src/gromacs/gmxlib/nonbonded/nb_kernel_sse4_1_single/nb_kernel_ElecRFCut_VdwNone_GeomP1P1_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
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   8  *
   9  * GROMACS is free software; you can redistribute it and/or
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  11  * as published by the Free Software Foundation; either version 2.1
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  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 "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/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_VdwNone_GeomP1P1_VF_sse4_1_single
  52  * Electrostatics interaction: ReactionField
  53  * VdW interaction:            None
  54  * Geometry:                   Particle-Particle
  55  * Calculate force/pot:        PotentialAndForce
  56  */
  57 void
  58 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_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              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
  86     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  87     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
  88     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
  89     real             *charge;
  90     __m128           dummy_mask,cutoff_mask;
  91     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
  92     __m128           one     = _mm_set1_ps(1.0);
  93     __m128           two     = _mm_set1_ps(2.0);
  94     x                = xx[0];
  95     f                = ff[0];
  96
  97     nri              = nlist->nri;
  98     iinr             = nlist->iinr;
  99     jindex           = nlist->jindex;
 100     jjnr             = nlist->jjnr;
 101     shiftidx         = nlist->shift;
 102     gid              = nlist->gid;
 103     shiftvec         = fr->shift_vec[0];
 104     fshift           = fr->fshift[0];
 105     facel            = _mm_set1_ps(fr->epsfac);
 106     charge           = mdatoms->chargeA;
 107     krf              = _mm_set1_ps(fr->ic->k_rf);
 108     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 109     crf              = _mm_set1_ps(fr->ic->c_rf);
 110
 111     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 112     rcutoff_scalar   = fr->rcoulomb;
 113     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 114     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 115
 116     /* Avoid stupid compiler warnings */
 117     jnrA = jnrB = jnrC = jnrD = 0;
 118     j_coord_offsetA = 0;
 119     j_coord_offsetB = 0;
 120     j_coord_offsetC = 0;
 121     j_coord_offsetD = 0;
 122
 123     outeriter        = 0;
 124     inneriter        = 0;
 125
 126     for(iidx=0;iidx<4*DIM;iidx++)
 127     {
 128         scratch[iidx] = 0.0;
 129     }
 130
 131     /* Start outer loop over neighborlists */
 132     for(iidx=0; iidx<nri; iidx++)
 133     {
 134         /* Load shift vector for this list */
 135         i_shift_offset   = DIM*shiftidx[iidx];
 136
 137         /* Load limits for loop over neighbors */
 138         j_index_start    = jindex[iidx];
 139         j_index_end      = jindex[iidx+1];
 140
 141         /* Get outer coordinate index */
 142         inr              = iinr[iidx];
 143         i_coord_offset   = DIM*inr;
 144
 145         /* Load i particle coords and add shift vector */
 146         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 147
 148         fix0             = _mm_setzero_ps();
 149         fiy0             = _mm_setzero_ps();
 150         fiz0             = _mm_setzero_ps();
 151
 152         /* Load parameters for i particles */
 153         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 154
 155         /* Reset potential sums */
 156         velecsum         = _mm_setzero_ps();
 157
 158         /* Start inner kernel loop */
 159         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 160         {
 161
 162             /* Get j neighbor index, and coordinate index */
 163             jnrA             = jjnr[jidx];
 164             jnrB             = jjnr[jidx+1];
 165             jnrC             = jjnr[jidx+2];
 166             jnrD             = jjnr[jidx+3];
 167             j_coord_offsetA  = DIM*jnrA;
 168             j_coord_offsetB  = DIM*jnrB;
 169             j_coord_offsetC  = DIM*jnrC;
 170             j_coord_offsetD  = DIM*jnrD;
 171
 172             /* load j atom coordinates */
 173             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 174                                               x+j_coord_offsetC,x+j_coord_offsetD,
 175                                               &jx0,&jy0,&jz0);
 176
 177             /* Calculate displacement vector */
 178             dx00             = _mm_sub_ps(ix0,jx0);
 179             dy00             = _mm_sub_ps(iy0,jy0);
 180             dz00             = _mm_sub_ps(iz0,jz0);
 181
 182             /* Calculate squared distance and things based on it */
 183             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 184
 185             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 186
 187             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 188
 189             /* Load parameters for j particles */
 190             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 191                                                               charge+jnrC+0,charge+jnrD+0);
 192
 193             /**************************
 194              * CALCULATE INTERACTIONS *
 195              **************************/
 196
 197             if (gmx_mm_any_lt(rsq00,rcutoff2))
 198             {
 199
 200             /* Compute parameters for interactions between i and j atoms */
 201             qq00             = _mm_mul_ps(iq0,jq0);
 202
 203             /* REACTION-FIELD ELECTROSTATICS */
 204             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 205             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 206
 207             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 208
 209             /* Update potential sum for this i atom from the interaction with this j atom. */
 210             velec            = _mm_and_ps(velec,cutoff_mask);
 211             velecsum         = _mm_add_ps(velecsum,velec);
 212
 213             fscal            = felec;
 214
 215             fscal            = _mm_and_ps(fscal,cutoff_mask);
 216
 217             /* Calculate temporary vectorial force */
 218             tx               = _mm_mul_ps(fscal,dx00);
 219             ty               = _mm_mul_ps(fscal,dy00);
 220             tz               = _mm_mul_ps(fscal,dz00);
 221
 222             /* Update vectorial force */
 223             fix0             = _mm_add_ps(fix0,tx);
 224             fiy0             = _mm_add_ps(fiy0,ty);
 225             fiz0             = _mm_add_ps(fiz0,tz);
 226
 227             fjptrA             = f+j_coord_offsetA;
 228             fjptrB             = f+j_coord_offsetB;
 229             fjptrC             = f+j_coord_offsetC;
 230             fjptrD             = f+j_coord_offsetD;
 231             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 232
 233             }
 234
 235             /* Inner loop uses 36 flops */
 236         }
 237
 238         if(jidx<j_index_end)
 239         {
 240
 241             /* Get j neighbor index, and coordinate index */
 242             jnrlistA         = jjnr[jidx];
 243             jnrlistB         = jjnr[jidx+1];
 244             jnrlistC         = jjnr[jidx+2];
 245             jnrlistD         = jjnr[jidx+3];
 246             /* Sign of each element will be negative for non-real atoms.
 247              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 248              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 249              */
 250             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 251             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 252             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 253             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 254             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 255             j_coord_offsetA  = DIM*jnrA;
 256             j_coord_offsetB  = DIM*jnrB;
 257             j_coord_offsetC  = DIM*jnrC;
 258             j_coord_offsetD  = DIM*jnrD;
 259
 260             /* load j atom coordinates */
 261             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 262                                               x+j_coord_offsetC,x+j_coord_offsetD,
 263                                               &jx0,&jy0,&jz0);
 264
 265             /* Calculate displacement vector */
 266             dx00             = _mm_sub_ps(ix0,jx0);
 267             dy00             = _mm_sub_ps(iy0,jy0);
 268             dz00             = _mm_sub_ps(iz0,jz0);
 269
 270             /* Calculate squared distance and things based on it */
 271             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 272
 273             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 274
 275             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 276
 277             /* Load parameters for j particles */
 278             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 279                                                               charge+jnrC+0,charge+jnrD+0);
 280
 281             /**************************
 282              * CALCULATE INTERACTIONS *
 283              **************************/
 284
 285             if (gmx_mm_any_lt(rsq00,rcutoff2))
 286             {
 287
 288             /* Compute parameters for interactions between i and j atoms */
 289             qq00             = _mm_mul_ps(iq0,jq0);
 290
 291             /* REACTION-FIELD ELECTROSTATICS */
 292             velec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_add_ps(rinv00,_mm_mul_ps(krf,rsq00)),crf));
 293             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 294
 295             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 296
 297             /* Update potential sum for this i atom from the interaction with this j atom. */
 298             velec            = _mm_and_ps(velec,cutoff_mask);
 299             velec            = _mm_andnot_ps(dummy_mask,velec);
 300             velecsum         = _mm_add_ps(velecsum,velec);
 301
 302             fscal            = felec;
 303
 304             fscal            = _mm_and_ps(fscal,cutoff_mask);
 305
 306             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 307
 308             /* Calculate temporary vectorial force */
 309             tx               = _mm_mul_ps(fscal,dx00);
 310             ty               = _mm_mul_ps(fscal,dy00);
 311             tz               = _mm_mul_ps(fscal,dz00);
 312
 313             /* Update vectorial force */
 314             fix0             = _mm_add_ps(fix0,tx);
 315             fiy0             = _mm_add_ps(fiy0,ty);
 316             fiz0             = _mm_add_ps(fiz0,tz);
 317
 318             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 319             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 320             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 321             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 322             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 323
 324             }
 325
 326             /* Inner loop uses 36 flops */
 327         }
 328
 329         /* End of innermost loop */
 330
 331         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 332                                               f+i_coord_offset,fshift+i_shift_offset);
 333
 334         ggid                        = gid[iidx];
 335         /* Update potential energies */
 336         gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
 337
 338         /* Increment number of inner iterations */
 339         inneriter                  += j_index_end - j_index_start;
 340
 341         /* Outer loop uses 8 flops */
 342     }
 343
 344     /* Increment number of outer iterations */
 345     outeriter        += nri;
 346
 347     /* Update outer/inner flops */
 348
 349     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*8 + inneriter*36);
 350 }
 351 /*
 352  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse4_1_single
 353  * Electrostatics interaction: ReactionField
 354  * VdW interaction:            None
 355  * Geometry:                   Particle-Particle
 356  * Calculate force/pot:        Force
 357  */
 358 void
 359 nb_kernel_ElecRFCut_VdwNone_GeomP1P1_F_sse4_1_single
 360                     (t_nblist                    * gmx_restrict       nlist,
 361                      rvec                        * gmx_restrict          xx,
 362                      rvec                        * gmx_restrict          ff,
 363                      t_forcerec                  * gmx_restrict          fr,
 364                      t_mdatoms                   * gmx_restrict     mdatoms,
 365                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 366                      t_nrnb                      * gmx_restrict        nrnb)
 367 {
 368     /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
 369      * just 0 for non-waters.
 370      * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
 371      * jnr indices corresponding to data put in the four positions in the SIMD register.
 372      */
 373     int              i_shift_offset,i_coord_offset,outeriter,inneriter;
 374     int              j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
 375     int              jnrA,jnrB,jnrC,jnrD;
 376     int              jnrlistA,jnrlistB,jnrlistC,jnrlistD;
 377     int              j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
 378     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 379     real             rcutoff_scalar;
 380     real             *shiftvec,*fshift,*x,*f;
 381     real             *fjptrA,*fjptrB,*fjptrC,*fjptrD;
 382     real             scratch[4*DIM];
 383     __m128           tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
 384     int              vdwioffset0;
 385     __m128           ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 386     int              vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
 387     __m128           jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 388     __m128           dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
 389     __m128           velec,felec,velecsum,facel,crf,krf,krf2;
 390     real             *charge;
 391     __m128           dummy_mask,cutoff_mask;
 392     __m128           signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
 393     __m128           one     = _mm_set1_ps(1.0);
 394     __m128           two     = _mm_set1_ps(2.0);
 395     x                = xx[0];
 396     f                = ff[0];
 397
 398     nri              = nlist->nri;
 399     iinr             = nlist->iinr;
 400     jindex           = nlist->jindex;
 401     jjnr             = nlist->jjnr;
 402     shiftidx         = nlist->shift;
 403     gid              = nlist->gid;
 404     shiftvec         = fr->shift_vec[0];
 405     fshift           = fr->fshift[0];
 406     facel            = _mm_set1_ps(fr->epsfac);
 407     charge           = mdatoms->chargeA;
 408     krf              = _mm_set1_ps(fr->ic->k_rf);
 409     krf2             = _mm_set1_ps(fr->ic->k_rf*2.0);
 410     crf              = _mm_set1_ps(fr->ic->c_rf);
 411
 412     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 413     rcutoff_scalar   = fr->rcoulomb;
 414     rcutoff          = _mm_set1_ps(rcutoff_scalar);
 415     rcutoff2         = _mm_mul_ps(rcutoff,rcutoff);
 416
 417     /* Avoid stupid compiler warnings */
 418     jnrA = jnrB = jnrC = jnrD = 0;
 419     j_coord_offsetA = 0;
 420     j_coord_offsetB = 0;
 421     j_coord_offsetC = 0;
 422     j_coord_offsetD = 0;
 423
 424     outeriter        = 0;
 425     inneriter        = 0;
 426
 427     for(iidx=0;iidx<4*DIM;iidx++)
 428     {
 429         scratch[iidx] = 0.0;
 430     }
 431
 432     /* Start outer loop over neighborlists */
 433     for(iidx=0; iidx<nri; iidx++)
 434     {
 435         /* Load shift vector for this list */
 436         i_shift_offset   = DIM*shiftidx[iidx];
 437
 438         /* Load limits for loop over neighbors */
 439         j_index_start    = jindex[iidx];
 440         j_index_end      = jindex[iidx+1];
 441
 442         /* Get outer coordinate index */
 443         inr              = iinr[iidx];
 444         i_coord_offset   = DIM*inr;
 445
 446         /* Load i particle coords and add shift vector */
 447         gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
 448
 449         fix0             = _mm_setzero_ps();
 450         fiy0             = _mm_setzero_ps();
 451         fiz0             = _mm_setzero_ps();
 452
 453         /* Load parameters for i particles */
 454         iq0              = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
 455
 456         /* Start inner kernel loop */
 457         for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
 458         {
 459
 460             /* Get j neighbor index, and coordinate index */
 461             jnrA             = jjnr[jidx];
 462             jnrB             = jjnr[jidx+1];
 463             jnrC             = jjnr[jidx+2];
 464             jnrD             = jjnr[jidx+3];
 465             j_coord_offsetA  = DIM*jnrA;
 466             j_coord_offsetB  = DIM*jnrB;
 467             j_coord_offsetC  = DIM*jnrC;
 468             j_coord_offsetD  = DIM*jnrD;
 469
 470             /* load j atom coordinates */
 471             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 472                                               x+j_coord_offsetC,x+j_coord_offsetD,
 473                                               &jx0,&jy0,&jz0);
 474
 475             /* Calculate displacement vector */
 476             dx00             = _mm_sub_ps(ix0,jx0);
 477             dy00             = _mm_sub_ps(iy0,jy0);
 478             dz00             = _mm_sub_ps(iz0,jz0);
 479
 480             /* Calculate squared distance and things based on it */
 481             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 482
 483             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 484
 485             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 486
 487             /* Load parameters for j particles */
 488             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 489                                                               charge+jnrC+0,charge+jnrD+0);
 490
 491             /**************************
 492              * CALCULATE INTERACTIONS *
 493              **************************/
 494
 495             if (gmx_mm_any_lt(rsq00,rcutoff2))
 496             {
 497
 498             /* Compute parameters for interactions between i and j atoms */
 499             qq00             = _mm_mul_ps(iq0,jq0);
 500
 501             /* REACTION-FIELD ELECTROSTATICS */
 502             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 503
 504             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 505
 506             fscal            = felec;
 507
 508             fscal            = _mm_and_ps(fscal,cutoff_mask);
 509
 510             /* Calculate temporary vectorial force */
 511             tx               = _mm_mul_ps(fscal,dx00);
 512             ty               = _mm_mul_ps(fscal,dy00);
 513             tz               = _mm_mul_ps(fscal,dz00);
 514
 515             /* Update vectorial force */
 516             fix0             = _mm_add_ps(fix0,tx);
 517             fiy0             = _mm_add_ps(fiy0,ty);
 518             fiz0             = _mm_add_ps(fiz0,tz);
 519
 520             fjptrA             = f+j_coord_offsetA;
 521             fjptrB             = f+j_coord_offsetB;
 522             fjptrC             = f+j_coord_offsetC;
 523             fjptrD             = f+j_coord_offsetD;
 524             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 525
 526             }
 527
 528             /* Inner loop uses 30 flops */
 529         }
 530
 531         if(jidx<j_index_end)
 532         {
 533
 534             /* Get j neighbor index, and coordinate index */
 535             jnrlistA         = jjnr[jidx];
 536             jnrlistB         = jjnr[jidx+1];
 537             jnrlistC         = jjnr[jidx+2];
 538             jnrlistD         = jjnr[jidx+3];
 539             /* Sign of each element will be negative for non-real atoms.
 540              * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
 541              * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
 542              */
 543             dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
 544             jnrA       = (jnrlistA>=0) ? jnrlistA : 0;
 545             jnrB       = (jnrlistB>=0) ? jnrlistB : 0;
 546             jnrC       = (jnrlistC>=0) ? jnrlistC : 0;
 547             jnrD       = (jnrlistD>=0) ? jnrlistD : 0;
 548             j_coord_offsetA  = DIM*jnrA;
 549             j_coord_offsetB  = DIM*jnrB;
 550             j_coord_offsetC  = DIM*jnrC;
 551             j_coord_offsetD  = DIM*jnrD;
 552
 553             /* load j atom coordinates */
 554             gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
 555                                               x+j_coord_offsetC,x+j_coord_offsetD,
 556                                               &jx0,&jy0,&jz0);
 557
 558             /* Calculate displacement vector */
 559             dx00             = _mm_sub_ps(ix0,jx0);
 560             dy00             = _mm_sub_ps(iy0,jy0);
 561             dz00             = _mm_sub_ps(iz0,jz0);
 562
 563             /* Calculate squared distance and things based on it */
 564             rsq00            = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
 565
 566             rinv00           = gmx_mm_invsqrt_ps(rsq00);
 567
 568             rinvsq00         = _mm_mul_ps(rinv00,rinv00);
 569
 570             /* Load parameters for j particles */
 571             jq0              = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
 572                                                               charge+jnrC+0,charge+jnrD+0);
 573
 574             /**************************
 575              * CALCULATE INTERACTIONS *
 576              **************************/
 577
 578             if (gmx_mm_any_lt(rsq00,rcutoff2))
 579             {
 580
 581             /* Compute parameters for interactions between i and j atoms */
 582             qq00             = _mm_mul_ps(iq0,jq0);
 583
 584             /* REACTION-FIELD ELECTROSTATICS */
 585             felec            = _mm_mul_ps(qq00,_mm_sub_ps(_mm_mul_ps(rinv00,rinvsq00),krf2));
 586
 587             cutoff_mask      = _mm_cmplt_ps(rsq00,rcutoff2);
 588
 589             fscal            = felec;
 590
 591             fscal            = _mm_and_ps(fscal,cutoff_mask);
 592
 593             fscal            = _mm_andnot_ps(dummy_mask,fscal);
 594
 595             /* Calculate temporary vectorial force */
 596             tx               = _mm_mul_ps(fscal,dx00);
 597             ty               = _mm_mul_ps(fscal,dy00);
 598             tz               = _mm_mul_ps(fscal,dz00);
 599
 600             /* Update vectorial force */
 601             fix0             = _mm_add_ps(fix0,tx);
 602             fiy0             = _mm_add_ps(fiy0,ty);
 603             fiz0             = _mm_add_ps(fiz0,tz);
 604
 605             fjptrA             = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
 606             fjptrB             = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
 607             fjptrC             = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
 608             fjptrD             = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
 609             gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
 610
 611             }
 612
 613             /* Inner loop uses 30 flops */
 614         }
 615
 616         /* End of innermost loop */
 617
 618         gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
 619                                               f+i_coord_offset,fshift+i_shift_offset);
 620
 621         /* Increment number of inner iterations */
 622         inneriter                  += j_index_end - j_index_start;
 623
 624         /* Outer loop uses 7 flops */
 625     }
 626
 627     /* Increment number of outer iterations */
 628     outeriter        += nri;
 629
 630     /* Update outer/inner flops */
 631
 632     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*30);
 633 }