FIELD ELECTROSTATICS */
1579             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1580
1581             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1582
1583             fscal            = felec;
1584
1585             fscal            = _mm_and_ps(fscal,cutoff_mask);
1586
1587             /* Calculate temporary vectorial force */
1588             tx               = _mm_mul_ps(fscal,dx12);
1589             ty               = _mm_mul_ps(fscal,dy12);
1590             tz               = _mm_mul_ps(fscal,dz12);
1591
1592             /* Update vectorial force */
1593             fix1             = _mm_add_ps(fix1,tx);
1594             fiy1             = _mm_add_ps(fiy1,ty);
1595             fiz1             = _mm_add_ps(fiz1,tz);
1596
1597             fjx2             = _mm_add_ps(fjx2,tx);
1598             fjy2             = _mm_add_ps(fjy2,ty);
1599             fjz2             = _mm_add_ps(fjz2,tz);
1600
1601             }
1602
1603             /**************************
1604              * CALCULATE INTERACTIONS *
1605              **************************/
1606
1607             if (gmx_mm_any_lt(rsq13,rcutoff2))
1608             {
1609
1610             /* REACTION-FIELD ELECTROSTATICS */
1611             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1612
1613             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
1614
1615             fscal            = felec;
1616
1617             fscal            = _mm_and_ps(fscal,cutoff_mask);
1618
1619             /* Calculate temporary vectorial force */
1620             tx               = _mm_mul_ps(fscal,dx13);
1621             ty               = _mm_mul_ps(fscal,dy13);
1622             tz               = _mm_mul_ps(fscal,dz13);
1623
1624             /* Update vectorial force */
1625             fix1             = _mm_add_ps(fix1,tx);
1626             fiy1             = _mm_add_ps(fiy1,ty);
1627             fiz1             = _mm_add_ps(fiz1,tz);
1628
1629             fjx3             = _mm_add_ps(fjx3,tx);
1630             fjy3             = _mm_add_ps(fjy3,ty);
1631             fjz3             = _mm_add_ps(fjz3,tz);
1632
1633             }
1634
1635             /**************************
1636              * CALCULATE INTERACTIONS *
1637              **************************/
1638
1639             if (gmx_mm_any_lt(rsq21,rcutoff2))
1640             {
1641
1642             /* REACTION-FIELD ELECTROSTATICS */
1643             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1644
1645             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1646
1647             fscal            = felec;
1648
1649             fscal            = _mm_and_ps(fscal,cutoff_mask);
1650
1651             /* Calculate temporary vectorial force */
1652             tx               = _mm_mul_ps(fscal,dx21);
1653             ty               = _mm_mul_ps(fscal,dy21);
1654             tz               = _mm_mul_ps(fscal,dz21);
1655
1656             /* Update vectorial force */
1657             fix2             = _mm_add_ps(fix2,tx);
1658             fiy2             = _mm_add_ps(fiy2,ty);
1659             fiz2             = _mm_add_ps(fiz2,tz);
1660
1661             fjx1             = _mm_add_ps(fjx1,tx);
1662             fjy1             = _mm_add_ps(fjy1,ty);
1663             fjz1             = _mm_add_ps(fjz1,tz);
1664
1665             }
1666
1667             /**************************
1668              * CALCULATE INTERACTIONS *
1669              **************************/
1670
1671             if (gmx_mm_any_lt(rsq22,rcutoff2))
1672             {
1673
1674             /* REACTION-FIELD ELECTROSTATICS */
1675             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1676
1677             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1678
1679             fscal            = felec;
1680
1681             fscal            = _mm_and_ps(fscal,cutoff_mask);
1682
1683             /* Calculate temporary vectorial force */
1684             tx               = _mm_mul_ps(fscal,dx22);
1685             ty               = _mm_mul_ps(fscal,dy22);
1686             tz               = _mm_mul_ps(fscal,dz22);
1687
1688             /* Update vectorial force */
1689             fix2             = _mm_add_ps(fix2,tx);
1690             fiy2             = _mm_add_ps(fiy2,ty);
1691             fiz2             = _mm_add_ps(fiz2,tz);
1692
1693             fjx2             = _mm_add_ps(fjx2,tx);
1694             fjy2             = _mm_add_ps(fjy2,ty);
1695             fjz2             = _mm_add_ps(fjz2,tz);
1696
1697             }
1698
1699             /**************************
1700              * CALCULATE INTERACTIONS *
1701              **************************/
1702
1703             if (gmx_mm_any_lt(rsq23,rcutoff2))
1704             {
1705
1706             /* REACTION-FIELD ELECTROSTATICS */
1707             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1708
1709             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
1710
1711             fscal            = felec;
1712
1713             fscal            = _mm_and_ps(fscal,cutoff_mask);
1714
1715             /* Calculate temporary vectorial force */
1716             tx               = _mm_mul_ps(fscal,dx23);
1717             ty               = _mm_mul_ps(fscal,dy23);
1718             tz               = _mm_mul_ps(fscal,dz23);
1719
1720             /* Update vectorial force */
1721             fix2             = _mm_add_ps(fix2,tx);
1722             fiy2             = _mm_add_ps(fiy2,ty);
1723             fiz2             = _mm_add_ps(fiz2,tz);
1724
1725             fjx3             = _mm_add_ps(fjx3,tx);
1726             fjy3             = _mm_add_ps(fjy3,ty);
1727             fjz3             = _mm_add_ps(fjz3,tz);
1728
1729             }
1730
1731             /**************************
1732              * CALCULATE INTERACTIONS *
1733              **************************/
1734
1735             if (gmx_mm_any_lt(rsq31,rcutoff2))
1736             {
1737
1738             /* REACTION-FIELD ELECTROSTATICS */
1739             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1740
1741             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
1742
1743             fscal            = felec;
1744
1745             fscal            = _mm_and_ps(fscal,cutoff_mask);
1746
1747             /* Calculate temporary vectorial force */
1748             tx               = _mm_mul_ps(fscal,dx31);
1749             ty               = _mm_mul_ps(fscal,dy31);
1750             tz               = _mm_mul_ps(fscal,dz31);
1751
1752             /* Update vectorial force */
1753             fix3             = _mm_add_ps(fix3,tx);
1754             fiy3             = _mm_add_ps(fiy3,ty);
1755             fiz3             = _mm_add_ps(fiz3,tz);
1756
1757             fjx1             = _mm_add_ps(fjx1,tx);
1758             fjy1             = _mm_add_ps(fjy1,ty);
1759             fjz1             = _mm_add_ps(fjz1,tz);
1760
1761             }
1762
1763             /**************************
1764              * CALCULATE INTERACTIONS *
1765              **************************/
1766
1767             if (gmx_mm_any_lt(rsq32,rcutoff2))
1768             {
1769
1770             /* REACTION-FIELD ELECTROSTATICS */
1771             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1772
1773             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
1774
1775             fscal            = felec;
1776
1777             fscal            = _mm_and_ps(fscal,cutoff_mask);
1778
1779             /* Calculate temporary vectorial force */
1780             tx               = _mm_mul_ps(fscal,dx32);
1781             ty               = _mm_mul_ps(fscal,dy32);
1782             tz               = _mm_mul_ps(fscal,dz32);
1783
1784             /* Update vectorial force */
1785             fix3             = _mm_add_ps(fix3,tx);
1786             fiy3             = _mm_add_ps(fiy3,ty);
1787             fiz3             = _mm_add_ps(fiz3,tz);
1788
1789             fjx2             = _mm_add_ps(fjx2,tx);
1790             fjy2             = _mm_add_ps(fjy2,ty);
1791             fjz2             = _mm_add_ps(fjz2,tz);
1792
1793             }
1794
1795             /**************************
1796              * CALCULATE INTERACTIONS *
1797              **************************/
1798
1799             if (gmx_mm_any_lt(rsq33,rcutoff2))
1800             {
1801
1802             /* REACTION-FIELD ELECTROSTATICS */
1803             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1804
1805             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
1806
1807             fscal            = felec;
1808
1809             fscal            = _mm_and_ps(fscal,cutoff_mask);
1810
1811             /* Calculate temporary vectorial force */
1812             tx               = _mm_mul_ps(fscal,dx33);
1813             ty               = _mm_mul_ps(fscal,dy33);
1814             tz               = _mm_mul_ps(fscal,dz33);
1815
1816             /* Update vectorial force */
1817             fix3             = _mm_add_ps(fix3,tx);
1818             fiy3             = _mm_add_ps(fiy3,ty);
1819             fiz3             = _mm_add_ps(fiz3,tz);
1820
1821             fjx3             = _mm_add_ps(fjx3,tx);
1822             fjy3             = _mm_add_ps(fjy3,ty);
1823             fjz3             = _mm_add_ps(fjz3,tz);
1824
1825             }
1826
1827             fjptrA             = f+j_coord_offsetA;
1828             fjptrB             = f+j_coord_offsetB;
1829             fjptrC             = f+j_coord_offsetC;
1830             fjptrD             = f+j_coord_offsetD;
1831
1832             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1833                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1834                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1835
1836             /* Inner loop uses 303 flops */
1837         }
1838
1839         if(jidx<j_index_end)
1840         {
1841
1842             /* Get j neighbor index, and coordinate index */
1843             jnrlistA         = jjnr[jidx];
1844             jnrlistB         = jjnr[jidx+1];
1845             jnrlistC         = jjnr[jidx+2];
1846             jnrlistD         = jjnr[jidx+3];
1847             /* Sign of each element will be negative for non-real atoms.
1848              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1849              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1850              */
1851             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1852             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1853             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1854             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1855             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1856             j_coord_offsetA  = DIM*jnrA;
1857             j_coord_offsetB  = DIM*jnrB;
1858             j_coord_offsetC  = DIM*jnrC;
1859             j_coord_offsetD  = DIM*jnrD;
1860
1861             /* load j atom coordinates */
1862             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1863                                               x+j_coord_offsetC,x+j_coord_offsetD,
1864                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1865                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1866
1867             /* Calculate displacement vector */
1868             dx00             = _mm_sub_ps(ix0,jx0);
1869             dy00             = _mm_sub_ps(iy0,jy0);
1870             dz00             = _mm_sub_ps(iz0,jz0);
1871             dx11             = _mm_sub_ps(ix1,jx1);
1872             dy11             = _mm_sub_ps(iy1,jy1);
1873             dz11             = _mm_sub_ps(iz1,jz1);
1874             dx12             = _mm_sub_ps(ix1,jx2);
1875             dy12             = _mm_sub_ps(iy1,jy2);
1876             dz12             = _mm_sub_ps(iz1,jz2);
1877             dx13             = _mm_sub_ps(ix1,jx3);
1878             dy13             = _mm_sub_ps(iy1,jy3);
1879             dz13             = _mm_sub_ps(iz1,jz3);
1880             dx21             = _mm_sub_ps(ix2,jx1);
1881             dy21             = _mm_sub_ps(iy2,jy1);
1882             dz21             = _mm_sub_ps(iz2,jz1);
1883             dx22             = _mm_sub_ps(ix2,jx2);
1884             dy22             = _mm_sub_ps(iy2,jy2);
1885             dz22             = _mm_sub_ps(iz2,jz2);
1886             dx23             = _mm_sub_ps(ix2,jx3);
1887             dy23             = _mm_sub_ps(iy2,jy3);
1888             dz23             = _mm_sub_ps(iz2,jz3);
1889             dx31             = _mm_sub_ps(ix3,jx1);
1890             dy31             = _mm_sub_ps(iy3,jy1);
1891             dz31             = _mm_sub_ps(iz3,jz1);
1892             dx32             = _mm_sub_ps(ix3,jx2);
1893             dy32             = _mm_sub_ps(iy3,jy2);
1894             dz32             = _mm_sub_ps(iz3,jz2);
1895             dx33             = _mm_sub_ps(ix3,jx3);
1896             dy33             = _mm_sub_ps(iy3,jy3);
1897             dz33             = _mm_sub_ps(iz3,jz3);
1898
1899             /* Calculate squared distance and things based on it */
1900             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1901             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1902             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1903             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1904             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1905             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1906             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1907             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1908             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1909             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1910
1911             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1912             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1913             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1914             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1915             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1916             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1917             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1918             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1919             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1920
1921             rinvsq00         = gmx_mm_inv_ps(rsq00);
1922             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1923             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1924             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1925             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1926             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1927             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1928             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1929             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1930             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1931
1932             fjx0             = _mm_setzero_ps();
1933             fjy0             = _mm_setzero_ps();
1934             fjz0             = _mm_setzero_ps();
1935             fjx1             = _mm_setzero_ps();
1936             fjy1             = _mm_setzero_ps();
1937             fjz1             = _mm_setzero_ps();
1938             fjx2             = _mm_setzero_ps();
1939             fjy2             = _mm_setzero_ps();
1940             fjz2             = _mm_setzero_ps();
1941             fjx3             = _mm_setzero_ps();
1942             fjy3             = _mm_setzero_ps();
1943             fjz3             = _mm_setzero_ps();
1944
1945             /**************************
1946              * CALCULATE INTERACTIONS *
1947              **************************/
1948
1949             if (gmx_mm_any_lt(rsq00,rcutoff2))
1950             {
1951
1952             /* LENNARD-JONES DISPERSION/REPULSION */
1953
1954             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1955             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1956
1957             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1958
1959             fscal            = fvdw;
1960
1961             fscal            = _mm_and_ps(fscal,cutoff_mask);
1962
1963             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1964
1965             /* Calculate temporary vectorial force */
1966             tx               = _mm_mul_ps(fscal,dx00);
1967             ty               = _mm_mul_ps(fscal,dy00);
1968             tz               = _mm_mul_ps(fscal,dz00);
1969
1970             /* Update vectorial force */
1971             fix0             = _mm_add_ps(fix0,tx);
1972             fiy0             = _mm_add_ps(fiy0,ty);
1973             fiz0             = _mm_add_ps(fiz0,tz);
1974
1975             fjx0             = _mm_add_ps(fjx0,tx);
1976             fjy0             = _mm_add_ps(fjy0,ty);
1977             fjz0             = _mm_add_ps(fjz0,tz);
1978
1979             }
1980
1981             /**************************
1982              * CALCULATE INTERACTIONS *
1983              **************************/
1984
1985             if (gmx_mm_any_lt(rsq11,rcutoff2))
1986             {
1987
1988             /* REACTION-FIELD ELECTROSTATICS */
1989             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1990
1991             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1992
1993             fscal            = felec;
1994
1995             fscal            = _mm_and_ps(fscal,cutoff_mask);
1996
1997             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1998
1999             /* Calculate temporary vectorial force */
2000             tx               = _mm_mul_ps(fscal,dx11);
2001             ty               = _mm_mul_ps(fscal,dy11);
2002             tz               = _mm_mul_ps(fscal,dz11);
2003
2004             /* Update vectorial force */
2005             fix1             = _mm_add_ps(fix1,tx);
2006             fiy1             = _mm_add_ps(fiy1,ty);
2007             fiz1             = _mm_add_ps(fiz1,tz);
2008
2009             fjx1             = _mm_add_ps(fjx1,tx);
2010             fjy1             = _mm_add_ps(fjy1,ty);
2011             fjz1             = _mm_add_ps(fjz1,tz);
2012
2013             }
2014
2015             /**************************
2016              * CALCULATE INTERACTIONS *
2017              **************************/
2018
2019             if (gmx_mm_any_lt(rsq12,rcutoff2))
2020             {
2021
2022             /* REACTION-FIELD ELECTROSTATICS */
2023             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2024
2025             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2026
2027             fscal            = felec;
2028
2029             fscal            = _mm_and_ps(fscal,cutoff_mask);
2030
2031             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2032
2033             /* Calculate temporary vectorial force */
2034             tx               = _mm_mul_ps(fscal,dx12);
2035             ty               = _mm_mul_ps(fscal,dy12);
2036             tz               = _mm_mul_ps(fscal,dz12);
2037
2038             /* Update vectorial force */
2039             fix1             = _mm_add_ps(fix1,tx);
2040             fiy1             = _mm_add_ps(fiy1,ty);
2041             fiz1             = _mm_add_ps(fiz1,tz);
2042
2043             fjx2             = _mm_add_ps(fjx2,tx);
2044             fjy2             = _mm_add_ps(fjy2,ty);
2045             fjz2             = _mm_add_ps(fjz2,tz);
2046
2047             }
2048
2049             /**************************
2050              * CALCULATE INTERACTIONS *
2051              **************************/
2052
2053             if (gmx_mm_any_lt(rsq13,rcutoff2))
2054             {
2055
2056             /* REACTION-FIELD ELECTROSTATICS */
2057             felec            = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
2058
2059             cutoff_mask      = _mm_cmplt_ps(rsq13,rcutoff2);
2060
2061             fscal            = felec;
2062
2063             fscal            = _mm_and_ps(fscal,cutoff_mask);
2064
2065             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2066
2067             /* Calculate temporary vectorial force */
2068             tx               = _mm_mul_ps(fscal,dx13);
2069             ty               = _mm_mul_ps(fscal,dy13);
2070             tz               = _mm_mul_ps(fscal,dz13);
2071
2072             /* Update vectorial force */
2073             fix1             = _mm_add_ps(fix1,tx);
2074             fiy1             = _mm_add_ps(fiy1,ty);
2075             fiz1             = _mm_add_ps(fiz1,tz);
2076
2077             fjx3             = _mm_add_ps(fjx3,tx);
2078             fjy3             = _mm_add_ps(fjy3,ty);
2079             fjz3             = _mm_add_ps(fjz3,tz);
2080
2081             }
2082
2083             /**************************
2084              * CALCULATE INTERACTIONS *
2085              **************************/
2086
2087             if (gmx_mm_any_lt(rsq21,rcutoff2))
2088             {
2089
2090             /* REACTION-FIELD ELECTROSTATICS */
2091             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2092
2093             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2094
2095             fscal            = felec;
2096
2097             fscal            = _mm_and_ps(fscal,cutoff_mask);
2098
2099             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2100
2101             /* Calculate temporary vectorial force */
2102             tx               = _mm_mul_ps(fscal,dx21);
2103             ty               = _mm_mul_ps(fscal,dy21);
2104             tz               = _mm_mul_ps(fscal,dz21);
2105
2106             /* Update vectorial force */
2107             fix2             = _mm_add_ps(fix2,tx);
2108             fiy2             = _mm_add_ps(fiy2,ty);
2109             fiz2             = _mm_add_ps(fiz2,tz);
2110
2111             fjx1             = _mm_add_ps(fjx1,tx);
2112             fjy1             = _mm_add_ps(fjy1,ty);
2113             fjz1             = _mm_add_ps(fjz1,tz);
2114
2115             }
2116
2117             /**************************
2118              * CALCULATE INTERACTIONS *
2119              **************************/
2120
2121             if (gmx_mm_any_lt(rsq22,rcutoff2))
2122             {
2123
2124             /* REACTION-FIELD ELECTROSTATICS */
2125             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2126
2127             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2128
2129             fscal            = felec;
2130
2131             fscal            = _mm_and_ps(fscal,cutoff_mask);
2132
2133             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2134
2135             /* Calculate temporary vectorial force */
2136             tx               = _mm_mul_ps(fscal,dx22);
2137             ty               = _mm_mul_ps(fscal,dy22);
2138             tz               = _mm_mul_ps(fscal,dz22);
2139
2140             /* Update vectorial force */
2141             fix2             = _mm_add_ps(fix2,tx);
2142             fiy2             = _mm_add_ps(fiy2,ty);
2143             fiz2             = _mm_add_ps(fiz2,tz);
2144
2145             fjx2             = _mm_add_ps(fjx2,tx);
2146             fjy2             = _mm_add_ps(fjy2,ty);
2147             fjz2             = _mm_add_ps(fjz2,tz);
2148
2149             }
2150
2151             /**************************
2152              * CALCULATE INTERACTIONS *
2153              **************************/
2154
2155             if (gmx_mm_any_lt(rsq23,rcutoff2))
2156             {
2157
2158             /* REACTION-FIELD ELECTROSTATICS */
2159             felec            = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
2160
2161             cutoff_mask      = _mm_cmplt_ps(rsq23,rcutoff2);
2162
2163             fscal            = felec;
2164
2165             fscal            = _mm_and_ps(fscal,cutoff_mask);
2166
2167             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2168
2169             /* Calculate temporary vectorial force */
2170             tx               = _mm_mul_ps(fscal,dx23);
2171             ty               = _mm_mul_ps(fscal,dy23);
2172             tz               = _mm_mul_ps(fscal,dz23);
2173
2174             /* Update vectorial force */
2175             fix2             = _mm_add_ps(fix2,tx);
2176             fiy2             = _mm_add_ps(fiy2,ty);
2177             fiz2             = _mm_add_ps(fiz2,tz);
2178
2179             fjx3             = _mm_add_ps(fjx3,tx);
2180             fjy3             = _mm_add_ps(fjy3,ty);
2181             fjz3             = _mm_add_ps(fjz3,tz);
2182
2183             }
2184
2185             /**************************
2186              * CALCULATE INTERACTIONS *
2187              **************************/
2188
2189             if (gmx_mm_any_lt(rsq31,rcutoff2))
2190             {
2191
2192             /* REACTION-FIELD ELECTROSTATICS */
2193             felec            = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
2194
2195             cutoff_mask      = _mm_cmplt_ps(rsq31,rcutoff2);
2196
2197             fscal            = felec;
2198
2199             fscal            = _mm_and_ps(fscal,cutoff_mask);
2200
2201             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2202
2203             /* Calculate temporary vectorial force */
2204             tx               = _mm_mul_ps(fscal,dx31);
2205             ty               = _mm_mul_ps(fscal,dy31);
2206             tz               = _mm_mul_ps(fscal,dz31);
2207
2208             /* Update vectorial force */
2209             fix3             = _mm_add_ps(fix3,tx);
2210             fiy3             = _mm_add_ps(fiy3,ty);
2211             fiz3             = _mm_add_ps(fiz3,tz);
2212
2213             fjx1             = _mm_add_ps(fjx1,tx);
2214             fjy1             = _mm_add_ps(fjy1,ty);
2215             fjz1             = _mm_add_ps(fjz1,tz);
2216
2217             }
2218
2219             /**************************
2220              * CALCULATE INTERACTIONS *
2221              **************************/
2222
2223             if (gmx_mm_any_lt(rsq32,rcutoff2))
2224             {
2225
2226             /* REACTION-FIELD ELECTROSTATICS */
2227             felec            = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
2228
2229             cutoff_mask      = _mm_cmplt_ps(rsq32,rcutoff2);
2230
2231             fscal            = felec;
2232
2233             fscal            = _mm_and_ps(fscal,cutoff_mask);
2234
2235             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2236
2237             /* Calculate temporary vectorial force */
2238             tx               = _mm_mul_ps(fscal,dx32);
2239             ty               = _mm_mul_ps(fscal,dy32);
2240             tz               = _mm_mul_ps(fscal,dz32);
2241
2242             /* Update vectorial force */
2243             fix3             = _mm_add_ps(fix3,tx);
2244             fiy3             = _mm_add_ps(fiy3,ty);
2245             fiz3             = _mm_add_ps(fiz3,tz);
2246
2247             fjx2             = _mm_add_ps(fjx2,tx);
2248             fjy2             = _mm_add_ps(fjy2,ty);
2249             fjz2             = _mm_add_ps(fjz2,tz);
2250
2251             }
2252
2253             /**************************
2254              * CALCULATE INTERACTIONS *
2255              **************************/
2256
2257             if (gmx_mm_any_lt(rsq33,rcutoff2))
2258             {
2259
2260             /* REACTION-FIELD ELECTROSTATICS */
2261             felec            = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2262
2263             cutoff_mask      = _mm_cmplt_ps(rsq33,rcutoff2);
2264
2265             fscal            = felec;
2266
2267             fscal            = _mm_and_ps(fscal,cutoff_mask);
2268
2269             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2270
2271             /* Calculate temporary vectorial force */
2272             tx               = _mm_mul_ps(fscal,dx33);
2273             ty               = _mm_mul_ps(fscal,dy33);
2274             tz               = _mm_mul_ps(fscal,dz33);
2275
2276             /* Update vectorial force */
2277             fix3             = _mm_add_ps(fix3,tx);
2278             fiy3             = _mm_add_ps(fiy3,ty);
2279             fiz3             = _mm_add_ps(fiz3,tz);
2280
2281             fjx3             = _mm_add_ps(fjx3,tx);
2282             fjy3             = _mm_add_ps(fjy3,ty);
2283             fjz3             = _mm_add_ps(fjz3,tz);
2284
2285             }
2286
2287             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2288             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2289             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2290             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2291
2292             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2293                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2294                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2295
2296             /* Inner loop uses 303 flops */
2297         }
2298
2299         /* End of innermost loop */
2300
2301         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2302                                               f+i_coord_offset,fshift+i_shift_offset);
2303
2304         /* Increment number of inner iterations */
2305         inneriter                  += j_index_end - j_index_start;
2306
2307         /* Outer loop uses 24 flops */
2308     }
2309
2310     /* Increment number of outer iterations */
2311     outeriter        += nri;
2312
2313     /* Update outer/inner flops */
2314
2315     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*303);
2316 }