src/gromacs/gmxlib/nonbonded/nb_kernel_sse2_single/nb_kernel_ElecCoul_VdwLJ_GeomW4W4_sse2_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 sse2_single kernel generator.
  37  */
  38 #include "gmxpre.h"
  39
  40 #include "config.h"
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "gromacs/legacyheaders/types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "gromacs/legacyheaders/nrnb.h"
  48
  49 #include "gromacs/simd/math_x86_sse2_single.h"
  50 #include "kernelutil_x86_sse2_single.h"
  51
  52 /*
  53  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_single
  54  * Electrostatics interaction: Coulomb
  55  * VdW interaction:            LennardJones
  56  * Geometry:                   Water4-Water4
  57  * Calculate force/pot:        PotentialAndForce
  58  */
  59 void
  60 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_VF_sse2_single
  61                     (t_nblist                    * gmx_restrict       nlist,
  62                      rvec                        * gmx_restrict          xx,
  63                      rvec                        * gmx_restrict          ff,
  64                      t_forcerec                  * gmx_restrict          fr,
  65                      t_mdatoms                   * gmx_restrict     mdatoms,
  66                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
  67                      t_nrnb                      * gmx_restrict        nrnb)
  68 {
  69     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
  70      * just 0 for non-waters.
  71      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
  72      * jnr indices corresponding to data put in the four positions in the SIMD register.
  73      */
  74     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
  75     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
  76     int              jnrA,jnrB,jnrC,jnrD;
  77     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
  78     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
  79     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  80     real             rcutoff_scalar;
  81     real             *shiftvec,*fshift,*x,*f;
  82     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
  83     real             scratch[4*DIM];
  84     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
  85     int              vdwioffset0;
  86     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  87     int              vdwioffset1;
  88     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
  89     int              vdwioffset2;
  90     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
  91     int              vdwioffset3;
  92     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
  93     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  94     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  95     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
  96     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
  97     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
  98     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
  99     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
 100     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
 101     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 102     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
 103     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
 104     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
 105     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
 106     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
 107     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
 108     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
 109     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
 110     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
 111     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 112     real             *charge;
 113     int              nvdwtype;
 114     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
 115     int              *vdwtype;
 116     real             *vdwparam;
 117     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
 118     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
 119     __m128           dummy_mask,cutoff_mask;
 120     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 121     __m128           one     = _mm_set1_ps(1.0);
 122     __m128           two     = _mm_set1_ps(2.0);
 123     x                = xx[0];
 124     f                = ff[0];
 125
 126     nri              = nlist->nri;
 127     iinr             = nlist->iinr;
 128     jindex           = nlist->jindex;
 129     jjnr             = nlist->jjnr;
 130     shiftidx         = nlist->shift;
 131     gid              = nlist->gid;
 132     shiftvec         = fr->shift_vec[0];
 133     fshift           = fr->fshift[0];
 134     facel            = _mm_set1_ps(fr->epsfac);
 135     charge           = mdatoms->chargeA;
 136     nvdwtype         = fr->ntype;
 137     vdwparam         = fr->nbfp;
 138     vdwtype          = mdatoms->typeA;
 139
 140     /* Setup water-specific parameters */
 141     inr              = nlist->iinr[0];
 142     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
 143     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
 144     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
 145     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 146
 147     jq1              = _mm_set1_ps(charge[inr+1]);
 148     jq2              = _mm_set1_ps(charge[inr+2]);
 149     jq3              = _mm_set1_ps(charge[inr+3]);
 150     vdwjidx0A        = 2*vdwtype[inr+0];
 151     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
 152     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
 153     qq11             = _mm_mul_ps(iq1,jq1);
 154     qq12             = _mm_mul_ps(iq1,jq2);
 155     qq13             = _mm_mul_ps(iq1,jq3);
 156     qq21             = _mm_mul_ps(iq2,jq1);
 157     qq22             = _mm_mul_ps(iq2,jq2);
 158     qq23             = _mm_mul_ps(iq2,jq3);
 159     qq31             = _mm_mul_ps(iq3,jq1);
 160     qq32             = _mm_mul_ps(iq3,jq2);
 161     qq33             = _mm_mul_ps(iq3,jq3);
 162
 163     /* Avoid stupid compiler warnings */
 164     jnrA = jnrB = jnrC = jnrD = 0;
 165     j_coord_offsetA = 0;
 166     j_coord_offsetB = 0;
 167     j_coord_offsetC = 0;
 168     j_coord_offsetD = 0;
 169
 170     outeriter        = 0;
 171     inneriter        = 0;
 172
 173     for(iidx=0;iidx<4*DIM;iidx++)
 174     {
 175         scratch[iidx] = 0.0;
 176     }
 177
 178     /* Start outer loop over neighborlists */
 179     for(iidx=0; iidx<nri; iidx++)
 180     {
 181         /* Load shift vector for this list */
 182         i_shift_offset   = DIM*shiftidx[iidx];
 183
 184         /* Load limits for loop over neighbors */
 185         j_index_start    = jindex[iidx];
 186         j_index_end      = jindex[iidx+1];
 187
 188         /* Get outer coordinate index */
 189         inr              = iinr[iidx];
 190         i_coord_offset   = DIM*inr;
 191
 192         /* Load i particle coords and add shift vector */
 193         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
 194                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
 195
 196         fix0             = _mm_setzero_ps();
 197         fiy0             = _mm_setzero_ps();
 198         fiz0             = _mm_setzero_ps();
 199         fix1             = _mm_setzero_ps();
 200         fiy1             = _mm_setzero_ps();
 201         fiz1             = _mm_setzero_ps();
 202         fix2             = _mm_setzero_ps();
 203         fiy2             = _mm_setzero_ps();
 204         fiz2             = _mm_setzero_ps();
 205         fix3             = _mm_setzero_ps();
 206         fiy3             = _mm_setzero_ps();
 207         fiz3             = _mm_setzero_ps();
 208
 209         /* Reset potential sums */
 210         velecsum         = _mm_setzero_ps();
 211         vvdwsum          = _mm_setzero_ps();
 212
 213         /* Start inner kernel loop */
 214         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 215         {
 216
 217             /* Get j neighbor index, and coordinate index */
 218             jnrA             = jjnr[jidx];
 219             jnrB             = jjnr[jidx+1];
 220             jnrC             = jjnr[jidx+2];
 221             jnrD             = jjnr[jidx+3];
 222             j_coord_offsetA  = DIM*jnrA;
 223             j_coord_offsetB  = DIM*jnrB;
 224             j_coord_offsetC  = DIM*jnrC;
 225             j_coord_offsetD  = DIM*jnrD;
 226
 227             /* load j atom coordinates */
 228             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 229                                               x+j_coord_offsetC,x+j_coord_offsetD,
 230                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 231                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 232
 233             /* Calculate displacement vector */
 234             dx00             = _mm_sub_ps(ix0,jx0);
 235             dy00             = _mm_sub_ps(iy0,jy0);
 236             dz00             = _mm_sub_ps(iz0,jz0);
 237             dx11             = _mm_sub_ps(ix1,jx1);
 238             dy11             = _mm_sub_ps(iy1,jy1);
 239             dz11             = _mm_sub_ps(iz1,jz1);
 240             dx12             = _mm_sub_ps(ix1,jx2);
 241             dy12             = _mm_sub_ps(iy1,jy2);
 242             dz12             = _mm_sub_ps(iz1,jz2);
 243             dx13             = _mm_sub_ps(ix1,jx3);
 244             dy13             = _mm_sub_ps(iy1,jy3);
 245             dz13             = _mm_sub_ps(iz1,jz3);
 246             dx21             = _mm_sub_ps(ix2,jx1);
 247             dy21             = _mm_sub_ps(iy2,jy1);
 248             dz21             = _mm_sub_ps(iz2,jz1);
 249             dx22             = _mm_sub_ps(ix2,jx2);
 250             dy22             = _mm_sub_ps(iy2,jy2);
 251             dz22             = _mm_sub_ps(iz2,jz2);
 252             dx23             = _mm_sub_ps(ix2,jx3);
 253             dy23             = _mm_sub_ps(iy2,jy3);
 254             dz23             = _mm_sub_ps(iz2,jz3);
 255             dx31             = _mm_sub_ps(ix3,jx1);
 256             dy31             = _mm_sub_ps(iy3,jy1);
 257             dz31             = _mm_sub_ps(iz3,jz1);
 258             dx32             = _mm_sub_ps(ix3,jx2);
 259             dy32             = _mm_sub_ps(iy3,jy2);
 260             dz32             = _mm_sub_ps(iz3,jz2);
 261             dx33             = _mm_sub_ps(ix3,jx3);
 262             dy33             = _mm_sub_ps(iy3,jy3);
 263             dz33             = _mm_sub_ps(iz3,jz3);
 264
 265             /* Calculate squared distance and things based on it */
 266             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 267             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 268             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 269             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 270             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 271             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 272             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 273             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 274             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 275             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 276
 277             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 278             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 279             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 280             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 281             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 282             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 283             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 284             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 285             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 286
 287             rinvsq00         = gmx_mm_inv_ps(rsq00);
 288             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 289             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 290             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 291             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 292             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 293             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 294             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 295             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 296             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 297
 298             fjx0             = _mm_setzero_ps();
 299             fjy0             = _mm_setzero_ps();
 300             fjz0             = _mm_setzero_ps();
 301             fjx1             = _mm_setzero_ps();
 302             fjy1             = _mm_setzero_ps();
 303             fjz1             = _mm_setzero_ps();
 304             fjx2             = _mm_setzero_ps();
 305             fjy2             = _mm_setzero_ps();
 306             fjz2             = _mm_setzero_ps();
 307             fjx3             = _mm_setzero_ps();
 308             fjy3             = _mm_setzero_ps();
 309             fjz3             = _mm_setzero_ps();
 310
 311             /**************************
 312              * CALCULATE INTERACTIONS *
 313              **************************/
 314
 315             /* LENNARD-JONES DISPERSION/REPULSION */
 316
 317             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 318             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 319             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 320             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 321             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 322
 323             /* Update potential sum for this i atom from the interaction with this j atom. */
 324             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 325
 326             fscal            = fvdw;
 327
 328             /* Calculate temporary vectorial force */
 329             tx               = _mm_mul_ps(fscal,dx00);
 330             ty               = _mm_mul_ps(fscal,dy00);
 331             tz               = _mm_mul_ps(fscal,dz00);
 332
 333             /* Update vectorial force */
 334             fix0             = _mm_add_ps(fix0,tx);
 335             fiy0             = _mm_add_ps(fiy0,ty);
 336             fiz0             = _mm_add_ps(fiz0,tz);
 337
 338             fjx0             = _mm_add_ps(fjx0,tx);
 339             fjy0             = _mm_add_ps(fjy0,ty);
 340             fjz0             = _mm_add_ps(fjz0,tz);
 341
 342             /**************************
 343              * CALCULATE INTERACTIONS *
 344              **************************/
 345
 346             /* COULOMB ELECTROSTATICS */
 347             velec            = _mm_mul_ps(qq11,rinv11);
 348             felec            = _mm_mul_ps(velec,rinvsq11);
 349
 350             /* Update potential sum for this i atom from the interaction with this j atom. */
 351             velecsum         = _mm_add_ps(velecsum,velec);
 352
 353             fscal            = felec;
 354
 355             /* Calculate temporary vectorial force */
 356             tx               = _mm_mul_ps(fscal,dx11);
 357             ty               = _mm_mul_ps(fscal,dy11);
 358             tz               = _mm_mul_ps(fscal,dz11);
 359
 360             /* Update vectorial force */
 361             fix1             = _mm_add_ps(fix1,tx);
 362             fiy1             = _mm_add_ps(fiy1,ty);
 363             fiz1             = _mm_add_ps(fiz1,tz);
 364
 365             fjx1             = _mm_add_ps(fjx1,tx);
 366             fjy1             = _mm_add_ps(fjy1,ty);
 367             fjz1             = _mm_add_ps(fjz1,tz);
 368
 369             /**************************
 370              * CALCULATE INTERACTIONS *
 371              **************************/
 372
 373             /* COULOMB ELECTROSTATICS */
 374             velec            = _mm_mul_ps(qq12,rinv12);
 375             felec            = _mm_mul_ps(velec,rinvsq12);
 376
 377             /* Update potential sum for this i atom from the interaction with this j atom. */
 378             velecsum         = _mm_add_ps(velecsum,velec);
 379
 380             fscal            = felec;
 381
 382             /* Calculate temporary vectorial force */
 383             tx               = _mm_mul_ps(fscal,dx12);
 384             ty               = _mm_mul_ps(fscal,dy12);
 385             tz               = _mm_mul_ps(fscal,dz12);
 386
 387             /* Update vectorial force */
 388             fix1             = _mm_add_ps(fix1,tx);
 389             fiy1             = _mm_add_ps(fiy1,ty);
 390             fiz1             = _mm_add_ps(fiz1,tz);
 391
 392             fjx2             = _mm_add_ps(fjx2,tx);
 393             fjy2             = _mm_add_ps(fjy2,ty);
 394             fjz2             = _mm_add_ps(fjz2,tz);
 395
 396             /**************************
 397              * CALCULATE INTERACTIONS *
 398              **************************/
 399
 400             /* COULOMB ELECTROSTATICS */
 401             velec            = _mm_mul_ps(qq13,rinv13);
 402             felec            = _mm_mul_ps(velec,rinvsq13);
 403
 404             /* Update potential sum for this i atom from the interaction with this j atom. */
 405             velecsum         = _mm_add_ps(velecsum,velec);
 406
 407             fscal            = felec;
 408
 409             /* Calculate temporary vectorial force */
 410             tx               = _mm_mul_ps(fscal,dx13);
 411             ty               = _mm_mul_ps(fscal,dy13);
 412             tz               = _mm_mul_ps(fscal,dz13);
 413
 414             /* Update vectorial force */
 415             fix1             = _mm_add_ps(fix1,tx);
 416             fiy1             = _mm_add_ps(fiy1,ty);
 417             fiz1             = _mm_add_ps(fiz1,tz);
 418
 419             fjx3             = _mm_add_ps(fjx3,tx);
 420             fjy3             = _mm_add_ps(fjy3,ty);
 421             fjz3             = _mm_add_ps(fjz3,tz);
 422
 423             /**************************
 424              * CALCULATE INTERACTIONS *
 425              **************************/
 426
 427             /* COULOMB ELECTROSTATICS */
 428             velec            = _mm_mul_ps(qq21,rinv21);
 429             felec            = _mm_mul_ps(velec,rinvsq21);
 430
 431             /* Update potential sum for this i atom from the interaction with this j atom. */
 432             velecsum         = _mm_add_ps(velecsum,velec);
 433
 434             fscal            = felec;
 435
 436             /* Calculate temporary vectorial force */
 437             tx               = _mm_mul_ps(fscal,dx21);
 438             ty               = _mm_mul_ps(fscal,dy21);
 439             tz               = _mm_mul_ps(fscal,dz21);
 440
 441             /* Update vectorial force */
 442             fix2             = _mm_add_ps(fix2,tx);
 443             fiy2             = _mm_add_ps(fiy2,ty);
 444             fiz2             = _mm_add_ps(fiz2,tz);
 445
 446             fjx1             = _mm_add_ps(fjx1,tx);
 447             fjy1             = _mm_add_ps(fjy1,ty);
 448             fjz1             = _mm_add_ps(fjz1,tz);
 449
 450             /**************************
 451              * CALCULATE INTERACTIONS *
 452              **************************/
 453
 454             /* COULOMB ELECTROSTATICS */
 455             velec            = _mm_mul_ps(qq22,rinv22);
 456             felec            = _mm_mul_ps(velec,rinvsq22);
 457
 458             /* Update potential sum for this i atom from the interaction with this j atom. */
 459             velecsum         = _mm_add_ps(velecsum,velec);
 460
 461             fscal            = felec;
 462
 463             /* Calculate temporary vectorial force */
 464             tx               = _mm_mul_ps(fscal,dx22);
 465             ty               = _mm_mul_ps(fscal,dy22);
 466             tz               = _mm_mul_ps(fscal,dz22);
 467
 468             /* Update vectorial force */
 469             fix2             = _mm_add_ps(fix2,tx);
 470             fiy2             = _mm_add_ps(fiy2,ty);
 471             fiz2             = _mm_add_ps(fiz2,tz);
 472
 473             fjx2             = _mm_add_ps(fjx2,tx);
 474             fjy2             = _mm_add_ps(fjy2,ty);
 475             fjz2             = _mm_add_ps(fjz2,tz);
 476
 477             /**************************
 478              * CALCULATE INTERACTIONS *
 479              **************************/
 480
 481             /* COULOMB ELECTROSTATICS */
 482             velec            = _mm_mul_ps(qq23,rinv23);
 483             felec            = _mm_mul_ps(velec,rinvsq23);
 484
 485             /* Update potential sum for this i atom from the interaction with this j atom. */
 486             velecsum         = _mm_add_ps(velecsum,velec);
 487
 488             fscal            = felec;
 489
 490             /* Calculate temporary vectorial force */
 491             tx               = _mm_mul_ps(fscal,dx23);
 492             ty               = _mm_mul_ps(fscal,dy23);
 493             tz               = _mm_mul_ps(fscal,dz23);
 494
 495             /* Update vectorial force */
 496             fix2             = _mm_add_ps(fix2,tx);
 497             fiy2             = _mm_add_ps(fiy2,ty);
 498             fiz2             = _mm_add_ps(fiz2,tz);
 499
 500             fjx3             = _mm_add_ps(fjx3,tx);
 501             fjy3             = _mm_add_ps(fjy3,ty);
 502             fjz3             = _mm_add_ps(fjz3,tz);
 503
 504             /**************************
 505              * CALCULATE INTERACTIONS *
 506              **************************/
 507
 508             /* COULOMB ELECTROSTATICS */
 509             velec            = _mm_mul_ps(qq31,rinv31);
 510             felec            = _mm_mul_ps(velec,rinvsq31);
 511
 512             /* Update potential sum for this i atom from the interaction with this j atom. */
 513             velecsum         = _mm_add_ps(velecsum,velec);
 514
 515             fscal            = felec;
 516
 517             /* Calculate temporary vectorial force */
 518             tx               = _mm_mul_ps(fscal,dx31);
 519             ty               = _mm_mul_ps(fscal,dy31);
 520             tz               = _mm_mul_ps(fscal,dz31);
 521
 522             /* Update vectorial force */
 523             fix3             = _mm_add_ps(fix3,tx);
 524             fiy3             = _mm_add_ps(fiy3,ty);
 525             fiz3             = _mm_add_ps(fiz3,tz);
 526
 527             fjx1             = _mm_add_ps(fjx1,tx);
 528             fjy1             = _mm_add_ps(fjy1,ty);
 529             fjz1             = _mm_add_ps(fjz1,tz);
 530
 531             /**************************
 532              * CALCULATE INTERACTIONS *
 533              **************************/
 534
 535             /* COULOMB ELECTROSTATICS */
 536             velec            = _mm_mul_ps(qq32,rinv32);
 537             felec            = _mm_mul_ps(velec,rinvsq32);
 538
 539             /* Update potential sum for this i atom from the interaction with this j atom. */
 540             velecsum         = _mm_add_ps(velecsum,velec);
 541
 542             fscal            = felec;
 543
 544             /* Calculate temporary vectorial force */
 545             tx               = _mm_mul_ps(fscal,dx32);
 546             ty               = _mm_mul_ps(fscal,dy32);
 547             tz               = _mm_mul_ps(fscal,dz32);
 548
 549             /* Update vectorial force */
 550             fix3             = _mm_add_ps(fix3,tx);
 551             fiy3             = _mm_add_ps(fiy3,ty);
 552             fiz3             = _mm_add_ps(fiz3,tz);
 553
 554             fjx2             = _mm_add_ps(fjx2,tx);
 555             fjy2             = _mm_add_ps(fjy2,ty);
 556             fjz2             = _mm_add_ps(fjz2,tz);
 557
 558             /**************************
 559              * CALCULATE INTERACTIONS *
 560              **************************/
 561
 562             /* COULOMB ELECTROSTATICS */
 563             velec            = _mm_mul_ps(qq33,rinv33);
 564             felec            = _mm_mul_ps(velec,rinvsq33);
 565
 566             /* Update potential sum for this i atom from the interaction with this j atom. */
 567             velecsum         = _mm_add_ps(velecsum,velec);
 568
 569             fscal            = felec;
 570
 571             /* Calculate temporary vectorial force */
 572             tx               = _mm_mul_ps(fscal,dx33);
 573             ty               = _mm_mul_ps(fscal,dy33);
 574             tz               = _mm_mul_ps(fscal,dz33);
 575
 576             /* Update vectorial force */
 577             fix3             = _mm_add_ps(fix3,tx);
 578             fiy3             = _mm_add_ps(fiy3,ty);
 579             fiz3             = _mm_add_ps(fiz3,tz);
 580
 581             fjx3             = _mm_add_ps(fjx3,tx);
 582             fjy3             = _mm_add_ps(fjy3,ty);
 583             fjz3             = _mm_add_ps(fjz3,tz);
 584
 585             fjptrA             = f+j_coord_offsetA;
 586             fjptrB             = f+j_coord_offsetB;
 587             fjptrC             = f+j_coord_offsetC;
 588             fjptrD             = f+j_coord_offsetD;
 589
 590             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
 591                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
 592                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
 593
 594             /* Inner loop uses 287 flops */
 595         }
 596
 597         if(jidx<j_index_end)
 598         {
 599
 600             /* Get j neighbor index, and coordinate index */
 601             jnrlistA         = jjnr[jidx];
 602             jnrlistB         = jjnr[jidx+1];
 603             jnrlistC         = jjnr[jidx+2];
 604             jnrlistD         = jjnr[jidx+3];
 605             /* Sign of each element will be negative for non-real atoms.
 606              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 607              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 608              */
 609             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 610             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 611             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 612             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 613             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 614             j_coord_offsetA  = DIM*jnrA;
 615             j_coord_offsetB  = DIM*jnrB;
 616             j_coord_offsetC  = DIM*jnrC;
 617             j_coord_offsetD  = DIM*jnrD;
 618
 619             /* load j atom coordinates */
 620             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 621                                               x+j_coord_offsetC,x+j_coord_offsetD,
 622                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
 623                                               &jy2,&jz2,&jx3,&jy3,&jz3);
 624
 625             /* Calculate displacement vector */
 626             dx00             = _mm_sub_ps(ix0,jx0);
 627             dy00             = _mm_sub_ps(iy0,jy0);
 628             dz00             = _mm_sub_ps(iz0,jz0);
 629             dx11             = _mm_sub_ps(ix1,jx1);
 630             dy11             = _mm_sub_ps(iy1,jy1);
 631             dz11             = _mm_sub_ps(iz1,jz1);
 632             dx12             = _mm_sub_ps(ix1,jx2);
 633             dy12             = _mm_sub_ps(iy1,jy2);
 634             dz12             = _mm_sub_ps(iz1,jz2);
 635             dx13             = _mm_sub_ps(ix1,jx3);
 636             dy13             = _mm_sub_ps(iy1,jy3);
 637             dz13             = _mm_sub_ps(iz1,jz3);
 638             dx21             = _mm_sub_ps(ix2,jx1);
 639             dy21             = _mm_sub_ps(iy2,jy1);
 640             dz21             = _mm_sub_ps(iz2,jz1);
 641             dx22             = _mm_sub_ps(ix2,jx2);
 642             dy22             = _mm_sub_ps(iy2,jy2);
 643             dz22             = _mm_sub_ps(iz2,jz2);
 644             dx23             = _mm_sub_ps(ix2,jx3);
 645             dy23             = _mm_sub_ps(iy2,jy3);
 646             dz23             = _mm_sub_ps(iz2,jz3);
 647             dx31             = _mm_sub_ps(ix3,jx1);
 648             dy31             = _mm_sub_ps(iy3,jy1);
 649             dz31             = _mm_sub_ps(iz3,jz1);
 650             dx32             = _mm_sub_ps(ix3,jx2);
 651             dy32             = _mm_sub_ps(iy3,jy2);
 652             dz32             = _mm_sub_ps(iz3,jz2);
 653             dx33             = _mm_sub_ps(ix3,jx3);
 654             dy33             = _mm_sub_ps(iy3,jy3);
 655             dz33             = _mm_sub_ps(iz3,jz3);
 656
 657             /* Calculate squared distance and things based on it */
 658             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 659             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
 660             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
 661             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
 662             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
 663             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
 664             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
 665             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
 666             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
 667             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
 668
 669             rinv11           = gmx_mm_invsqrt_ps(rsq11);
 670             rinv12           = gmx_mm_invsqrt_ps(rsq12);
 671             rinv13           = gmx_mm_invsqrt_ps(rsq13);
 672             rinv21           = gmx_mm_invsqrt_ps(rsq21);
 673             rinv22           = gmx_mm_invsqrt_ps(rsq22);
 674             rinv23           = gmx_mm_invsqrt_ps(rsq23);
 675             rinv31           = gmx_mm_invsqrt_ps(rsq31);
 676             rinv32           = gmx_mm_invsqrt_ps(rsq32);
 677             rinv33           = gmx_mm_invsqrt_ps(rsq33);
 678
 679             rinvsq00         = gmx_mm_inv_ps(rsq00);
 680             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
 681             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
 682             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
 683             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
 684             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
 685             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
 686             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
 687             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
 688             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
 689
 690             fjx0             = _mm_setzero_ps();
 691             fjy0             = _mm_setzero_ps();
 692             fjz0             = _mm_setzero_ps();
 693             fjx1             = _mm_setzero_ps();
 694             fjy1             = _mm_setzero_ps();
 695             fjz1             = _mm_setzero_ps();
 696             fjx2             = _mm_setzero_ps();
 697             fjy2             = _mm_setzero_ps();
 698             fjz2             = _mm_setzero_ps();
 699             fjx3             = _mm_setzero_ps();
 700             fjy3             = _mm_setzero_ps();
 701             fjz3             = _mm_setzero_ps();
 702
 703             /**************************
 704              * CALCULATE INTERACTIONS *
 705              **************************/
 706
 707             /* LENNARD-JONES DISPERSION/REPULSION */
 708
 709             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
 710             vvdw6            = _mm_mul_ps(c6_00,rinvsix);
 711             vvdw12           = _mm_mul_ps(c12_00,_mm_mul_ps(rinvsix,rinvsix));
 712             vvdw             = _mm_sub_ps( _mm_mul_ps(vvdw12,one_twelfth) , _mm_mul_ps(vvdw6,one_sixth) );
 713             fvdw             = _mm_mul_ps(_mm_sub_ps(vvdw12,vvdw6),rinvsq00);
 714
 715             /* Update potential sum for this i atom from the interaction with this j atom. */
 716             vvdw             = _mm_andnot_ps(dummy_mask,vvdw);
 717             vvdwsum          = _mm_add_ps(vvdwsum,vvdw);
 718
 719             fscal            = fvdw;
 720
 721             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 722
 723             /* Calculate temporary vectorial force */
 724             tx               = _mm_mul_ps(fscal,dx00);
 725             ty               = _mm_mul_ps(fscal,dy00);
 726             tz               = _mm_mul_ps(fscal,dz00);
 727
 728             /* Update vectorial force */
 729             fix0             = _mm_add_ps(fix0,tx);
 730             fiy0             = _mm_add_ps(fiy0,ty);
 731             fiz0             = _mm_add_ps(fiz0,tz);
 732
 733             fjx0             = _mm_add_ps(fjx0,tx);
 734             fjy0             = _mm_add_ps(fjy0,ty);
 735             fjz0             = _mm_add_ps(fjz0,tz);
 736
 737             /**************************
 738              * CALCULATE INTERACTIONS *
 739              **************************/
 740
 741             /* COULOMB ELECTROSTATICS */
 742             velec            = _mm_mul_ps(qq11,rinv11);
 743             felec            = _mm_mul_ps(velec,rinvsq11);
 744
 745             /* Update potential sum for this i atom from the interaction with this j atom. */
 746             velec            = _mm_andnot_ps(dummy_mask,velec);
 747             velecsum         = _mm_add_ps(velecsum,velec);
 748
 749             fscal            = felec;
 750
 751             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 752
 753             /* Calculate temporary vectorial force */
 754             tx               = _mm_mul_ps(fscal,dx11);
 755             ty               = _mm_mul_ps(fscal,dy11);
 756             tz               = _mm_mul_ps(fscal,dz11);
 757
 758             /* Update vectorial force */
 759             fix1             = _mm_add_ps(fix1,tx);
 760             fiy1             = _mm_add_ps(fiy1,ty);
 761             fiz1             = _mm_add_ps(fiz1,tz);
 762
 763             fjx1             = _mm_add_ps(fjx1,tx);
 764             fjy1             = _mm_add_ps(fjy1,ty);
 765             fjz1             = _mm_add_ps(fjz1,tz);
 766
 767             /**************************
 768              * CALCULATE INTERACTIONS *
 769              **************************/
 770
 771             /* COULOMB ELECTROSTATICS */
 772             velec            = _mm_mul_ps(qq12,rinv12);
 773             felec            = _mm_mul_ps(velec,rinvsq12);
 774
 775             /* Update potential sum for this i atom from the interaction with this j atom. */
 776             velec            = _mm_andnot_ps(dummy_mask,velec);
 777             velecsum         = _mm_add_ps(velecsum,velec);
 778
 779             fscal            = felec;
 780
 781             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 782
 783             /* Calculate temporary vectorial force */
 784             tx               = _mm_mul_ps(fscal,dx12);
 785             ty               = _mm_mul_ps(fscal,dy12);
 786             tz               = _mm_mul_ps(fscal,dz12);
 787
 788             /* Update vectorial force */
 789             fix1             = _mm_add_ps(fix1,tx);
 790             fiy1             = _mm_add_ps(fiy1,ty);
 791             fiz1             = _mm_add_ps(fiz1,tz);
 792
 793             fjx2             = _mm_add_ps(fjx2,tx);
 794             fjy2             = _mm_add_ps(fjy2,ty);
 795             fjz2             = _mm_add_ps(fjz2,tz);
 796
 797             /**************************
 798              * CALCULATE INTERACTIONS *
 799              **************************/
 800
 801             /* COULOMB ELECTROSTATICS */
 802             velec            = _mm_mul_ps(qq13,rinv13);
 803             felec            = _mm_mul_ps(velec,rinvsq13);
 804
 805             /* Update potential sum for this i atom from the interaction with this j atom. */
 806             velec            = _mm_andnot_ps(dummy_mask,velec);
 807             velecsum         = _mm_add_ps(velecsum,velec);
 808
 809             fscal            = felec;
 810
 811             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 812
 813             /* Calculate temporary vectorial force */
 814             tx               = _mm_mul_ps(fscal,dx13);
 815             ty               = _mm_mul_ps(fscal,dy13);
 816             tz               = _mm_mul_ps(fscal,dz13);
 817
 818             /* Update vectorial force */
 819             fix1             = _mm_add_ps(fix1,tx);
 820             fiy1             = _mm_add_ps(fiy1,ty);
 821             fiz1             = _mm_add_ps(fiz1,tz);
 822
 823             fjx3             = _mm_add_ps(fjx3,tx);
 824             fjy3             = _mm_add_ps(fjy3,ty);
 825             fjz3             = _mm_add_ps(fjz3,tz);
 826
 827             /**************************
 828              * CALCULATE INTERACTIONS *
 829              **************************/
 830
 831             /* COULOMB ELECTROSTATICS */
 832             velec            = _mm_mul_ps(qq21,rinv21);
 833             felec            = _mm_mul_ps(velec,rinvsq21);
 834
 835             /* Update potential sum for this i atom from the interaction with this j atom. */
 836             velec            = _mm_andnot_ps(dummy_mask,velec);
 837             velecsum         = _mm_add_ps(velecsum,velec);
 838
 839             fscal            = felec;
 840
 841             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 842
 843             /* Calculate temporary vectorial force */
 844             tx               = _mm_mul_ps(fscal,dx21);
 845             ty               = _mm_mul_ps(fscal,dy21);
 846             tz               = _mm_mul_ps(fscal,dz21);
 847
 848             /* Update vectorial force */
 849             fix2             = _mm_add_ps(fix2,tx);
 850             fiy2             = _mm_add_ps(fiy2,ty);
 851             fiz2             = _mm_add_ps(fiz2,tz);
 852
 853             fjx1             = _mm_add_ps(fjx1,tx);
 854             fjy1             = _mm_add_ps(fjy1,ty);
 855             fjz1             = _mm_add_ps(fjz1,tz);
 856
 857             /**************************
 858              * CALCULATE INTERACTIONS *
 859              **************************/
 860
 861             /* COULOMB ELECTROSTATICS */
 862             velec            = _mm_mul_ps(qq22,rinv22);
 863             felec            = _mm_mul_ps(velec,rinvsq22);
 864
 865             /* Update potential sum for this i atom from the interaction with this j atom. */
 866             velec            = _mm_andnot_ps(dummy_mask,velec);
 867             velecsum         = _mm_add_ps(velecsum,velec);
 868
 869             fscal            = felec;
 870
 871             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 872
 873             /* Calculate temporary vectorial force */
 874             tx               = _mm_mul_ps(fscal,dx22);
 875             ty               = _mm_mul_ps(fscal,dy22);
 876             tz               = _mm_mul_ps(fscal,dz22);
 877
 878             /* Update vectorial force */
 879             fix2             = _mm_add_ps(fix2,tx);
 880             fiy2             = _mm_add_ps(fiy2,ty);
 881             fiz2             = _mm_add_ps(fiz2,tz);
 882
 883             fjx2             = _mm_add_ps(fjx2,tx);
 884             fjy2             = _mm_add_ps(fjy2,ty);
 885             fjz2             = _mm_add_ps(fjz2,tz);
 886
 887             /**************************
 888              * CALCULATE INTERACTIONS *
 889              **************************/
 890
 891             /* COULOMB ELECTROSTATICS */
 892             velec            = _mm_mul_ps(qq23,rinv23);
 893             felec            = _mm_mul_ps(velec,rinvsq23);
 894
 895             /* Update potential sum for this i atom from the interaction with this j atom. */
 896             velec            = _mm_andnot_ps(dummy_mask,velec);
 897             velecsum         = _mm_add_ps(velecsum,velec);
 898
 899             fscal            = felec;
 900
 901             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 902
 903             /* Calculate temporary vectorial force */
 904             tx               = _mm_mul_ps(fscal,dx23);
 905             ty               = _mm_mul_ps(fscal,dy23);
 906             tz               = _mm_mul_ps(fscal,dz23);
 907
 908             /* Update vectorial force */
 909             fix2             = _mm_add_ps(fix2,tx);
 910             fiy2             = _mm_add_ps(fiy2,ty);
 911             fiz2             = _mm_add_ps(fiz2,tz);
 912
 913             fjx3             = _mm_add_ps(fjx3,tx);
 914             fjy3             = _mm_add_ps(fjy3,ty);
 915             fjz3             = _mm_add_ps(fjz3,tz);
 916
 917             /**************************
 918              * CALCULATE INTERACTIONS *
 919              **************************/
 920
 921             /* COULOMB ELECTROSTATICS */
 922             velec            = _mm_mul_ps(qq31,rinv31);
 923             felec            = _mm_mul_ps(velec,rinvsq31);
 924
 925             /* Update potential sum for this i atom from the interaction with this j atom. */
 926             velec            = _mm_andnot_ps(dummy_mask,velec);
 927             velecsum         = _mm_add_ps(velecsum,velec);
 928
 929             fscal            = felec;
 930
 931             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 932
 933             /* Calculate temporary vectorial force */
 934             tx               = _mm_mul_ps(fscal,dx31);
 935             ty               = _mm_mul_ps(fscal,dy31);
 936             tz               = _mm_mul_ps(fscal,dz31);
 937
 938             /* Update vectorial force */
 939             fix3             = _mm_add_ps(fix3,tx);
 940             fiy3             = _mm_add_ps(fiy3,ty);
 941             fiz3             = _mm_add_ps(fiz3,tz);
 942
 943             fjx1             = _mm_add_ps(fjx1,tx);
 944             fjy1             = _mm_add_ps(fjy1,ty);
 945             fjz1             = _mm_add_ps(fjz1,tz);
 946
 947             /**************************
 948              * CALCULATE INTERACTIONS *
 949              **************************/
 950
 951             /* COULOMB ELECTROSTATICS */
 952             velec            = _mm_mul_ps(qq32,rinv32);
 953             felec            = _mm_mul_ps(velec,rinvsq32);
 954
 955             /* Update potential sum for this i atom from the interaction with this j atom. */
 956             velec            = _mm_andnot_ps(dummy_mask,velec);
 957             velecsum         = _mm_add_ps(velecsum,velec);
 958
 959             fscal            = felec;
 960
 961             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 962
 963             /* Calculate temporary vectorial force */
 964             tx               = _mm_mul_ps(fscal,dx32);
 965             ty               = _mm_mul_ps(fscal,dy32);
 966             tz               = _mm_mul_ps(fscal,dz32);
 967
 968             /* Update vectorial force */
 969             fix3             = _mm_add_ps(fix3,tx);
 970             fiy3             = _mm_add_ps(fiy3,ty);
 971             fiz3             = _mm_add_ps(fiz3,tz);
 972
 973             fjx2             = _mm_add_ps(fjx2,tx);
 974             fjy2             = _mm_add_ps(fjy2,ty);
 975             fjz2             = _mm_add_ps(fjz2,tz);
 976
 977             /**************************
 978              * CALCULATE INTERACTIONS *
 979              **************************/
 980
 981             /* COULOMB ELECTROSTATICS */
 982             velec            = _mm_mul_ps(qq33,rinv33);
 983             felec            = _mm_mul_ps(velec,rinvsq33);
 984
 985             /* Update potential sum for this i atom from the interaction with this j atom. */
 986             velec            = _mm_andnot_ps(dummy_mask,velec);
 987             velecsum         = _mm_add_ps(velecsum,velec);
 988
 989             fscal            = felec;
 990
 991             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 992
 993             /* Calculate temporary vectorial force */
 994             tx               = _mm_mul_ps(fscal,dx33);
 995             ty               = _mm_mul_ps(fscal,dy33);
 996             tz               = _mm_mul_ps(fscal,dz33);
 997
 998             /* Update vectorial force */
 999             fix3             = _mm_add_ps(fix3,tx);
1000             fiy3             = _mm_add_ps(fiy3,ty);
1001             fiz3             = _mm_add_ps(fiz3,tz);
1002
1003             fjx3             = _mm_add_ps(fjx3,tx);
1004             fjy3             = _mm_add_ps(fjy3,ty);
1005             fjz3             = _mm_add_ps(fjz3,tz);
1006
1007             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1008             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1009             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1010             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1011
1012             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1013                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1014                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1015
1016             /* Inner loop uses 287 flops */
1017         }
1018
1019         /* End of innermost loop */
1020
1021         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1022                                               f+i_coord_offset,fshift+i_shift_offset);
1023
1024         ggid                        = gid[iidx];
1025         /* Update potential energies */
1026         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1027         gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1028
1029         /* Increment number of inner iterations */
1030         inneriter                  += j_index_end - j_index_start;
1031
1032         /* Outer loop uses 26 flops */
1033     }
1034
1035     /* Increment number of outer iterations */
1036     outeriter        += nri;
1037
1038     /* Update outer/inner flops */
1039
1040     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*287);
1041 }
1042 /*
1043  * Gromacs nonbonded kernel:   nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_single
1044  * Electrostatics interaction: Coulomb
1045  * VdW interaction:            LennardJones
1046  * Geometry:                   Water4-Water4
1047  * Calculate force/pot:        Force
1048  */
1049 void
1050 nb_kernel_ElecCoul_VdwLJ_GeomW4W4_F_sse2_single
1051                     (t_nblist                    * gmx_restrict       nlist,
1052                      rvec                        * gmx_restrict          xx,
1053                      rvec                        * gmx_restrict          ff,
1054                      t_forcerec                  * gmx_restrict          fr,
1055                      t_mdatoms                   * gmx_restrict     mdatoms,
1056                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1057                      t_nrnb                      * gmx_restrict        nrnb)
1058 {
1059     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1060      * just 0 for non-waters.
1061      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1062      * jnr indices corresponding to data put in the four positions in the SIMD register.
1063      */
1064     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
1065     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1066     int              jnrA,jnrB,jnrC,jnrD;
1067     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1068     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1069     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
1070     real             rcutoff_scalar;
1071     real             *shiftvec,*fshift,*x,*f;
1072     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1073     real             scratch[4*DIM];
1074     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1075     int              vdwioffset0;
1076     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1077     int              vdwioffset1;
1078     __m128           ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1079     int              vdwioffset2;
1080     __m128           ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1081     int              vdwioffset3;
1082     __m128           ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1083     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1084     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1085     int              vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1086     __m128           jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1087     int              vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1088     __m128           jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1089     int              vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1090     __m128           jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1091     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1092     __m128           dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1093     __m128           dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1094     __m128           dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1095     __m128           dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1096     __m128           dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1097     __m128           dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1098     __m128           dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1099     __m128           dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1100     __m128           dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1101     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
1102     real             *charge;
1103     int              nvdwtype;
1104     __m128           rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1105     int              *vdwtype;
1106     real             *vdwparam;
1107     __m128           one_sixth   = _mm_set1_ps(1.0/6.0);
1108     __m128           one_twelfth = _mm_set1_ps(1.0/12.0);
1109     __m128           dummy_mask,cutoff_mask;
1110     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1111     __m128           one     = _mm_set1_ps(1.0);
1112     __m128           two     = _mm_set1_ps(2.0);
1113     x                = xx[0];
1114     f                = ff[0];
1115
1116     nri              = nlist->nri;
1117     iinr             = nlist->iinr;
1118     jindex           = nlist->jindex;
1119     jjnr             = nlist->jjnr;
1120     shiftidx         = nlist->shift;
1121     gid              = nlist->gid;
1122     shiftvec         = fr->shift_vec[0];
1123     fshift           = fr->fshift[0];
1124     facel            = _mm_set1_ps(fr->epsfac);
1125     charge           = mdatoms->chargeA;
1126     nvdwtype         = fr->ntype;
1127     vdwparam         = fr->nbfp;
1128     vdwtype          = mdatoms->typeA;
1129
1130     /* Setup water-specific parameters */
1131     inr              = nlist->iinr[0];
1132     iq1              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1133     iq2              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1134     iq3              = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1135     vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
1136
1137     jq1              = _mm_set1_ps(charge[inr+1]);
1138     jq2              = _mm_set1_ps(charge[inr+2]);
1139     jq3              = _mm_set1_ps(charge[inr+3]);
1140     vdwjidx0A        = 2*vdwtype[inr+0];
1141     c6_00            = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1142     c12_00           = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1143     qq11             = _mm_mul_ps(iq1,jq1);
1144     qq12             = _mm_mul_ps(iq1,jq2);
1145     qq13             = _mm_mul_ps(iq1,jq3);
1146     qq21             = _mm_mul_ps(iq2,jq1);
1147     qq22             = _mm_mul_ps(iq2,jq2);
1148     qq23             = _mm_mul_ps(iq2,jq3);
1149     qq31             = _mm_mul_ps(iq3,jq1);
1150     qq32             = _mm_mul_ps(iq3,jq2);
1151     qq33             = _mm_mul_ps(iq3,jq3);
1152
1153     /* Avoid stupid compiler warnings */
1154     jnrA = jnrB = jnrC = jnrD = 0;
1155     j_coord_offsetA = 0;
1156     j_coord_offsetB = 0;
1157     j_coord_offsetC = 0;
1158     j_coord_offsetD = 0;
1159
1160     outeriter        = 0;
1161     inneriter        = 0;
1162
1163     for(iidx=0;iidx<4*DIM;iidx++)
1164     {
1165         scratch[iidx] = 0.0;
1166     }
1167
1168     /* Start outer loop over neighborlists */
1169     for(iidx=0; iidx<nri; iidx++)
1170     {
1171         /* Load shift vector for this list */
1172         i_shift_offset   = DIM*shiftidx[iidx];
1173
1174         /* Load limits for loop over neighbors */
1175         j_index_start    = jindex[iidx];
1176         j_index_end      = jindex[iidx+1];
1177
1178         /* Get outer coordinate index */
1179         inr              = iinr[iidx];
1180         i_coord_offset   = DIM*inr;
1181
1182         /* Load i particle coords and add shift vector */
1183         gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1184                                                  &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1185
1186         fix0             = _mm_setzero_ps();
1187         fiy0             = _mm_setzero_ps();
1188         fiz0             = _mm_setzero_ps();
1189         fix1             = _mm_setzero_ps();
1190         fiy1             = _mm_setzero_ps();
1191         fiz1             = _mm_setzero_ps();
1192         fix2             = _mm_setzero_ps();
1193         fiy2             = _mm_setzero_ps();
1194         fiz2             = _mm_setzero_ps();
1195         fix3             = _mm_setzero_ps();
1196         fiy3             = _mm_setzero_ps();
1197         fiz3             = _mm_setzero_ps();
1198
1199         /* Start inner kernel loop */
1200         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1201         {
1202
1203             /* Get j neighbor index, and coordinate index */
1204             jnrA             = jjnr[jidx];
1205             jnrB             = jjnr[jidx+1];
1206             jnrC             = jjnr[jidx+2];
1207             jnrD             = jjnr[jidx+3];
1208             j_coord_offsetA  = DIM*jnrA;
1209             j_coord_offsetB  = DIM*jnrB;
1210             j_coord_offsetC  = DIM*jnrC;
1211             j_coord_offsetD  = DIM*jnrD;
1212
1213             /* load j atom coordinates */
1214             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1215                                               x+j_coord_offsetC,x+j_coord_offsetD,
1216                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1217                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1218
1219             /* Calculate displacement vector */
1220             dx00             = _mm_sub_ps(ix0,jx0);
1221             dy00             = _mm_sub_ps(iy0,jy0);
1222             dz00             = _mm_sub_ps(iz0,jz0);
1223             dx11             = _mm_sub_ps(ix1,jx1);
1224             dy11             = _mm_sub_ps(iy1,jy1);
1225             dz11             = _mm_sub_ps(iz1,jz1);
1226             dx12             = _mm_sub_ps(ix1,jx2);
1227             dy12             = _mm_sub_ps(iy1,jy2);
1228             dz12             = _mm_sub_ps(iz1,jz2);
1229             dx13             = _mm_sub_ps(ix1,jx3);
1230             dy13             = _mm_sub_ps(iy1,jy3);
1231             dz13             = _mm_sub_ps(iz1,jz3);
1232             dx21             = _mm_sub_ps(ix2,jx1);
1233             dy21             = _mm_sub_ps(iy2,jy1);
1234             dz21             = _mm_sub_ps(iz2,jz1);
1235             dx22             = _mm_sub_ps(ix2,jx2);
1236             dy22             = _mm_sub_ps(iy2,jy2);
1237             dz22             = _mm_sub_ps(iz2,jz2);
1238             dx23             = _mm_sub_ps(ix2,jx3);
1239             dy23             = _mm_sub_ps(iy2,jy3);
1240             dz23             = _mm_sub_ps(iz2,jz3);
1241             dx31             = _mm_sub_ps(ix3,jx1);
1242             dy31             = _mm_sub_ps(iy3,jy1);
1243             dz31             = _mm_sub_ps(iz3,jz1);
1244             dx32             = _mm_sub_ps(ix3,jx2);
1245             dy32             = _mm_sub_ps(iy3,jy2);
1246             dz32             = _mm_sub_ps(iz3,jz2);
1247             dx33             = _mm_sub_ps(ix3,jx3);
1248             dy33             = _mm_sub_ps(iy3,jy3);
1249             dz33             = _mm_sub_ps(iz3,jz3);
1250
1251             /* Calculate squared distance and things based on it */
1252             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1253             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1254             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1255             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1256             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1257             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1258             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1259             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1260             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1261             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1262
1263             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1264             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1265             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1266             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1267             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1268             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1269             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1270             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1271             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1272
1273             rinvsq00         = gmx_mm_inv_ps(rsq00);
1274             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1275             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1276             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1277             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1278             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1279             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1280             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1281             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1282             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1283
1284             fjx0             = _mm_setzero_ps();
1285             fjy0             = _mm_setzero_ps();
1286             fjz0             = _mm_setzero_ps();
1287             fjx1             = _mm_setzero_ps();
1288             fjy1             = _mm_setzero_ps();
1289             fjz1             = _mm_setzero_ps();
1290             fjx2             = _mm_setzero_ps();
1291             fjy2             = _mm_setzero_ps();
1292             fjz2             = _mm_setzero_ps();
1293             fjx3             = _mm_setzero_ps();
1294             fjy3             = _mm_setzero_ps();
1295             fjz3             = _mm_setzero_ps();
1296
1297             /**************************
1298              * CALCULATE INTERACTIONS *
1299              **************************/
1300
1301             /* LENNARD-JONES DISPERSION/REPULSION */
1302
1303             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1304             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1305
1306             fscal            = fvdw;
1307
1308             /* Calculate temporary vectorial force */
1309             tx               = _mm_mul_ps(fscal,dx00);
1310             ty               = _mm_mul_ps(fscal,dy00);
1311             tz               = _mm_mul_ps(fscal,dz00);
1312
1313             /* Update vectorial force */
1314             fix0             = _mm_add_ps(fix0,tx);
1315             fiy0             = _mm_add_ps(fiy0,ty);
1316             fiz0             = _mm_add_ps(fiz0,tz);
1317
1318             fjx0             = _mm_add_ps(fjx0,tx);
1319             fjy0             = _mm_add_ps(fjy0,ty);
1320             fjz0             = _mm_add_ps(fjz0,tz);
1321
1322             /**************************
1323              * CALCULATE INTERACTIONS *
1324              **************************/
1325
1326             /* COULOMB ELECTROSTATICS */
1327             velec            = _mm_mul_ps(qq11,rinv11);
1328             felec            = _mm_mul_ps(velec,rinvsq11);
1329
1330             fscal            = felec;
1331
1332             /* Calculate temporary vectorial force */
1333             tx               = _mm_mul_ps(fscal,dx11);
1334             ty               = _mm_mul_ps(fscal,dy11);
1335             tz               = _mm_mul_ps(fscal,dz11);
1336
1337             /* Update vectorial force */
1338             fix1             = _mm_add_ps(fix1,tx);
1339             fiy1             = _mm_add_ps(fiy1,ty);
1340             fiz1             = _mm_add_ps(fiz1,tz);
1341
1342             fjx1             = _mm_add_ps(fjx1,tx);
1343             fjy1             = _mm_add_ps(fjy1,ty);
1344             fjz1             = _mm_add_ps(fjz1,tz);
1345
1346             /**************************
1347              * CALCULATE INTERACTIONS *
1348              **************************/
1349
1350             /* COULOMB ELECTROSTATICS */
1351             velec            = _mm_mul_ps(qq12,rinv12);
1352             felec            = _mm_mul_ps(velec,rinvsq12);
1353
1354             fscal            = felec;
1355
1356             /* Calculate temporary vectorial force */
1357             tx               = _mm_mul_ps(fscal,dx12);
1358             ty               = _mm_mul_ps(fscal,dy12);
1359             tz               = _mm_mul_ps(fscal,dz12);
1360
1361             /* Update vectorial force */
1362             fix1             = _mm_add_ps(fix1,tx);
1363             fiy1             = _mm_add_ps(fiy1,ty);
1364             fiz1             = _mm_add_ps(fiz1,tz);
1365
1366             fjx2             = _mm_add_ps(fjx2,tx);
1367             fjy2             = _mm_add_ps(fjy2,ty);
1368             fjz2             = _mm_add_ps(fjz2,tz);
1369
1370             /**************************
1371              * CALCULATE INTERACTIONS *
1372              **************************/
1373
1374             /* COULOMB ELECTROSTATICS */
1375             velec            = _mm_mul_ps(qq13,rinv13);
1376             felec            = _mm_mul_ps(velec,rinvsq13);
1377
1378             fscal            = felec;
1379
1380             /* Calculate temporary vectorial force */
1381             tx               = _mm_mul_ps(fscal,dx13);
1382             ty               = _mm_mul_ps(fscal,dy13);
1383             tz               = _mm_mul_ps(fscal,dz13);
1384
1385             /* Update vectorial force */
1386             fix1             = _mm_add_ps(fix1,tx);
1387             fiy1             = _mm_add_ps(fiy1,ty);
1388             fiz1             = _mm_add_ps(fiz1,tz);
1389
1390             fjx3             = _mm_add_ps(fjx3,tx);
1391             fjy3             = _mm_add_ps(fjy3,ty);
1392             fjz3             = _mm_add_ps(fjz3,tz);
1393
1394             /**************************
1395              * CALCULATE INTERACTIONS *
1396              **************************/
1397
1398             /* COULOMB ELECTROSTATICS */
1399             velec            = _mm_mul_ps(qq21,rinv21);
1400             felec            = _mm_mul_ps(velec,rinvsq21);
1401
1402             fscal            = felec;
1403
1404             /* Calculate temporary vectorial force */
1405             tx               = _mm_mul_ps(fscal,dx21);
1406             ty               = _mm_mul_ps(fscal,dy21);
1407             tz               = _mm_mul_ps(fscal,dz21);
1408
1409             /* Update vectorial force */
1410             fix2             = _mm_add_ps(fix2,tx);
1411             fiy2             = _mm_add_ps(fiy2,ty);
1412             fiz2             = _mm_add_ps(fiz2,tz);
1413
1414             fjx1             = _mm_add_ps(fjx1,tx);
1415             fjy1             = _mm_add_ps(fjy1,ty);
1416             fjz1             = _mm_add_ps(fjz1,tz);
1417
1418             /**************************
1419              * CALCULATE INTERACTIONS *
1420              **************************/
1421
1422             /* COULOMB ELECTROSTATICS */
1423             velec            = _mm_mul_ps(qq22,rinv22);
1424             felec            = _mm_mul_ps(velec,rinvsq22);
1425
1426             fscal            = felec;
1427
1428             /* Calculate temporary vectorial force */
1429             tx               = _mm_mul_ps(fscal,dx22);
1430             ty               = _mm_mul_ps(fscal,dy22);
1431             tz               = _mm_mul_ps(fscal,dz22);
1432
1433             /* Update vectorial force */
1434             fix2             = _mm_add_ps(fix2,tx);
1435             fiy2             = _mm_add_ps(fiy2,ty);
1436             fiz2             = _mm_add_ps(fiz2,tz);
1437
1438             fjx2             = _mm_add_ps(fjx2,tx);
1439             fjy2             = _mm_add_ps(fjy2,ty);
1440             fjz2             = _mm_add_ps(fjz2,tz);
1441
1442             /**************************
1443              * CALCULATE INTERACTIONS *
1444              **************************/
1445
1446             /* COULOMB ELECTROSTATICS */
1447             velec            = _mm_mul_ps(qq23,rinv23);
1448             felec            = _mm_mul_ps(velec,rinvsq23);
1449
1450             fscal            = felec;
1451
1452             /* Calculate temporary vectorial force */
1453             tx               = _mm_mul_ps(fscal,dx23);
1454             ty               = _mm_mul_ps(fscal,dy23);
1455             tz               = _mm_mul_ps(fscal,dz23);
1456
1457             /* Update vectorial force */
1458             fix2             = _mm_add_ps(fix2,tx);
1459             fiy2             = _mm_add_ps(fiy2,ty);
1460             fiz2             = _mm_add_ps(fiz2,tz);
1461
1462             fjx3             = _mm_add_ps(fjx3,tx);
1463             fjy3             = _mm_add_ps(fjy3,ty);
1464             fjz3             = _mm_add_ps(fjz3,tz);
1465
1466             /**************************
1467              * CALCULATE INTERACTIONS *
1468              **************************/
1469
1470             /* COULOMB ELECTROSTATICS */
1471             velec            = _mm_mul_ps(qq31,rinv31);
1472             felec            = _mm_mul_ps(velec,rinvsq31);
1473
1474             fscal            = felec;
1475
1476             /* Calculate temporary vectorial force */
1477             tx               = _mm_mul_ps(fscal,dx31);
1478             ty               = _mm_mul_ps(fscal,dy31);
1479             tz               = _mm_mul_ps(fscal,dz31);
1480
1481             /* Update vectorial force */
1482             fix3             = _mm_add_ps(fix3,tx);
1483             fiy3             = _mm_add_ps(fiy3,ty);
1484             fiz3             = _mm_add_ps(fiz3,tz);
1485
1486             fjx1             = _mm_add_ps(fjx1,tx);
1487             fjy1             = _mm_add_ps(fjy1,ty);
1488             fjz1             = _mm_add_ps(fjz1,tz);
1489
1490             /**************************
1491              * CALCULATE INTERACTIONS *
1492              **************************/
1493
1494             /* COULOMB ELECTROSTATICS */
1495             velec            = _mm_mul_ps(qq32,rinv32);
1496             felec            = _mm_mul_ps(velec,rinvsq32);
1497
1498             fscal            = felec;
1499
1500             /* Calculate temporary vectorial force */
1501             tx               = _mm_mul_ps(fscal,dx32);
1502             ty               = _mm_mul_ps(fscal,dy32);
1503             tz               = _mm_mul_ps(fscal,dz32);
1504
1505             /* Update vectorial force */
1506             fix3             = _mm_add_ps(fix3,tx);
1507             fiy3             = _mm_add_ps(fiy3,ty);
1508             fiz3             = _mm_add_ps(fiz3,tz);
1509
1510             fjx2             = _mm_add_ps(fjx2,tx);
1511             fjy2             = _mm_add_ps(fjy2,ty);
1512             fjz2             = _mm_add_ps(fjz2,tz);
1513
1514             /**************************
1515              * CALCULATE INTERACTIONS *
1516              **************************/
1517
1518             /* COULOMB ELECTROSTATICS */
1519             velec            = _mm_mul_ps(qq33,rinv33);
1520             felec            = _mm_mul_ps(velec,rinvsq33);
1521
1522             fscal            = felec;
1523
1524             /* Calculate temporary vectorial force */
1525             tx               = _mm_mul_ps(fscal,dx33);
1526             ty               = _mm_mul_ps(fscal,dy33);
1527             tz               = _mm_mul_ps(fscal,dz33);
1528
1529             /* Update vectorial force */
1530             fix3             = _mm_add_ps(fix3,tx);
1531             fiy3             = _mm_add_ps(fiy3,ty);
1532             fiz3             = _mm_add_ps(fiz3,tz);
1533
1534             fjx3             = _mm_add_ps(fjx3,tx);
1535             fjy3             = _mm_add_ps(fjy3,ty);
1536             fjz3             = _mm_add_ps(fjz3,tz);
1537
1538             fjptrA             = f+j_coord_offsetA;
1539             fjptrB             = f+j_coord_offsetB;
1540             fjptrC             = f+j_coord_offsetC;
1541             fjptrD             = f+j_coord_offsetD;
1542
1543             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1544                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1545                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1546
1547             /* Inner loop uses 273 flops */
1548         }
1549
1550         if(jidx<j_index_end)
1551         {
1552
1553             /* Get j neighbor index, and coordinate index */
1554             jnrlistA         = jjnr[jidx];
1555             jnrlistB         = jjnr[jidx+1];
1556             jnrlistC         = jjnr[jidx+2];
1557             jnrlistD         = jjnr[jidx+3];
1558             /* Sign of each element will be negative for non-real atoms.
1559              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1560              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1561              */
1562             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1563             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
1564             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
1565             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
1566             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
1567             j_coord_offsetA  = DIM*jnrA;
1568             j_coord_offsetB  = DIM*jnrB;
1569             j_coord_offsetC  = DIM*jnrC;
1570             j_coord_offsetD  = DIM*jnrD;
1571
1572             /* load j atom coordinates */
1573             gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1574                                               x+j_coord_offsetC,x+j_coord_offsetD,
1575                                               &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1576                                               &jy2,&jz2,&jx3,&jy3,&jz3);
1577
1578             /* Calculate displacement vector */
1579             dx00             = _mm_sub_ps(ix0,jx0);
1580             dy00             = _mm_sub_ps(iy0,jy0);
1581             dz00             = _mm_sub_ps(iz0,jz0);
1582             dx11             = _mm_sub_ps(ix1,jx1);
1583             dy11             = _mm_sub_ps(iy1,jy1);
1584             dz11             = _mm_sub_ps(iz1,jz1);
1585             dx12             = _mm_sub_ps(ix1,jx2);
1586             dy12             = _mm_sub_ps(iy1,jy2);
1587             dz12             = _mm_sub_ps(iz1,jz2);
1588             dx13             = _mm_sub_ps(ix1,jx3);
1589             dy13             = _mm_sub_ps(iy1,jy3);
1590             dz13             = _mm_sub_ps(iz1,jz3);
1591             dx21             = _mm_sub_ps(ix2,jx1);
1592             dy21             = _mm_sub_ps(iy2,jy1);
1593             dz21             = _mm_sub_ps(iz2,jz1);
1594             dx22             = _mm_sub_ps(ix2,jx2);
1595             dy22             = _mm_sub_ps(iy2,jy2);
1596             dz22             = _mm_sub_ps(iz2,jz2);
1597             dx23             = _mm_sub_ps(ix2,jx3);
1598             dy23             = _mm_sub_ps(iy2,jy3);
1599             dz23             = _mm_sub_ps(iz2,jz3);
1600             dx31             = _mm_sub_ps(ix3,jx1);
1601             dy31             = _mm_sub_ps(iy3,jy1);
1602             dz31             = _mm_sub_ps(iz3,jz1);
1603             dx32             = _mm_sub_ps(ix3,jx2);
1604             dy32             = _mm_sub_ps(iy3,jy2);
1605             dz32             = _mm_sub_ps(iz3,jz2);
1606             dx33             = _mm_sub_ps(ix3,jx3);
1607             dy33             = _mm_sub_ps(iy3,jy3);
1608             dz33             = _mm_sub_ps(iz3,jz3);
1609
1610             /* Calculate squared distance and things based on it */
1611             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1612             rsq11            = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1613             rsq12            = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1614             rsq13            = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1615             rsq21            = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1616             rsq22            = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1617             rsq23            = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1618             rsq31            = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1619             rsq32            = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1620             rsq33            = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1621
1622             rinv11           = gmx_mm_invsqrt_ps(rsq11);
1623             rinv12           = gmx_mm_invsqrt_ps(rsq12);
1624             rinv13           = gmx_mm_invsqrt_ps(rsq13);
1625             rinv21           = gmx_mm_invsqrt_ps(rsq21);
1626             rinv22           = gmx_mm_invsqrt_ps(rsq22);
1627             rinv23           = gmx_mm_invsqrt_ps(rsq23);
1628             rinv31           = gmx_mm_invsqrt_ps(rsq31);
1629             rinv32           = gmx_mm_invsqrt_ps(rsq32);
1630             rinv33           = gmx_mm_invsqrt_ps(rsq33);
1631
1632             rinvsq00         = gmx_mm_inv_ps(rsq00);
1633             rinvsq11         = _mm_mul_ps(rinv11,rinv11);
1634             rinvsq12         = _mm_mul_ps(rinv12,rinv12);
1635             rinvsq13         = _mm_mul_ps(rinv13,rinv13);
1636             rinvsq21         = _mm_mul_ps(rinv21,rinv21);
1637             rinvsq22         = _mm_mul_ps(rinv22,rinv22);
1638             rinvsq23         = _mm_mul_ps(rinv23,rinv23);
1639             rinvsq31         = _mm_mul_ps(rinv31,rinv31);
1640             rinvsq32         = _mm_mul_ps(rinv32,rinv32);
1641             rinvsq33         = _mm_mul_ps(rinv33,rinv33);
1642
1643             fjx0             = _mm_setzero_ps();
1644             fjy0             = _mm_setzero_ps();
1645             fjz0             = _mm_setzero_ps();
1646             fjx1             = _mm_setzero_ps();
1647             fjy1             = _mm_setzero_ps();
1648             fjz1             = _mm_setzero_ps();
1649             fjx2             = _mm_setzero_ps();
1650             fjy2             = _mm_setzero_ps();
1651             fjz2             = _mm_setzero_ps();
1652             fjx3             = _mm_setzero_ps();
1653             fjy3             = _mm_setzero_ps();
1654             fjz3             = _mm_setzero_ps();
1655
1656             /**************************
1657              * CALCULATE INTERACTIONS *
1658              **************************/
1659
1660             /* LENNARD-JONES DISPERSION/REPULSION */
1661
1662             rinvsix          = _mm_mul_ps(_mm_mul_ps(rinvsq00,rinvsq00),rinvsq00);
1663             fvdw             = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(c12_00,rinvsix),c6_00),_mm_mul_ps(rinvsix,rinvsq00));
1664
1665             fscal            = fvdw;
1666
1667             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1668
1669             /* Calculate temporary vectorial force */
1670             tx               = _mm_mul_ps(fscal,dx00);
1671             ty               = _mm_mul_ps(fscal,dy00);
1672             tz               = _mm_mul_ps(fscal,dz00);
1673
1674             /* Update vectorial force */
1675             fix0             = _mm_add_ps(fix0,tx);
1676             fiy0             = _mm_add_ps(fiy0,ty);
1677             fiz0             = _mm_add_ps(fiz0,tz);
1678
1679             fjx0             = _mm_add_ps(fjx0,tx);
1680             fjy0             = _mm_add_ps(fjy0,ty);
1681             fjz0             = _mm_add_ps(fjz0,tz);
1682
1683             /**************************
1684              * CALCULATE INTERACTIONS *
1685              **************************/
1686
1687             /* COULOMB ELECTROSTATICS */
1688             velec            = _mm_mul_ps(qq11,rinv11);
1689             felec            = _mm_mul_ps(velec,rinvsq11);
1690
1691             fscal            = felec;
1692
1693             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1694
1695             /* Calculate temporary vectorial force */
1696             tx               = _mm_mul_ps(fscal,dx11);
1697             ty               = _mm_mul_ps(fscal,dy11);
1698             tz               = _mm_mul_ps(fscal,dz11);
1699
1700             /* Update vectorial force */
1701             fix1             = _mm_add_ps(fix1,tx);
1702             fiy1             = _mm_add_ps(fiy1,ty);
1703             fiz1             = _mm_add_ps(fiz1,tz);
1704
1705             fjx1             = _mm_add_ps(fjx1,tx);
1706             fjy1             = _mm_add_ps(fjy1,ty);
1707             fjz1             = _mm_add_ps(fjz1,tz);
1708
1709             /**************************
1710              * CALCULATE INTERACTIONS *
1711              **************************/
1712
1713             /* COULOMB ELECTROSTATICS */
1714             velec            = _mm_mul_ps(qq12,rinv12);
1715             felec            = _mm_mul_ps(velec,rinvsq12);
1716
1717             fscal            = felec;
1718
1719             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1720
1721             /* Calculate temporary vectorial force */
1722             tx               = _mm_mul_ps(fscal,dx12);
1723             ty               = _mm_mul_ps(fscal,dy12);
1724             tz               = _mm_mul_ps(fscal,dz12);
1725
1726             /* Update vectorial force */
1727             fix1             = _mm_add_ps(fix1,tx);
1728             fiy1             = _mm_add_ps(fiy1,ty);
1729             fiz1             = _mm_add_ps(fiz1,tz);
1730
1731             fjx2             = _mm_add_ps(fjx2,tx);
1732             fjy2             = _mm_add_ps(fjy2,ty);
1733             fjz2             = _mm_add_ps(fjz2,tz);
1734
1735             /**************************
1736              * CALCULATE INTERACTIONS *
1737              **************************/
1738
1739             /* COULOMB ELECTROSTATICS */
1740             velec            = _mm_mul_ps(qq13,rinv13);
1741             felec            = _mm_mul_ps(velec,rinvsq13);
1742
1743             fscal            = felec;
1744
1745             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1746
1747             /* Calculate temporary vectorial force */
1748             tx               = _mm_mul_ps(fscal,dx13);
1749             ty               = _mm_mul_ps(fscal,dy13);
1750             tz               = _mm_mul_ps(fscal,dz13);
1751
1752             /* Update vectorial force */
1753             fix1             = _mm_add_ps(fix1,tx);
1754             fiy1             = _mm_add_ps(fiy1,ty);
1755             fiz1             = _mm_add_ps(fiz1,tz);
1756
1757             fjx3             = _mm_add_ps(fjx3,tx);
1758             fjy3             = _mm_add_ps(fjy3,ty);
1759             fjz3             = _mm_add_ps(fjz3,tz);
1760
1761             /**************************
1762              * CALCULATE INTERACTIONS *
1763              **************************/
1764
1765             /* COULOMB ELECTROSTATICS */
1766             velec            = _mm_mul_ps(qq21,rinv21);
1767             felec            = _mm_mul_ps(velec,rinvsq21);
1768
1769             fscal            = felec;
1770
1771             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1772
1773             /* Calculate temporary vectorial force */
1774             tx               = _mm_mul_ps(fscal,dx21);
1775             ty               = _mm_mul_ps(fscal,dy21);
1776             tz               = _mm_mul_ps(fscal,dz21);
1777
1778             /* Update vectorial force */
1779             fix2             = _mm_add_ps(fix2,tx);
1780             fiy2             = _mm_add_ps(fiy2,ty);
1781             fiz2             = _mm_add_ps(fiz2,tz);
1782
1783             fjx1             = _mm_add_ps(fjx1,tx);
1784             fjy1             = _mm_add_ps(fjy1,ty);
1785             fjz1             = _mm_add_ps(fjz1,tz);
1786
1787             /**************************
1788              * CALCULATE INTERACTIONS *
1789              **************************/
1790
1791             /* COULOMB ELECTROSTATICS */
1792             velec            = _mm_mul_ps(qq22,rinv22);
1793             felec            = _mm_mul_ps(velec,rinvsq22);
1794
1795             fscal            = felec;
1796
1797             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1798
1799             /* Calculate temporary vectorial force */
1800             tx               = _mm_mul_ps(fscal,dx22);
1801             ty               = _mm_mul_ps(fscal,dy22);
1802             tz               = _mm_mul_ps(fscal,dz22);
1803
1804             /* Update vectorial force */
1805             fix2             = _mm_add_ps(fix2,tx);
1806             fiy2             = _mm_add_ps(fiy2,ty);
1807             fiz2             = _mm_add_ps(fiz2,tz);
1808
1809             fjx2             = _mm_add_ps(fjx2,tx);
1810             fjy2             = _mm_add_ps(fjy2,ty);
1811             fjz2             = _mm_add_ps(fjz2,tz);
1812
1813             /**************************
1814              * CALCULATE INTERACTIONS *
1815              **************************/
1816
1817             /* COULOMB ELECTROSTATICS */
1818             velec            = _mm_mul_ps(qq23,rinv23);
1819             felec            = _mm_mul_ps(velec,rinvsq23);
1820
1821             fscal            = felec;
1822
1823             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1824
1825             /* Calculate temporary vectorial force */
1826             tx               = _mm_mul_ps(fscal,dx23);
1827             ty               = _mm_mul_ps(fscal,dy23);
1828             tz               = _mm_mul_ps(fscal,dz23);
1829
1830             /* Update vectorial force */
1831             fix2             = _mm_add_ps(fix2,tx);
1832             fiy2             = _mm_add_ps(fiy2,ty);
1833             fiz2             = _mm_add_ps(fiz2,tz);
1834
1835             fjx3             = _mm_add_ps(fjx3,tx);
1836             fjy3             = _mm_add_ps(fjy3,ty);
1837             fjz3             = _mm_add_ps(fjz3,tz);
1838
1839             /**************************
1840              * CALCULATE INTERACTIONS *
1841              **************************/
1842
1843             /* COULOMB ELECTROSTATICS */
1844             velec            = _mm_mul_ps(qq31,rinv31);
1845             felec            = _mm_mul_ps(velec,rinvsq31);
1846
1847             fscal            = felec;
1848
1849             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1850
1851             /* Calculate temporary vectorial force */
1852             tx               = _mm_mul_ps(fscal,dx31);
1853             ty               = _mm_mul_ps(fscal,dy31);
1854             tz               = _mm_mul_ps(fscal,dz31);
1855
1856             /* Update vectorial force */
1857             fix3             = _mm_add_ps(fix3,tx);
1858             fiy3             = _mm_add_ps(fiy3,ty);
1859             fiz3             = _mm_add_ps(fiz3,tz);
1860
1861             fjx1             = _mm_add_ps(fjx1,tx);
1862             fjy1             = _mm_add_ps(fjy1,ty);
1863             fjz1             = _mm_add_ps(fjz1,tz);
1864
1865             /**************************
1866              * CALCULATE INTERACTIONS *
1867              **************************/
1868
1869             /* COULOMB ELECTROSTATICS */
1870             velec            = _mm_mul_ps(qq32,rinv32);
1871             felec            = _mm_mul_ps(velec,rinvsq32);
1872
1873             fscal            = felec;
1874
1875             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1876
1877             /* Calculate temporary vectorial force */
1878             tx               = _mm_mul_ps(fscal,dx32);
1879             ty               = _mm_mul_ps(fscal,dy32);
1880             tz               = _mm_mul_ps(fscal,dz32);
1881
1882             /* Update vectorial force */
1883             fix3             = _mm_add_ps(fix3,tx);
1884             fiy3             = _mm_add_ps(fiy3,ty);
1885             fiz3             = _mm_add_ps(fiz3,tz);
1886
1887             fjx2             = _mm_add_ps(fjx2,tx);
1888             fjy2             = _mm_add_ps(fjy2,ty);
1889             fjz2             = _mm_add_ps(fjz2,tz);
1890
1891             /**************************
1892              * CALCULATE INTERACTIONS *
1893              **************************/
1894
1895             /* COULOMB ELECTROSTATICS */
1896             velec            = _mm_mul_ps(qq33,rinv33);
1897             felec            = _mm_mul_ps(velec,rinvsq33);
1898
1899             fscal            = felec;
1900
1901             fscal            = _mm_andnot_ps(dummy_mask,fscal);
1902
1903             /* Calculate temporary vectorial force */
1904             tx               = _mm_mul_ps(fscal,dx33);
1905             ty               = _mm_mul_ps(fscal,dy33);
1906             tz               = _mm_mul_ps(fscal,dz33);
1907
1908             /* Update vectorial force */
1909             fix3             = _mm_add_ps(fix3,tx);
1910             fiy3             = _mm_add_ps(fiy3,ty);
1911             fiz3             = _mm_add_ps(fiz3,tz);
1912
1913             fjx3             = _mm_add_ps(fjx3,tx);
1914             fjy3             = _mm_add_ps(fjy3,ty);
1915             fjz3             = _mm_add_ps(fjz3,tz);
1916
1917             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1918             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1919             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1920             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1921
1922             gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1923                                                    fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1924                                                    fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1925
1926             /* Inner loop uses 273 flops */
1927         }
1928
1929         /* End of innermost loop */
1930
1931         gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1932                                               f+i_coord_offset,fshift+i_shift_offset);
1933
1934         /* Increment number of inner iterations */
1935         inneriter                  += j_index_end - j_index_start;
1936
1937         /* Outer loop uses 24 flops */
1938     }
1939
1940     /* Increment number of outer iterations */
1941     outeriter        += nri;
1942
1943     /* Update outer/inner flops */
1944
1945     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*273);
1946 }