src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_sse4_1_single.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2012,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
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  17  * Lesser General Public License for more details.
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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
  37  */
  38 #include "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 #include "gromacs/simd/math_x86_sse4_1_single.h"
  48 #include "kernelutil_x86_sse4_1_single.h"
  49
  50 /*
  51  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse4_1_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            LennardJones
  54  * Geometry:                   Water3-Water3
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_VF_sse4_1_single
  59                     (t_nblist                    * gmx_restrict       nlist,
  60                      rvec                        * gmx_restrict          xx,
  61                      rvec                        * gmx_restrict          ff,
  62                      t_forcerec                  * gmx_restrict          fr,
  63                      t_mdatoms                   * gmx_restrict     mdatoms,
  64                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  65                      t_nrnb                      * gmx_restrict        nrnb)
  66 {
  67     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  68      * just 0 for non-waters.
  69      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  70      * jnr indices corresponding to data put in the four positions in the SIMD register.
  71      */
  72     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  73     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  74     int              jnrA,jnrB,jnrC,jnrD;
  75     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  76     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  77     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  78     real             rcutoff_scalar;
  79     real             *shiftvec,*fshift,*x,*f;
  80     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  81     real             scratch[4*DIM];
  82     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  83     int              vdwioffset0;
  84     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  85     int              vdwioffset1;
  86     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  87     int              vdwioffset2;
  88     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  89     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  90     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  91     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  92     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  93     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  94     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  95     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  96     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
  97     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
  98     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
  99     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 100     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 101     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
 102     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 103     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 104     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 105     real             *charge;
 106     int              nvdwtype;
 107     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 108     int              *vdwtype;
 109     real             *vdwparam;
 110     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 111     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 112     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 113     real             rswitch_scalar,d_scalar;
 114     __m128           dummy_mask,cutoff_mask;
 115     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 116     __m128           one     = _mm_set1_ps(1.0);
 117     __m128           two     = _mm_set1_ps(2.0);
 118     x                = xx[0];
 119     f                = ff[0];
 120
 121     nri              = nlist->nri;
 122     iinr             = nlist->iinr;
 123     jindex           = nlist->jindex;
 124     jjnr             = nlist->jjnr;
 125     shiftidx         = nlist->shift;
 126     gid              = nlist->gid;
 127     shiftvec         = fr->shift_vec[0];
 128     fshift           = fr->fshift[0];
 129     facel            = _mm_set1_ps(fr->epsfac);
 130     charge           = mdatoms->chargeA;
 131     krf              = _mm_set1_ps(fr->ic->k_rf);
 132     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 133     crf              = _mm_set1_ps(fr->ic->c_rf);
 134     nvdwtype         = fr->ntype;
 135     vdwparam         = fr->nbfp;
 136     vdwtype          = mdatoms->typeA;
 137
 138     /* Setup water-specific parameters */
 139     inr              = nlist->iinr[0];
 140     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
 141     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 142     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 143     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 144
 145     jq0              = _mm_set1_ps(charge[inr+0]);
 146     jq1              = _mm_set1_ps(charge[inr+1]);
 147     jq2              = _mm_set1_ps(charge[inr+2]);
 148     vdwjidx0A        = 2*vdwtype[inr+0];
 149     qq00             = _mm_mul_ps(iq0,jq0);
 150     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 151     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 152     qq01             = _mm_mul_ps(iq0,jq1);
 153     qq02             = _mm_mul_ps(iq0,jq2);
 154     qq10             = _mm_mul_ps(iq1,jq0);
 155     qq11             = _mm_mul_ps(iq1,jq1);
 156     qq12             = _mm_mul_ps(iq1,jq2);
 157     qq20             = _mm_mul_ps(iq2,jq0);
 158     qq21             = _mm_mul_ps(iq2,jq1);
 159     qq22             = _mm_mul_ps(iq2,jq2);
 160
 161     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 162     rcutoff_scalar   = fr->rcoulomb;
 163     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 164     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 165
 166     rswitch_scalar   = fr->rvdw_switch;
 167     rswitch          = _mm_set1_ps(rswitch_scalar);
 168     /* Setup switch parameters */
 169     d_scalar         = rcutoff_scalar-rswitch_scalar;
 170     d                = _mm_set1_ps(d_scalar);
 171     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
 172     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 173     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 174     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
 175     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
 176     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
 177
 178     /* Avoid stupid compiler warnings */
 179     jnrA = jnrB = jnrC = jnrD = 0;
 180     j_coord_offsetA = 0;
 181     j_coord_offsetB = 0;
 182     j_coord_offsetC = 0;
 183     j_coord_offsetD = 0;
 184
 185     outeriter        = 0;
 186     inneriter        = 0;
 187
 188     for(iidx=0;iidx<4*DIM;iidx++)
 189     {
 190         scratch[iidx] = 0.0;
 191     }
 192
 193     /* Start outer loop over neighborlists */
 194     for(iidx=0; iidx<nri; iidx++)
 195     {
 196         /* Load shift vector for this list */
 197         i_shift_offset   = DIM*shiftidx[iidx];
 198
 199         /* Load limits for loop over neighbors */
 200         j_index_start    = jindex[iidx];
 201         j_index_end      = jindex[iidx+1];
 202
 203         /* Get outer coordinate index */
 204         inr              = iinr[iidx];
 205         i_coord_offset   = DIM*inr;
 206
 207         /* Load i particle coords and add shift vector */
 208         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 209                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
 210
 211         fix0             = _mm_setzero_ps();
 212         fiy0             = _mm_setzero_ps();
 213         fiz0             = _mm_setzero_ps();
 214         fix1             = _mm_setzero_ps();
 215         fiy1             = _mm_setzero_ps();
 216         fiz1             = _mm_setzero_ps();
 217         fix2             = _mm_setzero_ps();
 218         fiy2             = _mm_setzero_ps();
 219         fiz2             = _mm_setzero_ps();
 220
 221         /* Reset potential sums */
 222         velecsum         = _mm_setzero_ps();
 223         vvdwsum          = _mm_setzero_ps();
 224
 225         /* Start inner kernel loop */
 226         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 227         {
 228
 229             /* Get j neighbor index, and coordinate index */
 230             jnrA             = jjnr[jidx];
 231             jnrB             = jjnr[jidx+1];
 232             jnrC             = jjnr[jidx+2];
 233             jnrD             = jjnr[jidx+3];
 234             j_coord_offsetA  = DIM*jnrA;
 235             j_coord_offsetB  = DIM*jnrB;
 236             j_coord_offsetC  = DIM*jnrC;
 237             j_coord_offsetD  = DIM*jnrD;
 238
 239             /* load j atom coordinates */
 240             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 241                                               x+j_coord_offsetC,x+j_coord_offsetD,
 242                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 243
 244             /* Calculate displacement vector */
 245             dx00             = _mm_sub_ps(ix0,jx0);
 246             dy00             = _mm_sub_ps(iy0,jy0);
 247             dz00             = _mm_sub_ps(iz0,jz0);
 248             dx01             = _mm_sub_ps(ix0,jx1);
 249             dy01             = _mm_sub_ps(iy0,jy1);
 250             dz01             = _mm_sub_ps(iz0,jz1);
 251             dx02             = _mm_sub_ps(ix0,jx2);
 252             dy02             = _mm_sub_ps(iy0,jy2);
 253             dz02             = _mm_sub_ps(iz0,jz2);
 254             dx10             = _mm_sub_ps(ix1,jx0);
 255             dy10             = _mm_sub_ps(iy1,jy0);
 256             dz10             = _mm_sub_ps(iz1,jz0);
 257             dx11             = _mm_sub_ps(ix1,jx1);
 258             dy11             = _mm_sub_ps(iy1,jy1);
 259             dz11             = _mm_sub_ps(iz1,jz1);
 260             dx12             = _mm_sub_ps(ix1,jx2);
 261             dy12             = _mm_sub_ps(iy1,jy2);
 262             dz12             = _mm_sub_ps(iz1,jz2);
 263             dx20             = _mm_sub_ps(ix2,jx0);
 264             dy20             = _mm_sub_ps(iy2,jy0);
 265             dz20             = _mm_sub_ps(iz2,jz0);
 266             dx21             = _mm_sub_ps(ix2,jx1);
 267             dy21             = _mm_sub_ps(iy2,jy1);
 268             dz21             = _mm_sub_ps(iz2,jz1);
 269             dx22             = _mm_sub_ps(ix2,jx2);
 270             dy22             = _mm_sub_ps(iy2,jy2);
 271             dz22             = _mm_sub_ps(iz2,jz2);
 272
 273             /* Calculate squared distance and things based on it */
 274             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 275             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 276             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 277             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 278             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 279             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 280             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 281             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 282             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 283
 284             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 285             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 286             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 287             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 288             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 289             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 290             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 291             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 292             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 293
 294             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 295             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 296             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 297             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 298             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 299             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 300             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 301             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 302             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 303
 304             fjx0             = _mm_setzero_ps();
 305             fjy0             = _mm_setzero_ps();
 306             fjz0             = _mm_setzero_ps();
 307             fjx1             = _mm_setzero_ps();
 308             fjy1             = _mm_setzero_ps();
 309             fjz1             = _mm_setzero_ps();
 310             fjx2             = _mm_setzero_ps();
 311             fjy2             = _mm_setzero_ps();
 312             fjz2             = _mm_setzero_ps();
 313
 314             /**************************
 315              * CALCULATE INTERACTIONS *
 316              **************************/
 317
 318             if (gmx_mm_any_lt(rsq00,rcutoff2))
 319             {
 320
 321             r00              = _mm_mul_ps(rsq00,rinv00);
 322
 323             /* REACTION-FIELD ELECTROSTATICS */
 324             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 325             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 326
 327             /* LENNARD-JONES DISPERSION/REPULSION */
 328
 329             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 330             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 331             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 332             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 333             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 334
 335             d                = _mm_sub_ps(r00,rswitch);
 336             d                = _mm_max_ps(d,_mm_setzero_ps());
 337             d2               = _mm_mul_ps(d,d);
 338             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 339
 340             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 341
 342             /* Evaluate switch function */
 343             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 344             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 345             vvdw             = _mm_mul_ps(vvdw,sw);
 346             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 347
 348             /* Update potential sum for this i atom from the interaction with this j atom. */
 349             velec            = _mm_and_ps(velec,cutoff_mask);
 350             velecsum         = _mm_add_ps(velecsum,velec);
 351             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 352             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 353
 354             fscal            = _mm_add_ps(felec,fvdw);
 355
 356             fscal            = _mm_and_ps(fscal,cutoff_mask);
 357
 358             /* Calculate temporary vectorial force */
 359             tx               = _mm_mul_ps(fscal,dx00);
 360             ty               = _mm_mul_ps(fscal,dy00);
 361             tz               = _mm_mul_ps(fscal,dz00);
 362
 363             /* Update vectorial force */
 364             fix0             = _mm_add_ps(fix0,tx);
 365             fiy0             = _mm_add_ps(fiy0,ty);
 366             fiz0             = _mm_add_ps(fiz0,tz);
 367
 368             fjx0             = _mm_add_ps(fjx0,tx);
 369             fjy0             = _mm_add_ps(fjy0,ty);
 370             fjz0             = _mm_add_ps(fjz0,tz);
 371
 372             }
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             if (gmx_mm_any_lt(rsq01,rcutoff2))
 379             {
 380
 381             /* REACTION-FIELD ELECTROSTATICS */
 382             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 383             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 384
 385             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 386
 387             /* Update potential sum for this i atom from the interaction with this j atom. */
 388             velec            = _mm_and_ps(velec,cutoff_mask);
 389             velecsum         = _mm_add_ps(velecsum,velec);
 390
 391             fscal            = felec;
 392
 393             fscal            = _mm_and_ps(fscal,cutoff_mask);
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = _mm_mul_ps(fscal,dx01);
 397             ty               = _mm_mul_ps(fscal,dy01);
 398             tz               = _mm_mul_ps(fscal,dz01);
 399
 400             /* Update vectorial force */
 401             fix0             = _mm_add_ps(fix0,tx);
 402             fiy0             = _mm_add_ps(fiy0,ty);
 403             fiz0             = _mm_add_ps(fiz0,tz);
 404
 405             fjx1             = _mm_add_ps(fjx1,tx);
 406             fjy1             = _mm_add_ps(fjy1,ty);
 407             fjz1             = _mm_add_ps(fjz1,tz);
 408
 409             }
 410
 411             /**************************
 412              * CALCULATE INTERACTIONS *
 413              **************************/
 414
 415             if (gmx_mm_any_lt(rsq02,rcutoff2))
 416             {
 417
 418             /* REACTION-FIELD ELECTROSTATICS */
 419             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 420             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 421
 422             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 423
 424             /* Update potential sum for this i atom from the interaction with this j atom. */
 425             velec            = _mm_and_ps(velec,cutoff_mask);
 426             velecsum         = _mm_add_ps(velecsum,velec);
 427
 428             fscal            = felec;
 429
 430             fscal            = _mm_and_ps(fscal,cutoff_mask);
 431
 432             /* Calculate temporary vectorial force */
 433             tx               = _mm_mul_ps(fscal,dx02);
 434             ty               = _mm_mul_ps(fscal,dy02);
 435             tz               = _mm_mul_ps(fscal,dz02);
 436
 437             /* Update vectorial force */
 438             fix0             = _mm_add_ps(fix0,tx);
 439             fiy0             = _mm_add_ps(fiy0,ty);
 440             fiz0             = _mm_add_ps(fiz0,tz);
 441
 442             fjx2             = _mm_add_ps(fjx2,tx);
 443             fjy2             = _mm_add_ps(fjy2,ty);
 444             fjz2             = _mm_add_ps(fjz2,tz);
 445
 446             }
 447
 448             /**************************
 449              * CALCULATE INTERACTIONS *
 450              **************************/
 451
 452             if (gmx_mm_any_lt(rsq10,rcutoff2))
 453             {
 454
 455             /* REACTION-FIELD ELECTROSTATICS */
 456             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 457             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 458
 459             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 460
 461             /* Update potential sum for this i atom from the interaction with this j atom. */
 462             velec            = _mm_and_ps(velec,cutoff_mask);
 463             velecsum         = _mm_add_ps(velecsum,velec);
 464
 465             fscal            = felec;
 466
 467             fscal            = _mm_and_ps(fscal,cutoff_mask);
 468
 469             /* Calculate temporary vectorial force */
 470             tx               = _mm_mul_ps(fscal,dx10);
 471             ty               = _mm_mul_ps(fscal,dy10);
 472             tz               = _mm_mul_ps(fscal,dz10);
 473
 474             /* Update vectorial force */
 475             fix1             = _mm_add_ps(fix1,tx);
 476             fiy1             = _mm_add_ps(fiy1,ty);
 477             fiz1             = _mm_add_ps(fiz1,tz);
 478
 479             fjx0             = _mm_add_ps(fjx0,tx);
 480             fjy0             = _mm_add_ps(fjy0,ty);
 481             fjz0             = _mm_add_ps(fjz0,tz);
 482
 483             }
 484
 485             /**************************
 486              * CALCULATE INTERACTIONS *
 487              **************************/
 488
 489             if (gmx_mm_any_lt(rsq11,rcutoff2))
 490             {
 491
 492             /* REACTION-FIELD ELECTROSTATICS */
 493             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 494             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 495
 496             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 497
 498             /* Update potential sum for this i atom from the interaction with this j atom. */
 499             velec            = _mm_and_ps(velec,cutoff_mask);
 500             velecsum         = _mm_add_ps(velecsum,velec);
 501
 502             fscal            = felec;
 503
 504             fscal            = _mm_and_ps(fscal,cutoff_mask);
 505
 506             /* Calculate temporary vectorial force */
 507             tx               = _mm_mul_ps(fscal,dx11);
 508             ty               = _mm_mul_ps(fscal,dy11);
 509             tz               = _mm_mul_ps(fscal,dz11);
 510
 511             /* Update vectorial force */
 512             fix1             = _mm_add_ps(fix1,tx);
 513             fiy1             = _mm_add_ps(fiy1,ty);
 514             fiz1             = _mm_add_ps(fiz1,tz);
 515
 516             fjx1             = _mm_add_ps(fjx1,tx);
 517             fjy1             = _mm_add_ps(fjy1,ty);
 518             fjz1             = _mm_add_ps(fjz1,tz);
 519
 520             }
 521
 522             /**************************
 523              * CALCULATE INTERACTIONS *
 524              **************************/
 525
 526             if (gmx_mm_any_lt(rsq12,rcutoff2))
 527             {
 528
 529             /* REACTION-FIELD ELECTROSTATICS */
 530             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
 531             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
 532
 533             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
 534
 535             /* Update potential sum for this i atom from the interaction with this j atom. */
 536             velec            = _mm_and_ps(velec,cutoff_mask);
 537             velecsum         = _mm_add_ps(velecsum,velec);
 538
 539             fscal            = felec;
 540
 541             fscal            = _mm_and_ps(fscal,cutoff_mask);
 542
 543             /* Calculate temporary vectorial force */
 544             tx               = _mm_mul_ps(fscal,dx12);
 545             ty               = _mm_mul_ps(fscal,dy12);
 546             tz               = _mm_mul_ps(fscal,dz12);
 547
 548             /* Update vectorial force */
 549             fix1             = _mm_add_ps(fix1,tx);
 550             fiy1             = _mm_add_ps(fiy1,ty);
 551             fiz1             = _mm_add_ps(fiz1,tz);
 552
 553             fjx2             = _mm_add_ps(fjx2,tx);
 554             fjy2             = _mm_add_ps(fjy2,ty);
 555             fjz2             = _mm_add_ps(fjz2,tz);
 556
 557             }
 558
 559             /**************************
 560              * CALCULATE INTERACTIONS *
 561              **************************/
 562
 563             if (gmx_mm_any_lt(rsq20,rcutoff2))
 564             {
 565
 566             /* REACTION-FIELD ELECTROSTATICS */
 567             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
 568             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
 569
 570             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
 571
 572             /* Update potential sum for this i atom from the interaction with this j atom. */
 573             velec            = _mm_and_ps(velec,cutoff_mask);
 574             velecsum         = _mm_add_ps(velecsum,velec);
 575
 576             fscal            = felec;
 577
 578             fscal            = _mm_and_ps(fscal,cutoff_mask);
 579
 580             /* Calculate temporary vectorial force */
 581             tx               = _mm_mul_ps(fscal,dx20);
 582             ty               = _mm_mul_ps(fscal,dy20);
 583             tz               = _mm_mul_ps(fscal,dz20);
 584
 585             /* Update vectorial force */
 586             fix2             = _mm_add_ps(fix2,tx);
 587             fiy2             = _mm_add_ps(fiy2,ty);
 588             fiz2             = _mm_add_ps(fiz2,tz);
 589
 590             fjx0             = _mm_add_ps(fjx0,tx);
 591             fjy0             = _mm_add_ps(fjy0,ty);
 592             fjz0             = _mm_add_ps(fjz0,tz);
 593
 594             }
 595
 596             /**************************
 597              * CALCULATE INTERACTIONS *
 598              **************************/
 599
 600             if (gmx_mm_any_lt(rsq21,rcutoff2))
 601             {
 602
 603             /* REACTION-FIELD ELECTROSTATICS */
 604             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
 605             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
 606
 607             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
 608
 609             /* Update potential sum for this i atom from the interaction with this j atom. */
 610             velec            = _mm_and_ps(velec,cutoff_mask);
 611             velecsum         = _mm_add_ps(velecsum,velec);
 612
 613             fscal            = felec;
 614
 615             fscal            = _mm_and_ps(fscal,cutoff_mask);
 616
 617             /* Calculate temporary vectorial force */
 618             tx               = _mm_mul_ps(fscal,dx21);
 619             ty               = _mm_mul_ps(fscal,dy21);
 620             tz               = _mm_mul_ps(fscal,dz21);
 621
 622             /* Update vectorial force */
 623             fix2             = _mm_add_ps(fix2,tx);
 624             fiy2             = _mm_add_ps(fiy2,ty);
 625             fiz2             = _mm_add_ps(fiz2,tz);
 626
 627             fjx1             = _mm_add_ps(fjx1,tx);
 628             fjy1             = _mm_add_ps(fjy1,ty);
 629             fjz1             = _mm_add_ps(fjz1,tz);
 630
 631             }
 632
 633             /**************************
 634              * CALCULATE INTERACTIONS *
 635              **************************/
 636
 637             if (gmx_mm_any_lt(rsq22,rcutoff2))
 638             {
 639
 640             /* REACTION-FIELD ELECTROSTATICS */
 641             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
 642             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
 643
 644             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
 645
 646             /* Update potential sum for this i atom from the interaction with this j atom. */
 647             velec            = _mm_and_ps(velec,cutoff_mask);
 648             velecsum         = _mm_add_ps(velecsum,velec);
 649
 650             fscal            = felec;
 651
 652             fscal            = _mm_and_ps(fscal,cutoff_mask);
 653
 654             /* Calculate temporary vectorial force */
 655             tx               = _mm_mul_ps(fscal,dx22);
 656             ty               = _mm_mul_ps(fscal,dy22);
 657             tz               = _mm_mul_ps(fscal,dz22);
 658
 659             /* Update vectorial force */
 660             fix2             = _mm_add_ps(fix2,tx);
 661             fiy2             = _mm_add_ps(fiy2,ty);
 662             fiz2             = _mm_add_ps(fiz2,tz);
 663
 664             fjx2             = _mm_add_ps(fjx2,tx);
 665             fjy2             = _mm_add_ps(fjy2,ty);
 666             fjz2             = _mm_add_ps(fjz2,tz);
 667
 668             }
 669
 670             fjptrA             = f+j_coord_offsetA;
 671             fjptrB             = f+j_coord_offsetB;
 672             fjptrC             = f+j_coord_offsetC;
 673             fjptrD             = f+j_coord_offsetD;
 674
 675             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 676                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
 677
 678             /* Inner loop uses 358 flops */
 679         }
 680
 681         if(jidx<j_index_end)
 682         {
 683
 684             /* Get j neighbor index, and coordinate index */
 685             jnrlistA         = jjnr[jidx];
 686             jnrlistB         = jjnr[jidx+1];
 687             jnrlistC         = jjnr[jidx+2];
 688             jnrlistD         = jjnr[jidx+3];
 689             /* Sign of each element will be negative for non-real atoms.
 690              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 691              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 692              */
 693             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 694             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 695             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 696             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 697             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 698             j_coord_offsetA  = DIM*jnrA;
 699             j_coord_offsetB  = DIM*jnrB;
 700             j_coord_offsetC  = DIM*jnrC;
 701             j_coord_offsetD  = DIM*jnrD;
 702
 703             /* load j atom coordinates */
 704             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 705                                               x+j_coord_offsetC,x+j_coord_offsetD,
 706                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
 707
 708             /* Calculate displacement vector */
 709             dx00             = _mm_sub_ps(ix0,jx0);
 710             dy00             = _mm_sub_ps(iy0,jy0);
 711             dz00             = _mm_sub_ps(iz0,jz0);
 712             dx01             = _mm_sub_ps(ix0,jx1);
 713             dy01             = _mm_sub_ps(iy0,jy1);
 714             dz01             = _mm_sub_ps(iz0,jz1);
 715             dx02             = _mm_sub_ps(ix0,jx2);
 716             dy02             = _mm_sub_ps(iy0,jy2);
 717             dz02             = _mm_sub_ps(iz0,jz2);
 718             dx10             = _mm_sub_ps(ix1,jx0);
 719             dy10             = _mm_sub_ps(iy1,jy0);
 720             dz10             = _mm_sub_ps(iz1,jz0);
 721             dx11             = _mm_sub_ps(ix1,jx1);
 722             dy11             = _mm_sub_ps(iy1,jy1);
 723             dz11             = _mm_sub_ps(iz1,jz1);
 724             dx12             = _mm_sub_ps(ix1,jx2);
 725             dy12             = _mm_sub_ps(iy1,jy2);
 726             dz12             = _mm_sub_ps(iz1,jz2);
 727             dx20             = _mm_sub_ps(ix2,jx0);
 728             dy20             = _mm_sub_ps(iy2,jy0);
 729             dz20             = _mm_sub_ps(iz2,jz0);
 730             dx21             = _mm_sub_ps(ix2,jx1);
 731             dy21             = _mm_sub_ps(iy2,jy1);
 732             dz21             = _mm_sub_ps(iz2,jz1);
 733             dx22             = _mm_sub_ps(ix2,jx2);
 734             dy22             = _mm_sub_ps(iy2,jy2);
 735             dz22             = _mm_sub_ps(iz2,jz2);
 736
 737             /* Calculate squared distance and things based on it */
 738             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 739             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
 740             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
 741             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
 742             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 743             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 744             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
 745             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 746             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 747
 748             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 749             rinv01           = gmx_mm_invsqrt_ps(rsq01);
 750             rinv02           = gmx_mm_invsqrt_ps(rsq02);
 751             rinv10           = gmx_mm_invsqrt_ps(rsq10);
 752             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 753             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 754             rinv20           = gmx_mm_invsqrt_ps(rsq20);
 755             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 756             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 757
 758             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 759             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
 760             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
 761             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
 762             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 763             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 764             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
 765             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 766             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 767
 768             fjx0             = _mm_setzero_ps();
 769             fjy0             = _mm_setzero_ps();
 770             fjz0             = _mm_setzero_ps();
 771             fjx1             = _mm_setzero_ps();
 772             fjy1             = _mm_setzero_ps();
 773             fjz1             = _mm_setzero_ps();
 774             fjx2             = _mm_setzero_ps();
 775             fjy2             = _mm_setzero_ps();
 776             fjz2             = _mm_setzero_ps();
 777
 778             /**************************
 779              * CALCULATE INTERACTIONS *
 780              **************************/
 781
 782             if (gmx_mm_any_lt(rsq00,rcutoff2))
 783             {
 784
 785             r00              = _mm_mul_ps(rsq00,rinv00);
 786             r00              = _mm_andnot_ps(dummy_mask,r00);
 787
 788             /* REACTION-FIELD ELECTROSTATICS */
 789             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 790             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 791
 792             /* LENNARD-JONES DISPERSION/REPULSION */
 793
 794             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 795             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 796             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 797             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 798             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 799
 800             d                = _mm_sub_ps(r00,rswitch);
 801             d                = _mm_max_ps(d,_mm_setzero_ps());
 802             d2               = _mm_mul_ps(d,d);
 803             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
 804
 805             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
 806
 807             /* Evaluate switch function */
 808             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 809             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
 810             vvdw             = _mm_mul_ps(vvdw,sw);
 811             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 812
 813             /* Update potential sum for this i atom from the interaction with this j atom. */
 814             velec            = _mm_and_ps(velec,cutoff_mask);
 815             velec            = _mm_andnot_ps(dummy_mask,velec);
 816             velecsum         = _mm_add_ps(velecsum,velec);
 817             vvdw             = _mm_and_ps(vvdw,cutoff_mask);
 818             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 819             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 820
 821             fscal            = _mm_add_ps(felec,fvdw);
 822
 823             fscal            = _mm_and_ps(fscal,cutoff_mask);
 824
 825             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 826
 827             /* Calculate temporary vectorial force */
 828             tx               = _mm_mul_ps(fscal,dx00);
 829             ty               = _mm_mul_ps(fscal,dy00);
 830             tz               = _mm_mul_ps(fscal,dz00);
 831
 832             /* Update vectorial force */
 833             fix0             = _mm_add_ps(fix0,tx);
 834             fiy0             = _mm_add_ps(fiy0,ty);
 835             fiz0             = _mm_add_ps(fiz0,tz);
 836
 837             fjx0             = _mm_add_ps(fjx0,tx);
 838             fjy0             = _mm_add_ps(fjy0,ty);
 839             fjz0             = _mm_add_ps(fjz0,tz);
 840
 841             }
 842
 843             /**************************
 844              * CALCULATE INTERACTIONS *
 845              **************************/
 846
 847             if (gmx_mm_any_lt(rsq01,rcutoff2))
 848             {
 849
 850             /* REACTION-FIELD ELECTROSTATICS */
 851             velec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_add_ps(rinv01,_mm_mul_ps(krf,rsq01)),crf));
 852             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
 853
 854             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
 855
 856             /* Update potential sum for this i atom from the interaction with this j atom. */
 857             velec            = _mm_and_ps(velec,cutoff_mask);
 858             velec            = _mm_andnot_ps(dummy_mask,velec);
 859             velecsum         = _mm_add_ps(velecsum,velec);
 860
 861             fscal            = felec;
 862
 863             fscal            = _mm_and_ps(fscal,cutoff_mask);
 864
 865             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 866
 867             /* Calculate temporary vectorial force */
 868             tx               = _mm_mul_ps(fscal,dx01);
 869             ty               = _mm_mul_ps(fscal,dy01);
 870             tz               = _mm_mul_ps(fscal,dz01);
 871
 872             /* Update vectorial force */
 873             fix0             = _mm_add_ps(fix0,tx);
 874             fiy0             = _mm_add_ps(fiy0,ty);
 875             fiz0             = _mm_add_ps(fiz0,tz);
 876
 877             fjx1             = _mm_add_ps(fjx1,tx);
 878             fjy1             = _mm_add_ps(fjy1,ty);
 879             fjz1             = _mm_add_ps(fjz1,tz);
 880
 881             }
 882
 883             /**************************
 884              * CALCULATE INTERACTIONS *
 885              **************************/
 886
 887             if (gmx_mm_any_lt(rsq02,rcutoff2))
 888             {
 889
 890             /* REACTION-FIELD ELECTROSTATICS */
 891             velec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_add_ps(rinv02,_mm_mul_ps(krf,rsq02)),crf));
 892             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
 893
 894             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
 895
 896             /* Update potential sum for this i atom from the interaction with this j atom. */
 897             velec            = _mm_and_ps(velec,cutoff_mask);
 898             velec            = _mm_andnot_ps(dummy_mask,velec);
 899             velecsum         = _mm_add_ps(velecsum,velec);
 900
 901             fscal            = felec;
 902
 903             fscal            = _mm_and_ps(fscal,cutoff_mask);
 904
 905             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 906
 907             /* Calculate temporary vectorial force */
 908             tx               = _mm_mul_ps(fscal,dx02);
 909             ty               = _mm_mul_ps(fscal,dy02);
 910             tz               = _mm_mul_ps(fscal,dz02);
 911
 912             /* Update vectorial force */
 913             fix0             = _mm_add_ps(fix0,tx);
 914             fiy0             = _mm_add_ps(fiy0,ty);
 915             fiz0             = _mm_add_ps(fiz0,tz);
 916
 917             fjx2             = _mm_add_ps(fjx2,tx);
 918             fjy2             = _mm_add_ps(fjy2,ty);
 919             fjz2             = _mm_add_ps(fjz2,tz);
 920
 921             }
 922
 923             /**************************
 924              * CALCULATE INTERACTIONS *
 925              **************************/
 926
 927             if (gmx_mm_any_lt(rsq10,rcutoff2))
 928             {
 929
 930             /* REACTION-FIELD ELECTROSTATICS */
 931             velec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_add_ps(rinv10,_mm_mul_ps(krf,rsq10)),crf));
 932             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
 933
 934             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
 935
 936             /* Update potential sum for this i atom from the interaction with this j atom. */
 937             velec            = _mm_and_ps(velec,cutoff_mask);
 938             velec            = _mm_andnot_ps(dummy_mask,velec);
 939             velecsum         = _mm_add_ps(velecsum,velec);
 940
 941             fscal            = felec;
 942
 943             fscal            = _mm_and_ps(fscal,cutoff_mask);
 944
 945             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 946
 947             /* Calculate temporary vectorial force */
 948             tx               = _mm_mul_ps(fscal,dx10);
 949             ty               = _mm_mul_ps(fscal,dy10);
 950             tz               = _mm_mul_ps(fscal,dz10);
 951
 952             /* Update vectorial force */
 953             fix1             = _mm_add_ps(fix1,tx);
 954             fiy1             = _mm_add_ps(fiy1,ty);
 955             fiz1             = _mm_add_ps(fiz1,tz);
 956
 957             fjx0             = _mm_add_ps(fjx0,tx);
 958             fjy0             = _mm_add_ps(fjy0,ty);
 959             fjz0             = _mm_add_ps(fjz0,tz);
 960
 961             }
 962
 963             /**************************
 964              * CALCULATE INTERACTIONS *
 965              **************************/
 966
 967             if (gmx_mm_any_lt(rsq11,rcutoff2))
 968             {
 969
 970             /* REACTION-FIELD ELECTROSTATICS */
 971             velec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
 972             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
 973
 974             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
 975
 976             /* Update potential sum for this i atom from the interaction with this j atom. */
 977             velec            = _mm_and_ps(velec,cutoff_mask);
 978             velec            = _mm_andnot_ps(dummy_mask,velec);
 979             velecsum         = _mm_add_ps(velecsum,velec);
 980
 981             fscal            = felec;
 982
 983             fscal            = _mm_and_ps(fscal,cutoff_mask);
 984
 985             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 986
 987             /* Calculate temporary vectorial force */
 988             tx               = _mm_mul_ps(fscal,dx11);
 989             ty               = _mm_mul_ps(fscal,dy11);
 990             tz               = _mm_mul_ps(fscal,dz11);
 991
 992             /* Update vectorial force */
 993             fix1             = _mm_add_ps(fix1,tx);
 994             fiy1             = _mm_add_ps(fiy1,ty);
 995             fiz1             = _mm_add_ps(fiz1,tz);
 996
 997             fjx1             = _mm_add_ps(fjx1,tx);
 998             fjy1             = _mm_add_ps(fjy1,ty);
 999             fjz1             = _mm_add_ps(fjz1,tz);
1000
1001             }
1002
1003             /**************************
1004              * CALCULATE INTERACTIONS *
1005              **************************/
1006
1007             if (gmx_mm_any_lt(rsq12,rcutoff2))
1008             {
1009
1010             /* REACTION-FIELD ELECTROSTATICS */
1011             velec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
1012             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1013
1014             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1015
1016             /* Update potential sum for this i atom from the interaction with this j atom. */
1017             velec            = _mm_and_ps(velec,cutoff_mask);
1018             velec            = _mm_andnot_ps(dummy_mask,velec);
1019             velecsum         = _mm_add_ps(velecsum,velec);
1020
1021             fscal            = felec;
1022
1023             fscal            = _mm_and_ps(fscal,cutoff_mask);
1024
1025             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1026
1027             /* Calculate temporary vectorial force */
1028             tx               = _mm_mul_ps(fscal,dx12);
1029             ty               = _mm_mul_ps(fscal,dy12);
1030             tz               = _mm_mul_ps(fscal,dz12);
1031
1032             /* Update vectorial force */
1033             fix1             = _mm_add_ps(fix1,tx);
1034             fiy1             = _mm_add_ps(fiy1,ty);
1035             fiz1             = _mm_add_ps(fiz1,tz);
1036
1037             fjx2             = _mm_add_ps(fjx2,tx);
1038             fjy2             = _mm_add_ps(fjy2,ty);
1039             fjz2             = _mm_add_ps(fjz2,tz);
1040
1041             }
1042
1043             /**************************
1044              * CALCULATE INTERACTIONS *
1045              **************************/
1046
1047             if (gmx_mm_any_lt(rsq20,rcutoff2))
1048             {
1049
1050             /* REACTION-FIELD ELECTROSTATICS */
1051             velec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_add_ps(rinv20,_mm_mul_ps(krf,rsq20)),crf));
1052             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1053
1054             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1055
1056             /* Update potential sum for this i atom from the interaction with this j atom. */
1057             velec            = _mm_and_ps(velec,cutoff_mask);
1058             velec            = _mm_andnot_ps(dummy_mask,velec);
1059             velecsum         = _mm_add_ps(velecsum,velec);
1060
1061             fscal            = felec;
1062
1063             fscal            = _mm_and_ps(fscal,cutoff_mask);
1064
1065             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1066
1067             /* Calculate temporary vectorial force */
1068             tx               = _mm_mul_ps(fscal,dx20);
1069             ty               = _mm_mul_ps(fscal,dy20);
1070             tz               = _mm_mul_ps(fscal,dz20);
1071
1072             /* Update vectorial force */
1073             fix2             = _mm_add_ps(fix2,tx);
1074             fiy2             = _mm_add_ps(fiy2,ty);
1075             fiz2             = _mm_add_ps(fiz2,tz);
1076
1077             fjx0             = _mm_add_ps(fjx0,tx);
1078             fjy0             = _mm_add_ps(fjy0,ty);
1079             fjz0             = _mm_add_ps(fjz0,tz);
1080
1081             }
1082
1083             /**************************
1084              * CALCULATE INTERACTIONS *
1085              **************************/
1086
1087             if (gmx_mm_any_lt(rsq21,rcutoff2))
1088             {
1089
1090             /* REACTION-FIELD ELECTROSTATICS */
1091             velec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
1092             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1093
1094             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1095
1096             /* Update potential sum for this i atom from the interaction with this j atom. */
1097             velec            = _mm_and_ps(velec,cutoff_mask);
1098             velec            = _mm_andnot_ps(dummy_mask,velec);
1099             velecsum         = _mm_add_ps(velecsum,velec);
1100
1101             fscal            = felec;
1102
1103             fscal            = _mm_and_ps(fscal,cutoff_mask);
1104
1105             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1106
1107             /* Calculate temporary vectorial force */
1108             tx               = _mm_mul_ps(fscal,dx21);
1109             ty               = _mm_mul_ps(fscal,dy21);
1110             tz               = _mm_mul_ps(fscal,dz21);
1111
1112             /* Update vectorial force */
1113             fix2             = _mm_add_ps(fix2,tx);
1114             fiy2             = _mm_add_ps(fiy2,ty);
1115             fiz2             = _mm_add_ps(fiz2,tz);
1116
1117             fjx1             = _mm_add_ps(fjx1,tx);
1118             fjy1             = _mm_add_ps(fjy1,ty);
1119             fjz1             = _mm_add_ps(fjz1,tz);
1120
1121             }
1122
1123             /**************************
1124              * CALCULATE INTERACTIONS *
1125              **************************/
1126
1127             if (gmx_mm_any_lt(rsq22,rcutoff2))
1128             {
1129
1130             /* REACTION-FIELD ELECTROSTATICS */
1131             velec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
1132             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1133
1134             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1135
1136             /* Update potential sum for this i atom from the interaction with this j atom. */
1137             velec            = _mm_and_ps(velec,cutoff_mask);
1138             velec            = _mm_andnot_ps(dummy_mask,velec);
1139             velecsum         = _mm_add_ps(velecsum,velec);
1140
1141             fscal            = felec;
1142
1143             fscal            = _mm_and_ps(fscal,cutoff_mask);
1144
1145             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1146
1147             /* Calculate temporary vectorial force */
1148             tx               = _mm_mul_ps(fscal,dx22);
1149             ty               = _mm_mul_ps(fscal,dy22);
1150             tz               = _mm_mul_ps(fscal,dz22);
1151
1152             /* Update vectorial force */
1153             fix2             = _mm_add_ps(fix2,tx);
1154             fiy2             = _mm_add_ps(fiy2,ty);
1155             fiz2             = _mm_add_ps(fiz2,tz);
1156
1157             fjx2             = _mm_add_ps(fjx2,tx);
1158             fjy2             = _mm_add_ps(fjy2,ty);
1159             fjz2             = _mm_add_ps(fjz2,tz);
1160
1161             }
1162
1163             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1164             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1165             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1166             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1167
1168             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1169                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1170
1171             /* Inner loop uses 359 flops */
1172         }
1173
1174         /* End of innermost loop */
1175
1176         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1177                                               f+i_coord_offset,fshift+i_shift_offset);
1178
1179         ggid                        = gid[iidx];
1180         /* Update potential energies */
1181         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1182         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1183
1184         /* Increment number of inner iterations */
1185         inneriter                  += j_index_end - j_index_start;
1186
1187         /* Outer loop uses 20 flops */
1188     }
1189
1190     /* Increment number of outer iterations */
1191     outeriter        += nri;
1192
1193     /* Update outer/inner flops */
1194
1195     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*359);
1196 }
1197 /*
1198  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_single
1199  * Electrostatics interaction: ReactionField
1200  * VdW interaction:            LennardJones
1201  * Geometry:                   Water3-Water3
1202  * Calculate force/pot:        Force
1203  */
1204 void
1205 nb_kernel_ElecRFCut_VdwLJSw_GeomW3W3_F_sse4_1_single
1206                     (t_nblist                    * gmx_restrict       nlist,
1207                      rvec                        * gmx_restrict          xx,
1208                      rvec                        * gmx_restrict          ff,
1209                      t_forcerec                  * gmx_restrict          fr,
1210                      t_mdatoms                   * gmx_restrict     mdatoms,
1211                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1212                      t_nrnb                      * gmx_restrict        nrnb)
1213 {
1214     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1215      * just 0 for non-waters.
1216      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1217      * jnr indices corresponding to data put in the four positions in the SIMD register.
1218      */
1219     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1220     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1221     int              jnrA,jnrB,jnrC,jnrD;
1222     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1223     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1224     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1225     real             rcutoff_scalar;
1226     real             *shiftvec,*fshift,*x,*f;
1227     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1228     real             scratch[4*DIM];
1229     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1230     int              vdwioffset0;
1231     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1232     int              vdwioffset1;
1233     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1234     int              vdwioffset2;
1235     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1236     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1237     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1238     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1239     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1240     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1241     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1242     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1243     __m128           dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1244     __m128           dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1245     __m128           dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1246     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1247     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1248     __m128           dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1249     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1250     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1251     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1252     real             *charge;
1253     int              nvdwtype;
1254     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1255     int              *vdwtype;
1256     real             *vdwparam;
1257     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1258     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1259     __m128           rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
1260     real             rswitch_scalar,d_scalar;
1261     __m128           dummy_mask,cutoff_mask;
1262     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1263     __m128           one     = _mm_set1_ps(1.0);
1264     __m128           two     = _mm_set1_ps(2.0);
1265     x                = xx[0];
1266     f                = ff[0];
1267
1268     nri              = nlist->nri;
1269     iinr             = nlist->iinr;
1270     jindex           = nlist->jindex;
1271     jjnr             = nlist->jjnr;
1272     shiftidx         = nlist->shift;
1273     gid              = nlist->gid;
1274     shiftvec         = fr->shift_vec[0];
1275     fshift           = fr->fshift[0];
1276     facel            = _mm_set1_ps(fr->epsfac);
1277     charge           = mdatoms->chargeA;
1278     krf              = _mm_set1_ps(fr->ic->k_rf);
1279     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
1280     crf              = _mm_set1_ps(fr->ic->c_rf);
1281     nvdwtype         = fr->ntype;
1282     vdwparam         = fr->nbfp;
1283     vdwtype          = mdatoms->typeA;
1284
1285     /* Setup water-specific parameters */
1286     inr              = nlist->iinr[0];
1287     iq0              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+0]));
1288     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1289     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1290     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1291
1292     jq0              = _mm_set1_ps(charge[inr+0]);
1293     jq1              = _mm_set1_ps(charge[inr+1]);
1294     jq2              = _mm_set1_ps(charge[inr+2]);
1295     vdwjidx0A        = 2*vdwtype[inr+0];
1296     qq00             = _mm_mul_ps(iq0,jq0);
1297     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1298     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1299     qq01             = _mm_mul_ps(iq0,jq1);
1300     qq02             = _mm_mul_ps(iq0,jq2);
1301     qq10             = _mm_mul_ps(iq1,jq0);
1302     qq11             = _mm_mul_ps(iq1,jq1);
1303     qq12             = _mm_mul_ps(iq1,jq2);
1304     qq20             = _mm_mul_ps(iq2,jq0);
1305     qq21             = _mm_mul_ps(iq2,jq1);
1306     qq22             = _mm_mul_ps(iq2,jq2);
1307
1308     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1309     rcutoff_scalar   = fr->rcoulomb;
1310     rcutoff          = _mm_set1_ps(rcutoff_scalar);
1311     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
1312
1313     rswitch_scalar   = fr->rvdw_switch;
1314     rswitch          = _mm_set1_ps(rswitch_scalar);
1315     /* Setup switch parameters */
1316     d_scalar         = rcutoff_scalar-rswitch_scalar;
1317     d                = _mm_set1_ps(d_scalar);
1318     swV3             = _mm_set1_ps(-10.0/(d_scalar*d_scalar*d_scalar));
1319     swV4             = _mm_set1_ps( 15.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1320     swV5             = _mm_set1_ps( -6.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1321     swF2             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar));
1322     swF3             = _mm_set1_ps( 60.0/(d_scalar*d_scalar*d_scalar*d_scalar));
1323     swF4             = _mm_set1_ps(-30.0/(d_scalar*d_scalar*d_scalar*d_scalar*d_scalar));
1324
1325     /* Avoid stupid compiler warnings */
1326     jnrA = jnrB = jnrC = jnrD = 0;
1327     j_coord_offsetA = 0;
1328     j_coord_offsetB = 0;
1329     j_coord_offsetC = 0;
1330     j_coord_offsetD = 0;
1331
1332     outeriter        = 0;
1333     inneriter        = 0;
1334
1335     for(iidx=0;iidx<4*DIM;iidx++)
1336     {
1337         scratch[iidx] = 0.0;
1338     }
1339
1340     /* Start outer loop over neighborlists */
1341     for(iidx=0; iidx<nri; iidx++)
1342     {
1343         /* Load shift vector for this list */
1344         i_shift_offset   = DIM*shiftidx[iidx];
1345
1346         /* Load limits for loop over neighbors */
1347         j_index_start    = jindex[iidx];
1348         j_index_end      = jindex[iidx+1];
1349
1350         /* Get outer coordinate index */
1351         inr              = iinr[iidx];
1352         i_coord_offset   = DIM*inr;
1353
1354         /* Load i particle coords and add shift vector */
1355         gmx_mm_load_shift_and_3rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1356                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1357
1358         fix0             = _mm_setzero_ps();
1359         fiy0             = _mm_setzero_ps();
1360         fiz0             = _mm_setzero_ps();
1361         fix1             = _mm_setzero_ps();
1362         fiy1             = _mm_setzero_ps();
1363         fiz1             = _mm_setzero_ps();
1364         fix2             = _mm_setzero_ps();
1365         fiy2             = _mm_setzero_ps();
1366         fiz2             = _mm_setzero_ps();
1367
1368         /* Start inner kernel loop */
1369         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1370         {
1371
1372             /* Get j neighbor index, and coordinate index */
1373             jnrA             = jjnr[jidx];
1374             jnrB             = jjnr[jidx+1];
1375             jnrC             = jjnr[jidx+2];
1376             jnrD             = jjnr[jidx+3];
1377             j_coord_offsetA  = DIM*jnrA;
1378             j_coord_offsetB  = DIM*jnrB;
1379             j_coord_offsetC  = DIM*jnrC;
1380             j_coord_offsetD  = DIM*jnrD;
1381
1382             /* load j atom coordinates */
1383             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1384                                               x+j_coord_offsetC,x+j_coord_offsetD,
1385                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1386
1387             /* Calculate displacement vector */
1388             dx00             = _mm_sub_ps(ix0,jx0);
1389             dy00             = _mm_sub_ps(iy0,jy0);
1390             dz00             = _mm_sub_ps(iz0,jz0);
1391             dx01             = _mm_sub_ps(ix0,jx1);
1392             dy01             = _mm_sub_ps(iy0,jy1);
1393             dz01             = _mm_sub_ps(iz0,jz1);
1394             dx02             = _mm_sub_ps(ix0,jx2);
1395             dy02             = _mm_sub_ps(iy0,jy2);
1396             dz02             = _mm_sub_ps(iz0,jz2);
1397             dx10             = _mm_sub_ps(ix1,jx0);
1398             dy10             = _mm_sub_ps(iy1,jy0);
1399             dz10             = _mm_sub_ps(iz1,jz0);
1400             dx11             = _mm_sub_ps(ix1,jx1);
1401             dy11             = _mm_sub_ps(iy1,jy1);
1402             dz11             = _mm_sub_ps(iz1,jz1);
1403             dx12             = _mm_sub_ps(ix1,jx2);
1404             dy12             = _mm_sub_ps(iy1,jy2);
1405             dz12             = _mm_sub_ps(iz1,jz2);
1406             dx20             = _mm_sub_ps(ix2,jx0);
1407             dy20             = _mm_sub_ps(iy2,jy0);
1408             dz20             = _mm_sub_ps(iz2,jz0);
1409             dx21             = _mm_sub_ps(ix2,jx1);
1410             dy21             = _mm_sub_ps(iy2,jy1);
1411             dz21             = _mm_sub_ps(iz2,jz1);
1412             dx22             = _mm_sub_ps(ix2,jx2);
1413             dy22             = _mm_sub_ps(iy2,jy2);
1414             dz22             = _mm_sub_ps(iz2,jz2);
1415
1416             /* Calculate squared distance and things based on it */
1417             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1418             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1419             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1420             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1421             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1422             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1423             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1424             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1425             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1426
1427             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1428             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1429             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1430             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1431             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1432             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1433             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1434             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1435             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1436
1437             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1438             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1439             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1440             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1441             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1442             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1443             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1444             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1445             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1446
1447             fjx0             = _mm_setzero_ps();
1448             fjy0             = _mm_setzero_ps();
1449             fjz0             = _mm_setzero_ps();
1450             fjx1             = _mm_setzero_ps();
1451             fjy1             = _mm_setzero_ps();
1452             fjz1             = _mm_setzero_ps();
1453             fjx2             = _mm_setzero_ps();
1454             fjy2             = _mm_setzero_ps();
1455             fjz2             = _mm_setzero_ps();
1456
1457             /**************************
1458              * CALCULATE INTERACTIONS *
1459              **************************/
1460
1461             if (gmx_mm_any_lt(rsq00,rcutoff2))
1462             {
1463
1464             r00              = _mm_mul_ps(rsq00,rinv00);
1465
1466             /* REACTION-FIELD ELECTROSTATICS */
1467             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1468
1469             /* LENNARD-JONES DISPERSION/REPULSION */
1470
1471             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1472             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1473             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1474             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1475             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1476
1477             d                = _mm_sub_ps(r00,rswitch);
1478             d                = _mm_max_ps(d,_mm_setzero_ps());
1479             d2               = _mm_mul_ps(d,d);
1480             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1481
1482             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1483
1484             /* Evaluate switch function */
1485             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1486             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1487             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1488
1489             fscal            = _mm_add_ps(felec,fvdw);
1490
1491             fscal            = _mm_and_ps(fscal,cutoff_mask);
1492
1493             /* Calculate temporary vectorial force */
1494             tx               = _mm_mul_ps(fscal,dx00);
1495             ty               = _mm_mul_ps(fscal,dy00);
1496             tz               = _mm_mul_ps(fscal,dz00);
1497
1498             /* Update vectorial force */
1499             fix0             = _mm_add_ps(fix0,tx);
1500             fiy0             = _mm_add_ps(fiy0,ty);
1501             fiz0             = _mm_add_ps(fiz0,tz);
1502
1503             fjx0             = _mm_add_ps(fjx0,tx);
1504             fjy0             = _mm_add_ps(fjy0,ty);
1505             fjz0             = _mm_add_ps(fjz0,tz);
1506
1507             }
1508
1509             /**************************
1510              * CALCULATE INTERACTIONS *
1511              **************************/
1512
1513             if (gmx_mm_any_lt(rsq01,rcutoff2))
1514             {
1515
1516             /* REACTION-FIELD ELECTROSTATICS */
1517             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1518
1519             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1520
1521             fscal            = felec;
1522
1523             fscal            = _mm_and_ps(fscal,cutoff_mask);
1524
1525             /* Calculate temporary vectorial force */
1526             tx               = _mm_mul_ps(fscal,dx01);
1527             ty               = _mm_mul_ps(fscal,dy01);
1528             tz               = _mm_mul_ps(fscal,dz01);
1529
1530             /* Update vectorial force */
1531             fix0             = _mm_add_ps(fix0,tx);
1532             fiy0             = _mm_add_ps(fiy0,ty);
1533             fiz0             = _mm_add_ps(fiz0,tz);
1534
1535             fjx1             = _mm_add_ps(fjx1,tx);
1536             fjy1             = _mm_add_ps(fjy1,ty);
1537             fjz1             = _mm_add_ps(fjz1,tz);
1538
1539             }
1540
1541             /**************************
1542              * CALCULATE INTERACTIONS *
1543              **************************/
1544
1545             if (gmx_mm_any_lt(rsq02,rcutoff2))
1546             {
1547
1548             /* REACTION-FIELD ELECTROSTATICS */
1549             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1550
1551             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1552
1553             fscal            = felec;
1554
1555             fscal            = _mm_and_ps(fscal,cutoff_mask);
1556
1557             /* Calculate temporary vectorial force */
1558             tx               = _mm_mul_ps(fscal,dx02);
1559             ty               = _mm_mul_ps(fscal,dy02);
1560             tz               = _mm_mul_ps(fscal,dz02);
1561
1562             /* Update vectorial force */
1563             fix0             = _mm_add_ps(fix0,tx);
1564             fiy0             = _mm_add_ps(fiy0,ty);
1565             fiz0             = _mm_add_ps(fiz0,tz);
1566
1567             fjx2             = _mm_add_ps(fjx2,tx);
1568             fjy2             = _mm_add_ps(fjy2,ty);
1569             fjz2             = _mm_add_ps(fjz2,tz);
1570
1571             }
1572
1573             /**************************
1574              * CALCULATE INTERACTIONS *
1575              **************************/
1576
1577             if (gmx_mm_any_lt(rsq10,rcutoff2))
1578             {
1579
1580             /* REACTION-FIELD ELECTROSTATICS */
1581             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
1582
1583             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
1584
1585             fscal            = felec;
1586
1587             fscal            = _mm_and_ps(fscal,cutoff_mask);
1588
1589             /* Calculate temporary vectorial force */
1590             tx               = _mm_mul_ps(fscal,dx10);
1591             ty               = _mm_mul_ps(fscal,dy10);
1592             tz               = _mm_mul_ps(fscal,dz10);
1593
1594             /* Update vectorial force */
1595             fix1             = _mm_add_ps(fix1,tx);
1596             fiy1             = _mm_add_ps(fiy1,ty);
1597             fiz1             = _mm_add_ps(fiz1,tz);
1598
1599             fjx0             = _mm_add_ps(fjx0,tx);
1600             fjy0             = _mm_add_ps(fjy0,ty);
1601             fjz0             = _mm_add_ps(fjz0,tz);
1602
1603             }
1604
1605             /**************************
1606              * CALCULATE INTERACTIONS *
1607              **************************/
1608
1609             if (gmx_mm_any_lt(rsq11,rcutoff2))
1610             {
1611
1612             /* REACTION-FIELD ELECTROSTATICS */
1613             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1614
1615             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
1616
1617             fscal            = felec;
1618
1619             fscal            = _mm_and_ps(fscal,cutoff_mask);
1620
1621             /* Calculate temporary vectorial force */
1622             tx               = _mm_mul_ps(fscal,dx11);
1623             ty               = _mm_mul_ps(fscal,dy11);
1624             tz               = _mm_mul_ps(fscal,dz11);
1625
1626             /* Update vectorial force */
1627             fix1             = _mm_add_ps(fix1,tx);
1628             fiy1             = _mm_add_ps(fiy1,ty);
1629             fiz1             = _mm_add_ps(fiz1,tz);
1630
1631             fjx1             = _mm_add_ps(fjx1,tx);
1632             fjy1             = _mm_add_ps(fjy1,ty);
1633             fjz1             = _mm_add_ps(fjz1,tz);
1634
1635             }
1636
1637             /**************************
1638              * CALCULATE INTERACTIONS *
1639              **************************/
1640
1641             if (gmx_mm_any_lt(rsq12,rcutoff2))
1642             {
1643
1644             /* REACTION-FIELD ELECTROSTATICS */
1645             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1646
1647             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
1648
1649             fscal            = felec;
1650
1651             fscal            = _mm_and_ps(fscal,cutoff_mask);
1652
1653             /* Calculate temporary vectorial force */
1654             tx               = _mm_mul_ps(fscal,dx12);
1655             ty               = _mm_mul_ps(fscal,dy12);
1656             tz               = _mm_mul_ps(fscal,dz12);
1657
1658             /* Update vectorial force */
1659             fix1             = _mm_add_ps(fix1,tx);
1660             fiy1             = _mm_add_ps(fiy1,ty);
1661             fiz1             = _mm_add_ps(fiz1,tz);
1662
1663             fjx2             = _mm_add_ps(fjx2,tx);
1664             fjy2             = _mm_add_ps(fjy2,ty);
1665             fjz2             = _mm_add_ps(fjz2,tz);
1666
1667             }
1668
1669             /**************************
1670              * CALCULATE INTERACTIONS *
1671              **************************/
1672
1673             if (gmx_mm_any_lt(rsq20,rcutoff2))
1674             {
1675
1676             /* REACTION-FIELD ELECTROSTATICS */
1677             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
1678
1679             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
1680
1681             fscal            = felec;
1682
1683             fscal            = _mm_and_ps(fscal,cutoff_mask);
1684
1685             /* Calculate temporary vectorial force */
1686             tx               = _mm_mul_ps(fscal,dx20);
1687             ty               = _mm_mul_ps(fscal,dy20);
1688             tz               = _mm_mul_ps(fscal,dz20);
1689
1690             /* Update vectorial force */
1691             fix2             = _mm_add_ps(fix2,tx);
1692             fiy2             = _mm_add_ps(fiy2,ty);
1693             fiz2             = _mm_add_ps(fiz2,tz);
1694
1695             fjx0             = _mm_add_ps(fjx0,tx);
1696             fjy0             = _mm_add_ps(fjy0,ty);
1697             fjz0             = _mm_add_ps(fjz0,tz);
1698
1699             }
1700
1701             /**************************
1702              * CALCULATE INTERACTIONS *
1703              **************************/
1704
1705             if (gmx_mm_any_lt(rsq21,rcutoff2))
1706             {
1707
1708             /* REACTION-FIELD ELECTROSTATICS */
1709             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1710
1711             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
1712
1713             fscal            = felec;
1714
1715             fscal            = _mm_and_ps(fscal,cutoff_mask);
1716
1717             /* Calculate temporary vectorial force */
1718             tx               = _mm_mul_ps(fscal,dx21);
1719             ty               = _mm_mul_ps(fscal,dy21);
1720             tz               = _mm_mul_ps(fscal,dz21);
1721
1722             /* Update vectorial force */
1723             fix2             = _mm_add_ps(fix2,tx);
1724             fiy2             = _mm_add_ps(fiy2,ty);
1725             fiz2             = _mm_add_ps(fiz2,tz);
1726
1727             fjx1             = _mm_add_ps(fjx1,tx);
1728             fjy1             = _mm_add_ps(fjy1,ty);
1729             fjz1             = _mm_add_ps(fjz1,tz);
1730
1731             }
1732
1733             /**************************
1734              * CALCULATE INTERACTIONS *
1735              **************************/
1736
1737             if (gmx_mm_any_lt(rsq22,rcutoff2))
1738             {
1739
1740             /* REACTION-FIELD ELECTROSTATICS */
1741             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1742
1743             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
1744
1745             fscal            = felec;
1746
1747             fscal            = _mm_and_ps(fscal,cutoff_mask);
1748
1749             /* Calculate temporary vectorial force */
1750             tx               = _mm_mul_ps(fscal,dx22);
1751             ty               = _mm_mul_ps(fscal,dy22);
1752             tz               = _mm_mul_ps(fscal,dz22);
1753
1754             /* Update vectorial force */
1755             fix2             = _mm_add_ps(fix2,tx);
1756             fiy2             = _mm_add_ps(fiy2,ty);
1757             fiz2             = _mm_add_ps(fiz2,tz);
1758
1759             fjx2             = _mm_add_ps(fjx2,tx);
1760             fjy2             = _mm_add_ps(fjy2,ty);
1761             fjz2             = _mm_add_ps(fjz2,tz);
1762
1763             }
1764
1765             fjptrA             = f+j_coord_offsetA;
1766             fjptrB             = f+j_coord_offsetB;
1767             fjptrC             = f+j_coord_offsetC;
1768             fjptrD             = f+j_coord_offsetD;
1769
1770             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1771                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1772
1773             /* Inner loop uses 301 flops */
1774         }
1775
1776         if(jidx<j_index_end)
1777         {
1778
1779             /* Get j neighbor index, and coordinate index */
1780             jnrlistA         = jjnr[jidx];
1781             jnrlistB         = jjnr[jidx+1];
1782             jnrlistC         = jjnr[jidx+2];
1783             jnrlistD         = jjnr[jidx+3];
1784             /* Sign of each element will be negative for non-real atoms.
1785              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1786              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1787              */
1788             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1789             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1790             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1791             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1792             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1793             j_coord_offsetA  = DIM*jnrA;
1794             j_coord_offsetB  = DIM*jnrB;
1795             j_coord_offsetC  = DIM*jnrC;
1796             j_coord_offsetD  = DIM*jnrD;
1797
1798             /* load j atom coordinates */
1799             gmx_mm_load_3rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1800                                               x+j_coord_offsetC,x+j_coord_offsetD,
1801                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1802
1803             /* Calculate displacement vector */
1804             dx00             = _mm_sub_ps(ix0,jx0);
1805             dy00             = _mm_sub_ps(iy0,jy0);
1806             dz00             = _mm_sub_ps(iz0,jz0);
1807             dx01             = _mm_sub_ps(ix0,jx1);
1808             dy01             = _mm_sub_ps(iy0,jy1);
1809             dz01             = _mm_sub_ps(iz0,jz1);
1810             dx02             = _mm_sub_ps(ix0,jx2);
1811             dy02             = _mm_sub_ps(iy0,jy2);
1812             dz02             = _mm_sub_ps(iz0,jz2);
1813             dx10             = _mm_sub_ps(ix1,jx0);
1814             dy10             = _mm_sub_ps(iy1,jy0);
1815             dz10             = _mm_sub_ps(iz1,jz0);
1816             dx11             = _mm_sub_ps(ix1,jx1);
1817             dy11             = _mm_sub_ps(iy1,jy1);
1818             dz11             = _mm_sub_ps(iz1,jz1);
1819             dx12             = _mm_sub_ps(ix1,jx2);
1820             dy12             = _mm_sub_ps(iy1,jy2);
1821             dz12             = _mm_sub_ps(iz1,jz2);
1822             dx20             = _mm_sub_ps(ix2,jx0);
1823             dy20             = _mm_sub_ps(iy2,jy0);
1824             dz20             = _mm_sub_ps(iz2,jz0);
1825             dx21             = _mm_sub_ps(ix2,jx1);
1826             dy21             = _mm_sub_ps(iy2,jy1);
1827             dz21             = _mm_sub_ps(iz2,jz1);
1828             dx22             = _mm_sub_ps(ix2,jx2);
1829             dy22             = _mm_sub_ps(iy2,jy2);
1830             dz22             = _mm_sub_ps(iz2,jz2);
1831
1832             /* Calculate squared distance and things based on it */
1833             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1834             rsq01            = gmx_mm_calc_rsq_ps(dx01,dy01,dz01);
1835             rsq02            = gmx_mm_calc_rsq_ps(dx02,dy02,dz02);
1836             rsq10            = gmx_mm_calc_rsq_ps(dx10,dy10,dz10);
1837             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1838             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1839             rsq20            = gmx_mm_calc_rsq_ps(dx20,dy20,dz20);
1840             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1841             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1842
1843             rinv00           = gmx_mm_invsqrt_ps(rsq00);
1844             rinv01           = gmx_mm_invsqrt_ps(rsq01);
1845             rinv02           = gmx_mm_invsqrt_ps(rsq02);
1846             rinv10           = gmx_mm_invsqrt_ps(rsq10);
1847             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1848             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1849             rinv20           = gmx_mm_invsqrt_ps(rsq20);
1850             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1851             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1852
1853             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
1854             rinvsq01         = _mm_mul_ps(rinv01,rinv01);
1855             rinvsq02         = _mm_mul_ps(rinv02,rinv02);
1856             rinvsq10         = _mm_mul_ps(rinv10,rinv10);
1857             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1858             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1859             rinvsq20         = _mm_mul_ps(rinv20,rinv20);
1860             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1861             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1862
1863             fjx0             = _mm_setzero_ps();
1864             fjy0             = _mm_setzero_ps();
1865             fjz0             = _mm_setzero_ps();
1866             fjx1             = _mm_setzero_ps();
1867             fjy1             = _mm_setzero_ps();
1868             fjz1             = _mm_setzero_ps();
1869             fjx2             = _mm_setzero_ps();
1870             fjy2             = _mm_setzero_ps();
1871             fjz2             = _mm_setzero_ps();
1872
1873             /**************************
1874              * CALCULATE INTERACTIONS *
1875              **************************/
1876
1877             if (gmx_mm_any_lt(rsq00,rcutoff2))
1878             {
1879
1880             r00              = _mm_mul_ps(rsq00,rinv00);
1881             r00              = _mm_andnot_ps(dummy_mask,r00);
1882
1883             /* REACTION-FIELD ELECTROSTATICS */
1884             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
1885
1886             /* LENNARD-JONES DISPERSION/REPULSION */
1887
1888             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1889             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
1890             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
1891             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
1892             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
1893
1894             d                = _mm_sub_ps(r00,rswitch);
1895             d                = _mm_max_ps(d,_mm_setzero_ps());
1896             d2               = _mm_mul_ps(d,d);
1897             sw               = _mm_add_ps(one,_mm_mul_ps(d2,_mm_mul_ps(d,_mm_add_ps(swV3,_mm_mul_ps(d,_mm_add_ps(swV4,_mm_mul_ps(d,swV5)))))));
1898
1899             dsw              = _mm_mul_ps(d2,_mm_add_ps(swF2,_mm_mul_ps(d,_mm_add_ps(swF3,_mm_mul_ps(d,swF4)))));
1900
1901             /* Evaluate switch function */
1902             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
1903             fvdw             = _mm_sub_ps( _mm_mul_ps(fvdw,sw) , _mm_mul_ps(rinv00,_mm_mul_ps(vvdw,dsw)) );
1904             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
1905
1906             fscal            = _mm_add_ps(felec,fvdw);
1907
1908             fscal            = _mm_and_ps(fscal,cutoff_mask);
1909
1910             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1911
1912             /* Calculate temporary vectorial force */
1913             tx               = _mm_mul_ps(fscal,dx00);
1914             ty               = _mm_mul_ps(fscal,dy00);
1915             tz               = _mm_mul_ps(fscal,dz00);
1916
1917             /* Update vectorial force */
1918             fix0             = _mm_add_ps(fix0,tx);
1919             fiy0             = _mm_add_ps(fiy0,ty);
1920             fiz0             = _mm_add_ps(fiz0,tz);
1921
1922             fjx0             = _mm_add_ps(fjx0,tx);
1923             fjy0             = _mm_add_ps(fjy0,ty);
1924             fjz0             = _mm_add_ps(fjz0,tz);
1925
1926             }
1927
1928             /**************************
1929              * CALCULATE INTERACTIONS *
1930              **************************/
1931
1932             if (gmx_mm_any_lt(rsq01,rcutoff2))
1933             {
1934
1935             /* REACTION-FIELD ELECTROSTATICS */
1936             felec            = _mm_mul_ps(qq01,_mm_sub_ps(_mm_mul_ps(rinv01,rinvsq01),krf2));
1937
1938             cutoff_mask      = _mm_cmplt_ps(rsq01,rcutoff2);
1939
1940             fscal            = felec;
1941
1942             fscal            = _mm_and_ps(fscal,cutoff_mask);
1943
1944             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1945
1946             /* Calculate temporary vectorial force */
1947             tx               = _mm_mul_ps(fscal,dx01);
1948             ty               = _mm_mul_ps(fscal,dy01);
1949             tz               = _mm_mul_ps(fscal,dz01);
1950
1951             /* Update vectorial force */
1952             fix0             = _mm_add_ps(fix0,tx);
1953             fiy0             = _mm_add_ps(fiy0,ty);
1954             fiz0             = _mm_add_ps(fiz0,tz);
1955
1956             fjx1             = _mm_add_ps(fjx1,tx);
1957             fjy1             = _mm_add_ps(fjy1,ty);
1958             fjz1             = _mm_add_ps(fjz1,tz);
1959
1960             }
1961
1962             /**************************
1963              * CALCULATE INTERACTIONS *
1964              **************************/
1965
1966             if (gmx_mm_any_lt(rsq02,rcutoff2))
1967             {
1968
1969             /* REACTION-FIELD ELECTROSTATICS */
1970             felec            = _mm_mul_ps(qq02,_mm_sub_ps(_mm_mul_ps(rinv02,rinvsq02),krf2));
1971
1972             cutoff_mask      = _mm_cmplt_ps(rsq02,rcutoff2);
1973
1974             fscal            = felec;
1975
1976             fscal            = _mm_and_ps(fscal,cutoff_mask);
1977
1978             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1979
1980             /* Calculate temporary vectorial force */
1981             tx               = _mm_mul_ps(fscal,dx02);
1982             ty               = _mm_mul_ps(fscal,dy02);
1983             tz               = _mm_mul_ps(fscal,dz02);
1984
1985             /* Update vectorial force */
1986             fix0             = _mm_add_ps(fix0,tx);
1987             fiy0             = _mm_add_ps(fiy0,ty);
1988             fiz0             = _mm_add_ps(fiz0,tz);
1989
1990             fjx2             = _mm_add_ps(fjx2,tx);
1991             fjy2             = _mm_add_ps(fjy2,ty);
1992             fjz2             = _mm_add_ps(fjz2,tz);
1993
1994             }
1995
1996             /**************************
1997              * CALCULATE INTERACTIONS *
1998              **************************/
1999
2000             if (gmx_mm_any_lt(rsq10,rcutoff2))
2001             {
2002
2003             /* REACTION-FIELD ELECTROSTATICS */
2004             felec            = _mm_mul_ps(qq10,_mm_sub_ps(_mm_mul_ps(rinv10,rinvsq10),krf2));
2005
2006             cutoff_mask      = _mm_cmplt_ps(rsq10,rcutoff2);
2007
2008             fscal            = felec;
2009
2010             fscal            = _mm_and_ps(fscal,cutoff_mask);
2011
2012             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2013
2014             /* Calculate temporary vectorial force */
2015             tx               = _mm_mul_ps(fscal,dx10);
2016             ty               = _mm_mul_ps(fscal,dy10);
2017             tz               = _mm_mul_ps(fscal,dz10);
2018
2019             /* Update vectorial force */
2020             fix1             = _mm_add_ps(fix1,tx);
2021             fiy1             = _mm_add_ps(fiy1,ty);
2022             fiz1             = _mm_add_ps(fiz1,tz);
2023
2024             fjx0             = _mm_add_ps(fjx0,tx);
2025             fjy0             = _mm_add_ps(fjy0,ty);
2026             fjz0             = _mm_add_ps(fjz0,tz);
2027
2028             }
2029
2030             /**************************
2031              * CALCULATE INTERACTIONS *
2032              **************************/
2033
2034             if (gmx_mm_any_lt(rsq11,rcutoff2))
2035             {
2036
2037             /* REACTION-FIELD ELECTROSTATICS */
2038             felec            = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
2039
2040             cutoff_mask      = _mm_cmplt_ps(rsq11,rcutoff2);
2041
2042             fscal            = felec;
2043
2044             fscal            = _mm_and_ps(fscal,cutoff_mask);
2045
2046             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2047
2048             /* Calculate temporary vectorial force */
2049             tx               = _mm_mul_ps(fscal,dx11);
2050             ty               = _mm_mul_ps(fscal,dy11);
2051             tz               = _mm_mul_ps(fscal,dz11);
2052
2053             /* Update vectorial force */
2054             fix1             = _mm_add_ps(fix1,tx);
2055             fiy1             = _mm_add_ps(fiy1,ty);
2056             fiz1             = _mm_add_ps(fiz1,tz);
2057
2058             fjx1             = _mm_add_ps(fjx1,tx);
2059             fjy1             = _mm_add_ps(fjy1,ty);
2060             fjz1             = _mm_add_ps(fjz1,tz);
2061
2062             }
2063
2064             /**************************
2065              * CALCULATE INTERACTIONS *
2066              **************************/
2067
2068             if (gmx_mm_any_lt(rsq12,rcutoff2))
2069             {
2070
2071             /* REACTION-FIELD ELECTROSTATICS */
2072             felec            = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
2073
2074             cutoff_mask      = _mm_cmplt_ps(rsq12,rcutoff2);
2075
2076             fscal            = felec;
2077
2078             fscal            = _mm_and_ps(fscal,cutoff_mask);
2079
2080             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2081
2082             /* Calculate temporary vectorial force */
2083             tx               = _mm_mul_ps(fscal,dx12);
2084             ty               = _mm_mul_ps(fscal,dy12);
2085             tz               = _mm_mul_ps(fscal,dz12);
2086
2087             /* Update vectorial force */
2088             fix1             = _mm_add_ps(fix1,tx);
2089             fiy1             = _mm_add_ps(fiy1,ty);
2090             fiz1             = _mm_add_ps(fiz1,tz);
2091
2092             fjx2             = _mm_add_ps(fjx2,tx);
2093             fjy2             = _mm_add_ps(fjy2,ty);
2094             fjz2             = _mm_add_ps(fjz2,tz);
2095
2096             }
2097
2098             /**************************
2099              * CALCULATE INTERACTIONS *
2100              **************************/
2101
2102             if (gmx_mm_any_lt(rsq20,rcutoff2))
2103             {
2104
2105             /* REACTION-FIELD ELECTROSTATICS */
2106             felec            = _mm_mul_ps(qq20,_mm_sub_ps(_mm_mul_ps(rinv20,rinvsq20),krf2));
2107
2108             cutoff_mask      = _mm_cmplt_ps(rsq20,rcutoff2);
2109
2110             fscal            = felec;
2111
2112             fscal            = _mm_and_ps(fscal,cutoff_mask);
2113
2114             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2115
2116             /* Calculate temporary vectorial force */
2117             tx               = _mm_mul_ps(fscal,dx20);
2118             ty               = _mm_mul_ps(fscal,dy20);
2119             tz               = _mm_mul_ps(fscal,dz20);
2120
2121             /* Update vectorial force */
2122             fix2             = _mm_add_ps(fix2,tx);
2123             fiy2             = _mm_add_ps(fiy2,ty);
2124             fiz2             = _mm_add_ps(fiz2,tz);
2125
2126             fjx0             = _mm_add_ps(fjx0,tx);
2127             fjy0             = _mm_add_ps(fjy0,ty);
2128             fjz0             = _mm_add_ps(fjz0,tz);
2129
2130             }
2131
2132             /**************************
2133              * CALCULATE INTERACTIONS *
2134              **************************/
2135
2136             if (gmx_mm_any_lt(rsq21,rcutoff2))
2137             {
2138
2139             /* REACTION-FIELD ELECTROSTATICS */
2140             felec            = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
2141
2142             cutoff_mask      = _mm_cmplt_ps(rsq21,rcutoff2);
2143
2144             fscal            = felec;
2145
2146             fscal            = _mm_and_ps(fscal,cutoff_mask);
2147
2148             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2149
2150             /* Calculate temporary vectorial force */
2151             tx               = _mm_mul_ps(fscal,dx21);
2152             ty               = _mm_mul_ps(fscal,dy21);
2153             tz               = _mm_mul_ps(fscal,dz21);
2154
2155             /* Update vectorial force */
2156             fix2             = _mm_add_ps(fix2,tx);
2157             fiy2             = _mm_add_ps(fiy2,ty);
2158             fiz2             = _mm_add_ps(fiz2,tz);
2159
2160             fjx1             = _mm_add_ps(fjx1,tx);
2161             fjy1             = _mm_add_ps(fjy1,ty);
2162             fjz1             = _mm_add_ps(fjz1,tz);
2163
2164             }
2165
2166             /**************************
2167              * CALCULATE INTERACTIONS *
2168              **************************/
2169
2170             if (gmx_mm_any_lt(rsq22,rcutoff2))
2171             {
2172
2173             /* REACTION-FIELD ELECTROSTATICS */
2174             felec            = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
2175
2176             cutoff_mask      = _mm_cmplt_ps(rsq22,rcutoff2);
2177
2178             fscal            = felec;
2179
2180             fscal            = _mm_and_ps(fscal,cutoff_mask);
2181
2182             fscal            = _mm_andnot_ps(dummy_mask,fscal);
2183
2184             /* Calculate temporary vectorial force */
2185             tx               = _mm_mul_ps(fscal,dx22);
2186             ty               = _mm_mul_ps(fscal,dy22);
2187             tz               = _mm_mul_ps(fscal,dz22);
2188
2189             /* Update vectorial force */
2190             fix2             = _mm_add_ps(fix2,tx);
2191             fiy2             = _mm_add_ps(fiy2,ty);
2192             fiz2             = _mm_add_ps(fiz2,tz);
2193
2194             fjx2             = _mm_add_ps(fjx2,tx);
2195             fjy2             = _mm_add_ps(fjy2,ty);
2196             fjz2             = _mm_add_ps(fjz2,tz);
2197
2198             }
2199
2200             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2201             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2202             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2203             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2204
2205             gmx_mm_decrement_3rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2206                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2207
2208             /* Inner loop uses 302 flops */
2209         }
2210
2211         /* End of innermost loop */
2212
2213         gmx_mm_update_iforce_3atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2214                                               f+i_coord_offset,fshift+i_shift_offset);
2215
2216         /* Increment number of inner iterations */
2217         inneriter                  += j_index_end - j_index_start;
2218
2219         /* Outer loop uses 18 flops */
2220     }
2221
2222     /* Increment number of outer iterations */
2223     outeriter        += nri;
2224
2225     /* Update outer/inner flops */
2226
2227     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*302);
2228 }