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36 * Note: this file was generated by the GROMACS sse2_single kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_single.h"
48 #include "kernelutil_x86_sse2_single.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_single
52 * Electrostatics interaction: GeneralizedBorn
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_VF_sse2_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)
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.
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;
79 real *shiftvec,*fshift,*x,*f;
80 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
82 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
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;
91 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
92 __m128 minushalf = _mm_set1_ps(-0.5);
93 real *invsqrta,*dvda,*gbtab;
95 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
98 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
99 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
101 __m128i ifour = _mm_set1_epi32(4);
102 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
104 __m128 dummy_mask,cutoff_mask;
105 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
106 __m128 one = _mm_set1_ps(1.0);
107 __m128 two = _mm_set1_ps(2.0);
113 jindex = nlist->jindex;
115 shiftidx = nlist->shift;
117 shiftvec = fr->shift_vec[0];
118 fshift = fr->fshift[0];
119 facel = _mm_set1_ps(fr->epsfac);
120 charge = mdatoms->chargeA;
121 nvdwtype = fr->ntype;
123 vdwtype = mdatoms->typeA;
125 vftab = kernel_data->table_vdw->data;
126 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
128 invsqrta = fr->invsqrta;
130 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
131 gbtab = fr->gbtab.data;
132 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
134 /* Avoid stupid compiler warnings */
135 jnrA = jnrB = jnrC = jnrD = 0;
144 for(iidx=0;iidx<4*DIM;iidx++)
149 /* Start outer loop over neighborlists */
150 for(iidx=0; iidx<nri; iidx++)
152 /* Load shift vector for this list */
153 i_shift_offset = DIM*shiftidx[iidx];
155 /* Load limits for loop over neighbors */
156 j_index_start = jindex[iidx];
157 j_index_end = jindex[iidx+1];
159 /* Get outer coordinate index */
161 i_coord_offset = DIM*inr;
163 /* Load i particle coords and add shift vector */
164 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
166 fix0 = _mm_setzero_ps();
167 fiy0 = _mm_setzero_ps();
168 fiz0 = _mm_setzero_ps();
170 /* Load parameters for i particles */
171 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
172 isai0 = _mm_load1_ps(invsqrta+inr+0);
173 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
175 /* Reset potential sums */
176 velecsum = _mm_setzero_ps();
177 vgbsum = _mm_setzero_ps();
178 vvdwsum = _mm_setzero_ps();
179 dvdasum = _mm_setzero_ps();
181 /* Start inner kernel loop */
182 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
185 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
192 j_coord_offsetC = DIM*jnrC;
193 j_coord_offsetD = DIM*jnrD;
195 /* load j atom coordinates */
196 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
197 x+j_coord_offsetC,x+j_coord_offsetD,
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_ps(ix0,jx0);
202 dy00 = _mm_sub_ps(iy0,jy0);
203 dz00 = _mm_sub_ps(iz0,jz0);
205 /* Calculate squared distance and things based on it */
206 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
208 rinv00 = gmx_mm_invsqrt_ps(rsq00);
210 /* Load parameters for j particles */
211 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
212 charge+jnrC+0,charge+jnrD+0);
213 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
214 invsqrta+jnrC+0,invsqrta+jnrD+0);
215 vdwjidx0A = 2*vdwtype[jnrA+0];
216 vdwjidx0B = 2*vdwtype[jnrB+0];
217 vdwjidx0C = 2*vdwtype[jnrC+0];
218 vdwjidx0D = 2*vdwtype[jnrD+0];
220 /**************************
221 * CALCULATE INTERACTIONS *
222 **************************/
224 r00 = _mm_mul_ps(rsq00,rinv00);
226 /* Compute parameters for interactions between i and j atoms */
227 qq00 = _mm_mul_ps(iq0,jq0);
228 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
229 vdwparam+vdwioffset0+vdwjidx0B,
230 vdwparam+vdwioffset0+vdwjidx0C,
231 vdwparam+vdwioffset0+vdwjidx0D,
234 /* Calculate table index by multiplying r with table scale and truncate to integer */
235 rt = _mm_mul_ps(r00,vftabscale);
236 vfitab = _mm_cvttps_epi32(rt);
237 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
238 vfitab = _mm_slli_epi32(vfitab,3);
240 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
241 isaprod = _mm_mul_ps(isai0,isaj0);
242 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
243 gbscale = _mm_mul_ps(isaprod,gbtabscale);
245 /* Calculate generalized born table index - this is a separate table from the normal one,
246 * but we use the same procedure by multiplying r with scale and truncating to integer.
248 rt = _mm_mul_ps(r00,gbscale);
249 gbitab = _mm_cvttps_epi32(rt);
250 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
251 gbitab = _mm_slli_epi32(gbitab,2);
253 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
254 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
255 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
256 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
257 _MM_TRANSPOSE4_PS(Y,F,G,H);
258 Heps = _mm_mul_ps(gbeps,H);
259 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
260 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
261 vgb = _mm_mul_ps(gbqqfactor,VV);
263 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
264 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
265 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
266 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
271 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
272 velec = _mm_mul_ps(qq00,rinv00);
273 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
275 /* CUBIC SPLINE TABLE DISPERSION */
276 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
277 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
278 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
279 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
280 _MM_TRANSPOSE4_PS(Y,F,G,H);
281 Heps = _mm_mul_ps(vfeps,H);
282 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
283 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
284 vvdw6 = _mm_mul_ps(c6_00,VV);
285 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
286 fvdw6 = _mm_mul_ps(c6_00,FF);
288 /* CUBIC SPLINE TABLE REPULSION */
289 vfitab = _mm_add_epi32(vfitab,ifour);
290 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
291 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
292 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
293 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
294 _MM_TRANSPOSE4_PS(Y,F,G,H);
295 Heps = _mm_mul_ps(vfeps,H);
296 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
297 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
298 vvdw12 = _mm_mul_ps(c12_00,VV);
299 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
300 fvdw12 = _mm_mul_ps(c12_00,FF);
301 vvdw = _mm_add_ps(vvdw12,vvdw6);
302 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
304 /* Update potential sum for this i atom from the interaction with this j atom. */
305 velecsum = _mm_add_ps(velecsum,velec);
306 vgbsum = _mm_add_ps(vgbsum,vgb);
307 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
309 fscal = _mm_add_ps(felec,fvdw);
311 /* Calculate temporary vectorial force */
312 tx = _mm_mul_ps(fscal,dx00);
313 ty = _mm_mul_ps(fscal,dy00);
314 tz = _mm_mul_ps(fscal,dz00);
316 /* Update vectorial force */
317 fix0 = _mm_add_ps(fix0,tx);
318 fiy0 = _mm_add_ps(fiy0,ty);
319 fiz0 = _mm_add_ps(fiz0,tz);
321 fjptrA = f+j_coord_offsetA;
322 fjptrB = f+j_coord_offsetB;
323 fjptrC = f+j_coord_offsetC;
324 fjptrD = f+j_coord_offsetD;
325 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
327 /* Inner loop uses 92 flops */
333 /* Get j neighbor index, and coordinate index */
334 jnrlistA = jjnr[jidx];
335 jnrlistB = jjnr[jidx+1];
336 jnrlistC = jjnr[jidx+2];
337 jnrlistD = jjnr[jidx+3];
338 /* Sign of each element will be negative for non-real atoms.
339 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
340 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
342 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
343 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
344 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
345 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
346 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
347 j_coord_offsetA = DIM*jnrA;
348 j_coord_offsetB = DIM*jnrB;
349 j_coord_offsetC = DIM*jnrC;
350 j_coord_offsetD = DIM*jnrD;
352 /* load j atom coordinates */
353 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
354 x+j_coord_offsetC,x+j_coord_offsetD,
357 /* Calculate displacement vector */
358 dx00 = _mm_sub_ps(ix0,jx0);
359 dy00 = _mm_sub_ps(iy0,jy0);
360 dz00 = _mm_sub_ps(iz0,jz0);
362 /* Calculate squared distance and things based on it */
363 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
365 rinv00 = gmx_mm_invsqrt_ps(rsq00);
367 /* Load parameters for j particles */
368 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
369 charge+jnrC+0,charge+jnrD+0);
370 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
371 invsqrta+jnrC+0,invsqrta+jnrD+0);
372 vdwjidx0A = 2*vdwtype[jnrA+0];
373 vdwjidx0B = 2*vdwtype[jnrB+0];
374 vdwjidx0C = 2*vdwtype[jnrC+0];
375 vdwjidx0D = 2*vdwtype[jnrD+0];
377 /**************************
378 * CALCULATE INTERACTIONS *
379 **************************/
381 r00 = _mm_mul_ps(rsq00,rinv00);
382 r00 = _mm_andnot_ps(dummy_mask,r00);
384 /* Compute parameters for interactions between i and j atoms */
385 qq00 = _mm_mul_ps(iq0,jq0);
386 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
387 vdwparam+vdwioffset0+vdwjidx0B,
388 vdwparam+vdwioffset0+vdwjidx0C,
389 vdwparam+vdwioffset0+vdwjidx0D,
392 /* Calculate table index by multiplying r with table scale and truncate to integer */
393 rt = _mm_mul_ps(r00,vftabscale);
394 vfitab = _mm_cvttps_epi32(rt);
395 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
396 vfitab = _mm_slli_epi32(vfitab,3);
398 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
399 isaprod = _mm_mul_ps(isai0,isaj0);
400 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
401 gbscale = _mm_mul_ps(isaprod,gbtabscale);
403 /* Calculate generalized born table index - this is a separate table from the normal one,
404 * but we use the same procedure by multiplying r with scale and truncating to integer.
406 rt = _mm_mul_ps(r00,gbscale);
407 gbitab = _mm_cvttps_epi32(rt);
408 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
409 gbitab = _mm_slli_epi32(gbitab,2);
411 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
412 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
413 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
414 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
415 _MM_TRANSPOSE4_PS(Y,F,G,H);
416 Heps = _mm_mul_ps(gbeps,H);
417 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
418 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
419 vgb = _mm_mul_ps(gbqqfactor,VV);
421 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
422 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
423 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
424 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
425 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
426 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
427 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
428 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
429 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
430 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
431 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
432 velec = _mm_mul_ps(qq00,rinv00);
433 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
435 /* CUBIC SPLINE TABLE DISPERSION */
436 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
437 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
438 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
439 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
440 _MM_TRANSPOSE4_PS(Y,F,G,H);
441 Heps = _mm_mul_ps(vfeps,H);
442 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
443 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
444 vvdw6 = _mm_mul_ps(c6_00,VV);
445 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
446 fvdw6 = _mm_mul_ps(c6_00,FF);
448 /* CUBIC SPLINE TABLE REPULSION */
449 vfitab = _mm_add_epi32(vfitab,ifour);
450 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
451 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
452 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
453 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
454 _MM_TRANSPOSE4_PS(Y,F,G,H);
455 Heps = _mm_mul_ps(vfeps,H);
456 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
457 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
458 vvdw12 = _mm_mul_ps(c12_00,VV);
459 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
460 fvdw12 = _mm_mul_ps(c12_00,FF);
461 vvdw = _mm_add_ps(vvdw12,vvdw6);
462 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
464 /* Update potential sum for this i atom from the interaction with this j atom. */
465 velec = _mm_andnot_ps(dummy_mask,velec);
466 velecsum = _mm_add_ps(velecsum,velec);
467 vgb = _mm_andnot_ps(dummy_mask,vgb);
468 vgbsum = _mm_add_ps(vgbsum,vgb);
469 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
470 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
472 fscal = _mm_add_ps(felec,fvdw);
474 fscal = _mm_andnot_ps(dummy_mask,fscal);
476 /* Calculate temporary vectorial force */
477 tx = _mm_mul_ps(fscal,dx00);
478 ty = _mm_mul_ps(fscal,dy00);
479 tz = _mm_mul_ps(fscal,dz00);
481 /* Update vectorial force */
482 fix0 = _mm_add_ps(fix0,tx);
483 fiy0 = _mm_add_ps(fiy0,ty);
484 fiz0 = _mm_add_ps(fiz0,tz);
486 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
487 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
488 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
489 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
490 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
492 /* Inner loop uses 93 flops */
495 /* End of innermost loop */
497 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
498 f+i_coord_offset,fshift+i_shift_offset);
501 /* Update potential energies */
502 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
503 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
504 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
505 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
506 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
508 /* Increment number of inner iterations */
509 inneriter += j_index_end - j_index_start;
511 /* Outer loop uses 10 flops */
514 /* Increment number of outer iterations */
517 /* Update outer/inner flops */
519 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*93);
522 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_single
523 * Electrostatics interaction: GeneralizedBorn
524 * VdW interaction: CubicSplineTable
525 * Geometry: Particle-Particle
526 * Calculate force/pot: Force
529 nb_kernel_ElecGB_VdwCSTab_GeomP1P1_F_sse2_single
530 (t_nblist * gmx_restrict nlist,
531 rvec * gmx_restrict xx,
532 rvec * gmx_restrict ff,
533 t_forcerec * gmx_restrict fr,
534 t_mdatoms * gmx_restrict mdatoms,
535 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
536 t_nrnb * gmx_restrict nrnb)
538 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
539 * just 0 for non-waters.
540 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
541 * jnr indices corresponding to data put in the four positions in the SIMD register.
543 int i_shift_offset,i_coord_offset,outeriter,inneriter;
544 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
545 int jnrA,jnrB,jnrC,jnrD;
546 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
547 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
548 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
550 real *shiftvec,*fshift,*x,*f;
551 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
553 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
555 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
556 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
557 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
558 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
559 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
562 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,gbeps,dvdatmp;
563 __m128 minushalf = _mm_set1_ps(-0.5);
564 real *invsqrta,*dvda,*gbtab;
566 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
569 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
570 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
572 __m128i ifour = _mm_set1_epi32(4);
573 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
575 __m128 dummy_mask,cutoff_mask;
576 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
577 __m128 one = _mm_set1_ps(1.0);
578 __m128 two = _mm_set1_ps(2.0);
584 jindex = nlist->jindex;
586 shiftidx = nlist->shift;
588 shiftvec = fr->shift_vec[0];
589 fshift = fr->fshift[0];
590 facel = _mm_set1_ps(fr->epsfac);
591 charge = mdatoms->chargeA;
592 nvdwtype = fr->ntype;
594 vdwtype = mdatoms->typeA;
596 vftab = kernel_data->table_vdw->data;
597 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
599 invsqrta = fr->invsqrta;
601 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
602 gbtab = fr->gbtab.data;
603 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
605 /* Avoid stupid compiler warnings */
606 jnrA = jnrB = jnrC = jnrD = 0;
615 for(iidx=0;iidx<4*DIM;iidx++)
620 /* Start outer loop over neighborlists */
621 for(iidx=0; iidx<nri; iidx++)
623 /* Load shift vector for this list */
624 i_shift_offset = DIM*shiftidx[iidx];
626 /* Load limits for loop over neighbors */
627 j_index_start = jindex[iidx];
628 j_index_end = jindex[iidx+1];
630 /* Get outer coordinate index */
632 i_coord_offset = DIM*inr;
634 /* Load i particle coords and add shift vector */
635 gmx_mm_load_shift_and_1rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
637 fix0 = _mm_setzero_ps();
638 fiy0 = _mm_setzero_ps();
639 fiz0 = _mm_setzero_ps();
641 /* Load parameters for i particles */
642 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
643 isai0 = _mm_load1_ps(invsqrta+inr+0);
644 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
646 dvdasum = _mm_setzero_ps();
648 /* Start inner kernel loop */
649 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
652 /* Get j neighbor index, and coordinate index */
657 j_coord_offsetA = DIM*jnrA;
658 j_coord_offsetB = DIM*jnrB;
659 j_coord_offsetC = DIM*jnrC;
660 j_coord_offsetD = DIM*jnrD;
662 /* load j atom coordinates */
663 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
664 x+j_coord_offsetC,x+j_coord_offsetD,
667 /* Calculate displacement vector */
668 dx00 = _mm_sub_ps(ix0,jx0);
669 dy00 = _mm_sub_ps(iy0,jy0);
670 dz00 = _mm_sub_ps(iz0,jz0);
672 /* Calculate squared distance and things based on it */
673 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
675 rinv00 = gmx_mm_invsqrt_ps(rsq00);
677 /* Load parameters for j particles */
678 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
679 charge+jnrC+0,charge+jnrD+0);
680 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
681 invsqrta+jnrC+0,invsqrta+jnrD+0);
682 vdwjidx0A = 2*vdwtype[jnrA+0];
683 vdwjidx0B = 2*vdwtype[jnrB+0];
684 vdwjidx0C = 2*vdwtype[jnrC+0];
685 vdwjidx0D = 2*vdwtype[jnrD+0];
687 /**************************
688 * CALCULATE INTERACTIONS *
689 **************************/
691 r00 = _mm_mul_ps(rsq00,rinv00);
693 /* Compute parameters for interactions between i and j atoms */
694 qq00 = _mm_mul_ps(iq0,jq0);
695 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
696 vdwparam+vdwioffset0+vdwjidx0B,
697 vdwparam+vdwioffset0+vdwjidx0C,
698 vdwparam+vdwioffset0+vdwjidx0D,
701 /* Calculate table index by multiplying r with table scale and truncate to integer */
702 rt = _mm_mul_ps(r00,vftabscale);
703 vfitab = _mm_cvttps_epi32(rt);
704 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
705 vfitab = _mm_slli_epi32(vfitab,3);
707 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
708 isaprod = _mm_mul_ps(isai0,isaj0);
709 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
710 gbscale = _mm_mul_ps(isaprod,gbtabscale);
712 /* Calculate generalized born table index - this is a separate table from the normal one,
713 * but we use the same procedure by multiplying r with scale and truncating to integer.
715 rt = _mm_mul_ps(r00,gbscale);
716 gbitab = _mm_cvttps_epi32(rt);
717 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
718 gbitab = _mm_slli_epi32(gbitab,2);
720 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
721 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
722 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
723 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
724 _MM_TRANSPOSE4_PS(Y,F,G,H);
725 Heps = _mm_mul_ps(gbeps,H);
726 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
727 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
728 vgb = _mm_mul_ps(gbqqfactor,VV);
730 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
731 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
732 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
733 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
738 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
739 velec = _mm_mul_ps(qq00,rinv00);
740 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
742 /* CUBIC SPLINE TABLE DISPERSION */
743 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
744 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
745 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
746 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
747 _MM_TRANSPOSE4_PS(Y,F,G,H);
748 Heps = _mm_mul_ps(vfeps,H);
749 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
750 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
751 fvdw6 = _mm_mul_ps(c6_00,FF);
753 /* CUBIC SPLINE TABLE REPULSION */
754 vfitab = _mm_add_epi32(vfitab,ifour);
755 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
756 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
757 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
758 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
759 _MM_TRANSPOSE4_PS(Y,F,G,H);
760 Heps = _mm_mul_ps(vfeps,H);
761 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
762 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
763 fvdw12 = _mm_mul_ps(c12_00,FF);
764 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
766 fscal = _mm_add_ps(felec,fvdw);
768 /* Calculate temporary vectorial force */
769 tx = _mm_mul_ps(fscal,dx00);
770 ty = _mm_mul_ps(fscal,dy00);
771 tz = _mm_mul_ps(fscal,dz00);
773 /* Update vectorial force */
774 fix0 = _mm_add_ps(fix0,tx);
775 fiy0 = _mm_add_ps(fiy0,ty);
776 fiz0 = _mm_add_ps(fiz0,tz);
778 fjptrA = f+j_coord_offsetA;
779 fjptrB = f+j_coord_offsetB;
780 fjptrC = f+j_coord_offsetC;
781 fjptrD = f+j_coord_offsetD;
782 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
784 /* Inner loop uses 82 flops */
790 /* Get j neighbor index, and coordinate index */
791 jnrlistA = jjnr[jidx];
792 jnrlistB = jjnr[jidx+1];
793 jnrlistC = jjnr[jidx+2];
794 jnrlistD = jjnr[jidx+3];
795 /* Sign of each element will be negative for non-real atoms.
796 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
797 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
799 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
800 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
801 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
802 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
803 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
804 j_coord_offsetA = DIM*jnrA;
805 j_coord_offsetB = DIM*jnrB;
806 j_coord_offsetC = DIM*jnrC;
807 j_coord_offsetD = DIM*jnrD;
809 /* load j atom coordinates */
810 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
811 x+j_coord_offsetC,x+j_coord_offsetD,
814 /* Calculate displacement vector */
815 dx00 = _mm_sub_ps(ix0,jx0);
816 dy00 = _mm_sub_ps(iy0,jy0);
817 dz00 = _mm_sub_ps(iz0,jz0);
819 /* Calculate squared distance and things based on it */
820 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
822 rinv00 = gmx_mm_invsqrt_ps(rsq00);
824 /* Load parameters for j particles */
825 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
826 charge+jnrC+0,charge+jnrD+0);
827 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
828 invsqrta+jnrC+0,invsqrta+jnrD+0);
829 vdwjidx0A = 2*vdwtype[jnrA+0];
830 vdwjidx0B = 2*vdwtype[jnrB+0];
831 vdwjidx0C = 2*vdwtype[jnrC+0];
832 vdwjidx0D = 2*vdwtype[jnrD+0];
834 /**************************
835 * CALCULATE INTERACTIONS *
836 **************************/
838 r00 = _mm_mul_ps(rsq00,rinv00);
839 r00 = _mm_andnot_ps(dummy_mask,r00);
841 /* Compute parameters for interactions between i and j atoms */
842 qq00 = _mm_mul_ps(iq0,jq0);
843 gmx_mm_load_4pair_swizzle_ps(vdwparam+vdwioffset0+vdwjidx0A,
844 vdwparam+vdwioffset0+vdwjidx0B,
845 vdwparam+vdwioffset0+vdwjidx0C,
846 vdwparam+vdwioffset0+vdwjidx0D,
849 /* Calculate table index by multiplying r with table scale and truncate to integer */
850 rt = _mm_mul_ps(r00,vftabscale);
851 vfitab = _mm_cvttps_epi32(rt);
852 vfeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(vfitab));
853 vfitab = _mm_slli_epi32(vfitab,3);
855 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
856 isaprod = _mm_mul_ps(isai0,isaj0);
857 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
858 gbscale = _mm_mul_ps(isaprod,gbtabscale);
860 /* Calculate generalized born table index - this is a separate table from the normal one,
861 * but we use the same procedure by multiplying r with scale and truncating to integer.
863 rt = _mm_mul_ps(r00,gbscale);
864 gbitab = _mm_cvttps_epi32(rt);
865 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
866 gbitab = _mm_slli_epi32(gbitab,2);
868 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
869 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
870 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
871 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
872 _MM_TRANSPOSE4_PS(Y,F,G,H);
873 Heps = _mm_mul_ps(gbeps,H);
874 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
875 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
876 vgb = _mm_mul_ps(gbqqfactor,VV);
878 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
879 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
880 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
881 dvdatmp = _mm_andnot_ps(dummy_mask,dvdatmp);
882 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
883 /* The pointers to scratch make sure that this code with compilers that take gmx_restrict seriously (e.g. icc 13) really can't screw things up. */
884 fjptrA = (jnrlistA>=0) ? dvda+jnrA : scratch;
885 fjptrB = (jnrlistB>=0) ? dvda+jnrB : scratch;
886 fjptrC = (jnrlistC>=0) ? dvda+jnrC : scratch;
887 fjptrD = (jnrlistD>=0) ? dvda+jnrD : scratch;
888 gmx_mm_increment_4real_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,_mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
889 velec = _mm_mul_ps(qq00,rinv00);
890 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
892 /* CUBIC SPLINE TABLE DISPERSION */
893 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
894 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
895 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
896 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
897 _MM_TRANSPOSE4_PS(Y,F,G,H);
898 Heps = _mm_mul_ps(vfeps,H);
899 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
900 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
901 fvdw6 = _mm_mul_ps(c6_00,FF);
903 /* CUBIC SPLINE TABLE REPULSION */
904 vfitab = _mm_add_epi32(vfitab,ifour);
905 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
906 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
907 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
908 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
909 _MM_TRANSPOSE4_PS(Y,F,G,H);
910 Heps = _mm_mul_ps(vfeps,H);
911 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
912 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
913 fvdw12 = _mm_mul_ps(c12_00,FF);
914 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
916 fscal = _mm_add_ps(felec,fvdw);
918 fscal = _mm_andnot_ps(dummy_mask,fscal);
920 /* Calculate temporary vectorial force */
921 tx = _mm_mul_ps(fscal,dx00);
922 ty = _mm_mul_ps(fscal,dy00);
923 tz = _mm_mul_ps(fscal,dz00);
925 /* Update vectorial force */
926 fix0 = _mm_add_ps(fix0,tx);
927 fiy0 = _mm_add_ps(fiy0,ty);
928 fiz0 = _mm_add_ps(fiz0,tz);
930 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
931 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
932 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
933 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
934 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,tx,ty,tz);
936 /* Inner loop uses 83 flops */
939 /* End of innermost loop */
941 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
942 f+i_coord_offset,fshift+i_shift_offset);
944 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
945 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
947 /* Increment number of inner iterations */
948 inneriter += j_index_end - j_index_start;
950 /* Outer loop uses 7 flops */
953 /* Increment number of outer iterations */
956 /* Update outer/inner flops */
958 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*83);