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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_VF_avx_128_fma_double
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)
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 refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
85 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
87 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
89 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
90 int vdwjidx0A,vdwjidx0B;
91 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
92 int vdwjidx1A,vdwjidx1B;
93 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
94 int vdwjidx2A,vdwjidx2B;
95 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
96 int vdwjidx3A,vdwjidx3B;
97 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
98 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
99 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
100 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
101 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
102 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
103 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
104 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
105 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
106 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
107 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
108 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
111 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
114 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
115 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
117 __m128i ifour = _mm_set1_epi32(4);
118 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
120 __m128d dummy_mask,cutoff_mask;
121 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
122 __m128d one = _mm_set1_pd(1.0);
123 __m128d two = _mm_set1_pd(2.0);
129 jindex = nlist->jindex;
131 shiftidx = nlist->shift;
133 shiftvec = fr->shift_vec[0];
134 fshift = fr->fshift[0];
135 facel = _mm_set1_pd(fr->epsfac);
136 charge = mdatoms->chargeA;
137 krf = _mm_set1_pd(fr->ic->k_rf);
138 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
139 crf = _mm_set1_pd(fr->ic->c_rf);
140 nvdwtype = fr->ntype;
142 vdwtype = mdatoms->typeA;
144 vftab = kernel_data->table_vdw->data;
145 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
147 /* Setup water-specific parameters */
148 inr = nlist->iinr[0];
149 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
150 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
151 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 jq1 = _mm_set1_pd(charge[inr+1]);
155 jq2 = _mm_set1_pd(charge[inr+2]);
156 jq3 = _mm_set1_pd(charge[inr+3]);
157 vdwjidx0A = 2*vdwtype[inr+0];
158 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
159 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
160 qq11 = _mm_mul_pd(iq1,jq1);
161 qq12 = _mm_mul_pd(iq1,jq2);
162 qq13 = _mm_mul_pd(iq1,jq3);
163 qq21 = _mm_mul_pd(iq2,jq1);
164 qq22 = _mm_mul_pd(iq2,jq2);
165 qq23 = _mm_mul_pd(iq2,jq3);
166 qq31 = _mm_mul_pd(iq3,jq1);
167 qq32 = _mm_mul_pd(iq3,jq2);
168 qq33 = _mm_mul_pd(iq3,jq3);
170 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
171 rcutoff_scalar = fr->rcoulomb;
172 rcutoff = _mm_set1_pd(rcutoff_scalar);
173 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
175 /* Avoid stupid compiler warnings */
183 /* Start outer loop over neighborlists */
184 for(iidx=0; iidx<nri; iidx++)
186 /* Load shift vector for this list */
187 i_shift_offset = DIM*shiftidx[iidx];
189 /* Load limits for loop over neighbors */
190 j_index_start = jindex[iidx];
191 j_index_end = jindex[iidx+1];
193 /* Get outer coordinate index */
195 i_coord_offset = DIM*inr;
197 /* Load i particle coords and add shift vector */
198 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
199 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
201 fix0 = _mm_setzero_pd();
202 fiy0 = _mm_setzero_pd();
203 fiz0 = _mm_setzero_pd();
204 fix1 = _mm_setzero_pd();
205 fiy1 = _mm_setzero_pd();
206 fiz1 = _mm_setzero_pd();
207 fix2 = _mm_setzero_pd();
208 fiy2 = _mm_setzero_pd();
209 fiz2 = _mm_setzero_pd();
210 fix3 = _mm_setzero_pd();
211 fiy3 = _mm_setzero_pd();
212 fiz3 = _mm_setzero_pd();
214 /* Reset potential sums */
215 velecsum = _mm_setzero_pd();
216 vvdwsum = _mm_setzero_pd();
218 /* Start inner kernel loop */
219 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
222 /* Get j neighbor index, and coordinate index */
225 j_coord_offsetA = DIM*jnrA;
226 j_coord_offsetB = DIM*jnrB;
228 /* load j atom coordinates */
229 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
230 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
231 &jy2,&jz2,&jx3,&jy3,&jz3);
233 /* Calculate displacement vector */
234 dx00 = _mm_sub_pd(ix0,jx0);
235 dy00 = _mm_sub_pd(iy0,jy0);
236 dz00 = _mm_sub_pd(iz0,jz0);
237 dx11 = _mm_sub_pd(ix1,jx1);
238 dy11 = _mm_sub_pd(iy1,jy1);
239 dz11 = _mm_sub_pd(iz1,jz1);
240 dx12 = _mm_sub_pd(ix1,jx2);
241 dy12 = _mm_sub_pd(iy1,jy2);
242 dz12 = _mm_sub_pd(iz1,jz2);
243 dx13 = _mm_sub_pd(ix1,jx3);
244 dy13 = _mm_sub_pd(iy1,jy3);
245 dz13 = _mm_sub_pd(iz1,jz3);
246 dx21 = _mm_sub_pd(ix2,jx1);
247 dy21 = _mm_sub_pd(iy2,jy1);
248 dz21 = _mm_sub_pd(iz2,jz1);
249 dx22 = _mm_sub_pd(ix2,jx2);
250 dy22 = _mm_sub_pd(iy2,jy2);
251 dz22 = _mm_sub_pd(iz2,jz2);
252 dx23 = _mm_sub_pd(ix2,jx3);
253 dy23 = _mm_sub_pd(iy2,jy3);
254 dz23 = _mm_sub_pd(iz2,jz3);
255 dx31 = _mm_sub_pd(ix3,jx1);
256 dy31 = _mm_sub_pd(iy3,jy1);
257 dz31 = _mm_sub_pd(iz3,jz1);
258 dx32 = _mm_sub_pd(ix3,jx2);
259 dy32 = _mm_sub_pd(iy3,jy2);
260 dz32 = _mm_sub_pd(iz3,jz2);
261 dx33 = _mm_sub_pd(ix3,jx3);
262 dy33 = _mm_sub_pd(iy3,jy3);
263 dz33 = _mm_sub_pd(iz3,jz3);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
267 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
268 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
269 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
270 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
271 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
272 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
273 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
274 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
275 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
277 rinv00 = gmx_mm_invsqrt_pd(rsq00);
278 rinv11 = gmx_mm_invsqrt_pd(rsq11);
279 rinv12 = gmx_mm_invsqrt_pd(rsq12);
280 rinv13 = gmx_mm_invsqrt_pd(rsq13);
281 rinv21 = gmx_mm_invsqrt_pd(rsq21);
282 rinv22 = gmx_mm_invsqrt_pd(rsq22);
283 rinv23 = gmx_mm_invsqrt_pd(rsq23);
284 rinv31 = gmx_mm_invsqrt_pd(rsq31);
285 rinv32 = gmx_mm_invsqrt_pd(rsq32);
286 rinv33 = gmx_mm_invsqrt_pd(rsq33);
288 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
289 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
290 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
291 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
292 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
293 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
294 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
295 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
296 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
298 fjx0 = _mm_setzero_pd();
299 fjy0 = _mm_setzero_pd();
300 fjz0 = _mm_setzero_pd();
301 fjx1 = _mm_setzero_pd();
302 fjy1 = _mm_setzero_pd();
303 fjz1 = _mm_setzero_pd();
304 fjx2 = _mm_setzero_pd();
305 fjy2 = _mm_setzero_pd();
306 fjz2 = _mm_setzero_pd();
307 fjx3 = _mm_setzero_pd();
308 fjy3 = _mm_setzero_pd();
309 fjz3 = _mm_setzero_pd();
311 /**************************
312 * CALCULATE INTERACTIONS *
313 **************************/
315 r00 = _mm_mul_pd(rsq00,rinv00);
317 /* Calculate table index by multiplying r with table scale and truncate to integer */
318 rt = _mm_mul_pd(r00,vftabscale);
319 vfitab = _mm_cvttpd_epi32(rt);
321 vfeps = _mm_frcz_pd(rt);
323 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
325 twovfeps = _mm_add_pd(vfeps,vfeps);
326 vfitab = _mm_slli_epi32(vfitab,3);
328 /* CUBIC SPLINE TABLE DISPERSION */
329 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
330 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
331 GMX_MM_TRANSPOSE2_PD(Y,F);
332 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
333 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
334 GMX_MM_TRANSPOSE2_PD(G,H);
335 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
336 VV = _mm_macc_pd(vfeps,Fp,Y);
337 vvdw6 = _mm_mul_pd(c6_00,VV);
338 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
339 fvdw6 = _mm_mul_pd(c6_00,FF);
341 /* CUBIC SPLINE TABLE REPULSION */
342 vfitab = _mm_add_epi32(vfitab,ifour);
343 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
344 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
345 GMX_MM_TRANSPOSE2_PD(Y,F);
346 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
347 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
348 GMX_MM_TRANSPOSE2_PD(G,H);
349 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
350 VV = _mm_macc_pd(vfeps,Fp,Y);
351 vvdw12 = _mm_mul_pd(c12_00,VV);
352 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
353 fvdw12 = _mm_mul_pd(c12_00,FF);
354 vvdw = _mm_add_pd(vvdw12,vvdw6);
355 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
357 /* Update potential sum for this i atom from the interaction with this j atom. */
358 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
362 /* Update vectorial force */
363 fix0 = _mm_macc_pd(dx00,fscal,fix0);
364 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
365 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
367 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
368 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
369 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
371 /**************************
372 * CALCULATE INTERACTIONS *
373 **************************/
375 if (gmx_mm_any_lt(rsq11,rcutoff2))
378 /* REACTION-FIELD ELECTROSTATICS */
379 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
380 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
382 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
384 /* Update potential sum for this i atom from the interaction with this j atom. */
385 velec = _mm_and_pd(velec,cutoff_mask);
386 velecsum = _mm_add_pd(velecsum,velec);
390 fscal = _mm_and_pd(fscal,cutoff_mask);
392 /* Update vectorial force */
393 fix1 = _mm_macc_pd(dx11,fscal,fix1);
394 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
395 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
397 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
398 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
399 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
403 /**************************
404 * CALCULATE INTERACTIONS *
405 **************************/
407 if (gmx_mm_any_lt(rsq12,rcutoff2))
410 /* REACTION-FIELD ELECTROSTATICS */
411 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
412 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
414 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velec = _mm_and_pd(velec,cutoff_mask);
418 velecsum = _mm_add_pd(velecsum,velec);
422 fscal = _mm_and_pd(fscal,cutoff_mask);
424 /* Update vectorial force */
425 fix1 = _mm_macc_pd(dx12,fscal,fix1);
426 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
427 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
429 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
430 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
431 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 if (gmx_mm_any_lt(rsq13,rcutoff2))
442 /* REACTION-FIELD ELECTROSTATICS */
443 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
444 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
446 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
448 /* Update potential sum for this i atom from the interaction with this j atom. */
449 velec = _mm_and_pd(velec,cutoff_mask);
450 velecsum = _mm_add_pd(velecsum,velec);
454 fscal = _mm_and_pd(fscal,cutoff_mask);
456 /* Update vectorial force */
457 fix1 = _mm_macc_pd(dx13,fscal,fix1);
458 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
459 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
461 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
462 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
463 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
467 /**************************
468 * CALCULATE INTERACTIONS *
469 **************************/
471 if (gmx_mm_any_lt(rsq21,rcutoff2))
474 /* REACTION-FIELD ELECTROSTATICS */
475 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
476 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
478 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
480 /* Update potential sum for this i atom from the interaction with this j atom. */
481 velec = _mm_and_pd(velec,cutoff_mask);
482 velecsum = _mm_add_pd(velecsum,velec);
486 fscal = _mm_and_pd(fscal,cutoff_mask);
488 /* Update vectorial force */
489 fix2 = _mm_macc_pd(dx21,fscal,fix2);
490 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
491 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
493 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
494 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
495 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
499 /**************************
500 * CALCULATE INTERACTIONS *
501 **************************/
503 if (gmx_mm_any_lt(rsq22,rcutoff2))
506 /* REACTION-FIELD ELECTROSTATICS */
507 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
508 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
510 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
512 /* Update potential sum for this i atom from the interaction with this j atom. */
513 velec = _mm_and_pd(velec,cutoff_mask);
514 velecsum = _mm_add_pd(velecsum,velec);
518 fscal = _mm_and_pd(fscal,cutoff_mask);
520 /* Update vectorial force */
521 fix2 = _mm_macc_pd(dx22,fscal,fix2);
522 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
523 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
525 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
526 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
527 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq23,rcutoff2))
538 /* REACTION-FIELD ELECTROSTATICS */
539 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
540 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
542 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
544 /* Update potential sum for this i atom from the interaction with this j atom. */
545 velec = _mm_and_pd(velec,cutoff_mask);
546 velecsum = _mm_add_pd(velecsum,velec);
550 fscal = _mm_and_pd(fscal,cutoff_mask);
552 /* Update vectorial force */
553 fix2 = _mm_macc_pd(dx23,fscal,fix2);
554 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
555 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
557 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
558 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
559 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
563 /**************************
564 * CALCULATE INTERACTIONS *
565 **************************/
567 if (gmx_mm_any_lt(rsq31,rcutoff2))
570 /* REACTION-FIELD ELECTROSTATICS */
571 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
572 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
574 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
576 /* Update potential sum for this i atom from the interaction with this j atom. */
577 velec = _mm_and_pd(velec,cutoff_mask);
578 velecsum = _mm_add_pd(velecsum,velec);
582 fscal = _mm_and_pd(fscal,cutoff_mask);
584 /* Update vectorial force */
585 fix3 = _mm_macc_pd(dx31,fscal,fix3);
586 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
587 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
589 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
590 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
591 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 if (gmx_mm_any_lt(rsq32,rcutoff2))
602 /* REACTION-FIELD ELECTROSTATICS */
603 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
604 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
606 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velec = _mm_and_pd(velec,cutoff_mask);
610 velecsum = _mm_add_pd(velecsum,velec);
614 fscal = _mm_and_pd(fscal,cutoff_mask);
616 /* Update vectorial force */
617 fix3 = _mm_macc_pd(dx32,fscal,fix3);
618 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
619 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
621 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
622 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
623 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 if (gmx_mm_any_lt(rsq33,rcutoff2))
634 /* REACTION-FIELD ELECTROSTATICS */
635 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
636 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
638 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
640 /* Update potential sum for this i atom from the interaction with this j atom. */
641 velec = _mm_and_pd(velec,cutoff_mask);
642 velecsum = _mm_add_pd(velecsum,velec);
646 fscal = _mm_and_pd(fscal,cutoff_mask);
648 /* Update vectorial force */
649 fix3 = _mm_macc_pd(dx33,fscal,fix3);
650 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
651 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
653 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
654 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
655 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
659 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
661 /* Inner loop uses 413 flops */
668 j_coord_offsetA = DIM*jnrA;
670 /* load j atom coordinates */
671 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
672 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
673 &jy2,&jz2,&jx3,&jy3,&jz3);
675 /* Calculate displacement vector */
676 dx00 = _mm_sub_pd(ix0,jx0);
677 dy00 = _mm_sub_pd(iy0,jy0);
678 dz00 = _mm_sub_pd(iz0,jz0);
679 dx11 = _mm_sub_pd(ix1,jx1);
680 dy11 = _mm_sub_pd(iy1,jy1);
681 dz11 = _mm_sub_pd(iz1,jz1);
682 dx12 = _mm_sub_pd(ix1,jx2);
683 dy12 = _mm_sub_pd(iy1,jy2);
684 dz12 = _mm_sub_pd(iz1,jz2);
685 dx13 = _mm_sub_pd(ix1,jx3);
686 dy13 = _mm_sub_pd(iy1,jy3);
687 dz13 = _mm_sub_pd(iz1,jz3);
688 dx21 = _mm_sub_pd(ix2,jx1);
689 dy21 = _mm_sub_pd(iy2,jy1);
690 dz21 = _mm_sub_pd(iz2,jz1);
691 dx22 = _mm_sub_pd(ix2,jx2);
692 dy22 = _mm_sub_pd(iy2,jy2);
693 dz22 = _mm_sub_pd(iz2,jz2);
694 dx23 = _mm_sub_pd(ix2,jx3);
695 dy23 = _mm_sub_pd(iy2,jy3);
696 dz23 = _mm_sub_pd(iz2,jz3);
697 dx31 = _mm_sub_pd(ix3,jx1);
698 dy31 = _mm_sub_pd(iy3,jy1);
699 dz31 = _mm_sub_pd(iz3,jz1);
700 dx32 = _mm_sub_pd(ix3,jx2);
701 dy32 = _mm_sub_pd(iy3,jy2);
702 dz32 = _mm_sub_pd(iz3,jz2);
703 dx33 = _mm_sub_pd(ix3,jx3);
704 dy33 = _mm_sub_pd(iy3,jy3);
705 dz33 = _mm_sub_pd(iz3,jz3);
707 /* Calculate squared distance and things based on it */
708 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
709 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
710 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
711 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
712 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
713 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
714 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
715 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
716 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
717 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
719 rinv00 = gmx_mm_invsqrt_pd(rsq00);
720 rinv11 = gmx_mm_invsqrt_pd(rsq11);
721 rinv12 = gmx_mm_invsqrt_pd(rsq12);
722 rinv13 = gmx_mm_invsqrt_pd(rsq13);
723 rinv21 = gmx_mm_invsqrt_pd(rsq21);
724 rinv22 = gmx_mm_invsqrt_pd(rsq22);
725 rinv23 = gmx_mm_invsqrt_pd(rsq23);
726 rinv31 = gmx_mm_invsqrt_pd(rsq31);
727 rinv32 = gmx_mm_invsqrt_pd(rsq32);
728 rinv33 = gmx_mm_invsqrt_pd(rsq33);
730 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
731 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
732 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
733 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
734 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
735 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
736 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
737 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
738 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
740 fjx0 = _mm_setzero_pd();
741 fjy0 = _mm_setzero_pd();
742 fjz0 = _mm_setzero_pd();
743 fjx1 = _mm_setzero_pd();
744 fjy1 = _mm_setzero_pd();
745 fjz1 = _mm_setzero_pd();
746 fjx2 = _mm_setzero_pd();
747 fjy2 = _mm_setzero_pd();
748 fjz2 = _mm_setzero_pd();
749 fjx3 = _mm_setzero_pd();
750 fjy3 = _mm_setzero_pd();
751 fjz3 = _mm_setzero_pd();
753 /**************************
754 * CALCULATE INTERACTIONS *
755 **************************/
757 r00 = _mm_mul_pd(rsq00,rinv00);
759 /* Calculate table index by multiplying r with table scale and truncate to integer */
760 rt = _mm_mul_pd(r00,vftabscale);
761 vfitab = _mm_cvttpd_epi32(rt);
763 vfeps = _mm_frcz_pd(rt);
765 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
767 twovfeps = _mm_add_pd(vfeps,vfeps);
768 vfitab = _mm_slli_epi32(vfitab,3);
770 /* CUBIC SPLINE TABLE DISPERSION */
771 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
772 F = _mm_setzero_pd();
773 GMX_MM_TRANSPOSE2_PD(Y,F);
774 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
775 H = _mm_setzero_pd();
776 GMX_MM_TRANSPOSE2_PD(G,H);
777 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
778 VV = _mm_macc_pd(vfeps,Fp,Y);
779 vvdw6 = _mm_mul_pd(c6_00,VV);
780 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
781 fvdw6 = _mm_mul_pd(c6_00,FF);
783 /* CUBIC SPLINE TABLE REPULSION */
784 vfitab = _mm_add_epi32(vfitab,ifour);
785 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
786 F = _mm_setzero_pd();
787 GMX_MM_TRANSPOSE2_PD(Y,F);
788 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
789 H = _mm_setzero_pd();
790 GMX_MM_TRANSPOSE2_PD(G,H);
791 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
792 VV = _mm_macc_pd(vfeps,Fp,Y);
793 vvdw12 = _mm_mul_pd(c12_00,VV);
794 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
795 fvdw12 = _mm_mul_pd(c12_00,FF);
796 vvdw = _mm_add_pd(vvdw12,vvdw6);
797 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
799 /* Update potential sum for this i atom from the interaction with this j atom. */
800 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
801 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
805 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
807 /* Update vectorial force */
808 fix0 = _mm_macc_pd(dx00,fscal,fix0);
809 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
810 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
812 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
813 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
814 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
816 /**************************
817 * CALCULATE INTERACTIONS *
818 **************************/
820 if (gmx_mm_any_lt(rsq11,rcutoff2))
823 /* REACTION-FIELD ELECTROSTATICS */
824 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_macc_pd(krf,rsq11,rinv11),crf));
825 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
827 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
829 /* Update potential sum for this i atom from the interaction with this j atom. */
830 velec = _mm_and_pd(velec,cutoff_mask);
831 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
832 velecsum = _mm_add_pd(velecsum,velec);
836 fscal = _mm_and_pd(fscal,cutoff_mask);
838 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
840 /* Update vectorial force */
841 fix1 = _mm_macc_pd(dx11,fscal,fix1);
842 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
843 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
845 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
846 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
847 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 if (gmx_mm_any_lt(rsq12,rcutoff2))
858 /* REACTION-FIELD ELECTROSTATICS */
859 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_macc_pd(krf,rsq12,rinv12),crf));
860 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
862 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
864 /* Update potential sum for this i atom from the interaction with this j atom. */
865 velec = _mm_and_pd(velec,cutoff_mask);
866 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
867 velecsum = _mm_add_pd(velecsum,velec);
871 fscal = _mm_and_pd(fscal,cutoff_mask);
873 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
875 /* Update vectorial force */
876 fix1 = _mm_macc_pd(dx12,fscal,fix1);
877 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
878 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
880 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
881 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
882 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
886 /**************************
887 * CALCULATE INTERACTIONS *
888 **************************/
890 if (gmx_mm_any_lt(rsq13,rcutoff2))
893 /* REACTION-FIELD ELECTROSTATICS */
894 velec = _mm_mul_pd(qq13,_mm_sub_pd(_mm_macc_pd(krf,rsq13,rinv13),crf));
895 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
897 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
899 /* Update potential sum for this i atom from the interaction with this j atom. */
900 velec = _mm_and_pd(velec,cutoff_mask);
901 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
902 velecsum = _mm_add_pd(velecsum,velec);
906 fscal = _mm_and_pd(fscal,cutoff_mask);
908 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
910 /* Update vectorial force */
911 fix1 = _mm_macc_pd(dx13,fscal,fix1);
912 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
913 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
915 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
916 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
917 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
921 /**************************
922 * CALCULATE INTERACTIONS *
923 **************************/
925 if (gmx_mm_any_lt(rsq21,rcutoff2))
928 /* REACTION-FIELD ELECTROSTATICS */
929 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_macc_pd(krf,rsq21,rinv21),crf));
930 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
932 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
934 /* Update potential sum for this i atom from the interaction with this j atom. */
935 velec = _mm_and_pd(velec,cutoff_mask);
936 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
937 velecsum = _mm_add_pd(velecsum,velec);
941 fscal = _mm_and_pd(fscal,cutoff_mask);
943 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
945 /* Update vectorial force */
946 fix2 = _mm_macc_pd(dx21,fscal,fix2);
947 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
948 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
950 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
951 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
952 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
956 /**************************
957 * CALCULATE INTERACTIONS *
958 **************************/
960 if (gmx_mm_any_lt(rsq22,rcutoff2))
963 /* REACTION-FIELD ELECTROSTATICS */
964 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_macc_pd(krf,rsq22,rinv22),crf));
965 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
967 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
969 /* Update potential sum for this i atom from the interaction with this j atom. */
970 velec = _mm_and_pd(velec,cutoff_mask);
971 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
972 velecsum = _mm_add_pd(velecsum,velec);
976 fscal = _mm_and_pd(fscal,cutoff_mask);
978 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
980 /* Update vectorial force */
981 fix2 = _mm_macc_pd(dx22,fscal,fix2);
982 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
983 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
985 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
986 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
987 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
991 /**************************
992 * CALCULATE INTERACTIONS *
993 **************************/
995 if (gmx_mm_any_lt(rsq23,rcutoff2))
998 /* REACTION-FIELD ELECTROSTATICS */
999 velec = _mm_mul_pd(qq23,_mm_sub_pd(_mm_macc_pd(krf,rsq23,rinv23),crf));
1000 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1002 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1004 /* Update potential sum for this i atom from the interaction with this j atom. */
1005 velec = _mm_and_pd(velec,cutoff_mask);
1006 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1007 velecsum = _mm_add_pd(velecsum,velec);
1011 fscal = _mm_and_pd(fscal,cutoff_mask);
1013 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1015 /* Update vectorial force */
1016 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1017 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1018 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1020 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1021 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1022 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1026 /**************************
1027 * CALCULATE INTERACTIONS *
1028 **************************/
1030 if (gmx_mm_any_lt(rsq31,rcutoff2))
1033 /* REACTION-FIELD ELECTROSTATICS */
1034 velec = _mm_mul_pd(qq31,_mm_sub_pd(_mm_macc_pd(krf,rsq31,rinv31),crf));
1035 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1037 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1039 /* Update potential sum for this i atom from the interaction with this j atom. */
1040 velec = _mm_and_pd(velec,cutoff_mask);
1041 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1042 velecsum = _mm_add_pd(velecsum,velec);
1046 fscal = _mm_and_pd(fscal,cutoff_mask);
1048 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1050 /* Update vectorial force */
1051 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1052 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1053 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1055 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1056 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1057 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1061 /**************************
1062 * CALCULATE INTERACTIONS *
1063 **************************/
1065 if (gmx_mm_any_lt(rsq32,rcutoff2))
1068 /* REACTION-FIELD ELECTROSTATICS */
1069 velec = _mm_mul_pd(qq32,_mm_sub_pd(_mm_macc_pd(krf,rsq32,rinv32),crf));
1070 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1072 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1074 /* Update potential sum for this i atom from the interaction with this j atom. */
1075 velec = _mm_and_pd(velec,cutoff_mask);
1076 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1077 velecsum = _mm_add_pd(velecsum,velec);
1081 fscal = _mm_and_pd(fscal,cutoff_mask);
1083 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1085 /* Update vectorial force */
1086 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1087 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1088 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1090 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1091 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1092 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1096 /**************************
1097 * CALCULATE INTERACTIONS *
1098 **************************/
1100 if (gmx_mm_any_lt(rsq33,rcutoff2))
1103 /* REACTION-FIELD ELECTROSTATICS */
1104 velec = _mm_mul_pd(qq33,_mm_sub_pd(_mm_macc_pd(krf,rsq33,rinv33),crf));
1105 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1107 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1109 /* Update potential sum for this i atom from the interaction with this j atom. */
1110 velec = _mm_and_pd(velec,cutoff_mask);
1111 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1112 velecsum = _mm_add_pd(velecsum,velec);
1116 fscal = _mm_and_pd(fscal,cutoff_mask);
1118 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1120 /* Update vectorial force */
1121 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1122 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1123 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1125 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1126 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1127 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1131 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1133 /* Inner loop uses 413 flops */
1136 /* End of innermost loop */
1138 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1139 f+i_coord_offset,fshift+i_shift_offset);
1142 /* Update potential energies */
1143 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1144 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1146 /* Increment number of inner iterations */
1147 inneriter += j_index_end - j_index_start;
1149 /* Outer loop uses 26 flops */
1152 /* Increment number of outer iterations */
1155 /* Update outer/inner flops */
1157 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*413);
1160 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1161 * Electrostatics interaction: ReactionField
1162 * VdW interaction: CubicSplineTable
1163 * Geometry: Water4-Water4
1164 * Calculate force/pot: Force
1167 nb_kernel_ElecRFCut_VdwCSTab_GeomW4W4_F_avx_128_fma_double
1168 (t_nblist * gmx_restrict nlist,
1169 rvec * gmx_restrict xx,
1170 rvec * gmx_restrict ff,
1171 t_forcerec * gmx_restrict fr,
1172 t_mdatoms * gmx_restrict mdatoms,
1173 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1174 t_nrnb * gmx_restrict nrnb)
1176 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1177 * just 0 for non-waters.
1178 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1179 * jnr indices corresponding to data put in the four positions in the SIMD register.
1181 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1182 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1184 int j_coord_offsetA,j_coord_offsetB;
1185 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1186 real rcutoff_scalar;
1187 real *shiftvec,*fshift,*x,*f;
1188 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1190 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1192 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1194 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1196 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1197 int vdwjidx0A,vdwjidx0B;
1198 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1199 int vdwjidx1A,vdwjidx1B;
1200 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1201 int vdwjidx2A,vdwjidx2B;
1202 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1203 int vdwjidx3A,vdwjidx3B;
1204 __m128d jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1205 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1206 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1207 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1208 __m128d dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1209 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1210 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1211 __m128d dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1212 __m128d dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1213 __m128d dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1214 __m128d dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1215 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1218 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1221 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1222 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1224 __m128i ifour = _mm_set1_epi32(4);
1225 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF,twovfeps;
1227 __m128d dummy_mask,cutoff_mask;
1228 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1229 __m128d one = _mm_set1_pd(1.0);
1230 __m128d two = _mm_set1_pd(2.0);
1236 jindex = nlist->jindex;
1238 shiftidx = nlist->shift;
1240 shiftvec = fr->shift_vec[0];
1241 fshift = fr->fshift[0];
1242 facel = _mm_set1_pd(fr->epsfac);
1243 charge = mdatoms->chargeA;
1244 krf = _mm_set1_pd(fr->ic->k_rf);
1245 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1246 crf = _mm_set1_pd(fr->ic->c_rf);
1247 nvdwtype = fr->ntype;
1248 vdwparam = fr->nbfp;
1249 vdwtype = mdatoms->typeA;
1251 vftab = kernel_data->table_vdw->data;
1252 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1254 /* Setup water-specific parameters */
1255 inr = nlist->iinr[0];
1256 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1257 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1258 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
1259 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1261 jq1 = _mm_set1_pd(charge[inr+1]);
1262 jq2 = _mm_set1_pd(charge[inr+2]);
1263 jq3 = _mm_set1_pd(charge[inr+3]);
1264 vdwjidx0A = 2*vdwtype[inr+0];
1265 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1266 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1267 qq11 = _mm_mul_pd(iq1,jq1);
1268 qq12 = _mm_mul_pd(iq1,jq2);
1269 qq13 = _mm_mul_pd(iq1,jq3);
1270 qq21 = _mm_mul_pd(iq2,jq1);
1271 qq22 = _mm_mul_pd(iq2,jq2);
1272 qq23 = _mm_mul_pd(iq2,jq3);
1273 qq31 = _mm_mul_pd(iq3,jq1);
1274 qq32 = _mm_mul_pd(iq3,jq2);
1275 qq33 = _mm_mul_pd(iq3,jq3);
1277 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1278 rcutoff_scalar = fr->rcoulomb;
1279 rcutoff = _mm_set1_pd(rcutoff_scalar);
1280 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1282 /* Avoid stupid compiler warnings */
1284 j_coord_offsetA = 0;
1285 j_coord_offsetB = 0;
1290 /* Start outer loop over neighborlists */
1291 for(iidx=0; iidx<nri; iidx++)
1293 /* Load shift vector for this list */
1294 i_shift_offset = DIM*shiftidx[iidx];
1296 /* Load limits for loop over neighbors */
1297 j_index_start = jindex[iidx];
1298 j_index_end = jindex[iidx+1];
1300 /* Get outer coordinate index */
1302 i_coord_offset = DIM*inr;
1304 /* Load i particle coords and add shift vector */
1305 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1306 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1308 fix0 = _mm_setzero_pd();
1309 fiy0 = _mm_setzero_pd();
1310 fiz0 = _mm_setzero_pd();
1311 fix1 = _mm_setzero_pd();
1312 fiy1 = _mm_setzero_pd();
1313 fiz1 = _mm_setzero_pd();
1314 fix2 = _mm_setzero_pd();
1315 fiy2 = _mm_setzero_pd();
1316 fiz2 = _mm_setzero_pd();
1317 fix3 = _mm_setzero_pd();
1318 fiy3 = _mm_setzero_pd();
1319 fiz3 = _mm_setzero_pd();
1321 /* Start inner kernel loop */
1322 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1325 /* Get j neighbor index, and coordinate index */
1327 jnrB = jjnr[jidx+1];
1328 j_coord_offsetA = DIM*jnrA;
1329 j_coord_offsetB = DIM*jnrB;
1331 /* load j atom coordinates */
1332 gmx_mm_load_4rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1333 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1334 &jy2,&jz2,&jx3,&jy3,&jz3);
1336 /* Calculate displacement vector */
1337 dx00 = _mm_sub_pd(ix0,jx0);
1338 dy00 = _mm_sub_pd(iy0,jy0);
1339 dz00 = _mm_sub_pd(iz0,jz0);
1340 dx11 = _mm_sub_pd(ix1,jx1);
1341 dy11 = _mm_sub_pd(iy1,jy1);
1342 dz11 = _mm_sub_pd(iz1,jz1);
1343 dx12 = _mm_sub_pd(ix1,jx2);
1344 dy12 = _mm_sub_pd(iy1,jy2);
1345 dz12 = _mm_sub_pd(iz1,jz2);
1346 dx13 = _mm_sub_pd(ix1,jx3);
1347 dy13 = _mm_sub_pd(iy1,jy3);
1348 dz13 = _mm_sub_pd(iz1,jz3);
1349 dx21 = _mm_sub_pd(ix2,jx1);
1350 dy21 = _mm_sub_pd(iy2,jy1);
1351 dz21 = _mm_sub_pd(iz2,jz1);
1352 dx22 = _mm_sub_pd(ix2,jx2);
1353 dy22 = _mm_sub_pd(iy2,jy2);
1354 dz22 = _mm_sub_pd(iz2,jz2);
1355 dx23 = _mm_sub_pd(ix2,jx3);
1356 dy23 = _mm_sub_pd(iy2,jy3);
1357 dz23 = _mm_sub_pd(iz2,jz3);
1358 dx31 = _mm_sub_pd(ix3,jx1);
1359 dy31 = _mm_sub_pd(iy3,jy1);
1360 dz31 = _mm_sub_pd(iz3,jz1);
1361 dx32 = _mm_sub_pd(ix3,jx2);
1362 dy32 = _mm_sub_pd(iy3,jy2);
1363 dz32 = _mm_sub_pd(iz3,jz2);
1364 dx33 = _mm_sub_pd(ix3,jx3);
1365 dy33 = _mm_sub_pd(iy3,jy3);
1366 dz33 = _mm_sub_pd(iz3,jz3);
1368 /* Calculate squared distance and things based on it */
1369 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1370 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1371 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1372 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1373 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1374 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1375 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1376 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1377 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1378 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1380 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1381 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1382 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1383 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1384 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1385 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1386 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1387 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1388 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1389 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1391 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1392 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1393 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1394 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1395 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1396 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1397 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1398 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1399 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1401 fjx0 = _mm_setzero_pd();
1402 fjy0 = _mm_setzero_pd();
1403 fjz0 = _mm_setzero_pd();
1404 fjx1 = _mm_setzero_pd();
1405 fjy1 = _mm_setzero_pd();
1406 fjz1 = _mm_setzero_pd();
1407 fjx2 = _mm_setzero_pd();
1408 fjy2 = _mm_setzero_pd();
1409 fjz2 = _mm_setzero_pd();
1410 fjx3 = _mm_setzero_pd();
1411 fjy3 = _mm_setzero_pd();
1412 fjz3 = _mm_setzero_pd();
1414 /**************************
1415 * CALCULATE INTERACTIONS *
1416 **************************/
1418 r00 = _mm_mul_pd(rsq00,rinv00);
1420 /* Calculate table index by multiplying r with table scale and truncate to integer */
1421 rt = _mm_mul_pd(r00,vftabscale);
1422 vfitab = _mm_cvttpd_epi32(rt);
1424 vfeps = _mm_frcz_pd(rt);
1426 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1428 twovfeps = _mm_add_pd(vfeps,vfeps);
1429 vfitab = _mm_slli_epi32(vfitab,3);
1431 /* CUBIC SPLINE TABLE DISPERSION */
1432 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1433 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1434 GMX_MM_TRANSPOSE2_PD(Y,F);
1435 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1436 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1437 GMX_MM_TRANSPOSE2_PD(G,H);
1438 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1439 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1440 fvdw6 = _mm_mul_pd(c6_00,FF);
1442 /* CUBIC SPLINE TABLE REPULSION */
1443 vfitab = _mm_add_epi32(vfitab,ifour);
1444 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1445 F = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) );
1446 GMX_MM_TRANSPOSE2_PD(Y,F);
1447 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1448 H = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,1) +2);
1449 GMX_MM_TRANSPOSE2_PD(G,H);
1450 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1451 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1452 fvdw12 = _mm_mul_pd(c12_00,FF);
1453 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1457 /* Update vectorial force */
1458 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1459 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1460 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1462 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1463 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1464 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1466 /**************************
1467 * CALCULATE INTERACTIONS *
1468 **************************/
1470 if (gmx_mm_any_lt(rsq11,rcutoff2))
1473 /* REACTION-FIELD ELECTROSTATICS */
1474 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1476 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1480 fscal = _mm_and_pd(fscal,cutoff_mask);
1482 /* Update vectorial force */
1483 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1484 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1485 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1487 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1488 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1489 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1493 /**************************
1494 * CALCULATE INTERACTIONS *
1495 **************************/
1497 if (gmx_mm_any_lt(rsq12,rcutoff2))
1500 /* REACTION-FIELD ELECTROSTATICS */
1501 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1503 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1507 fscal = _mm_and_pd(fscal,cutoff_mask);
1509 /* Update vectorial force */
1510 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1511 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1512 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1514 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1515 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1516 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1520 /**************************
1521 * CALCULATE INTERACTIONS *
1522 **************************/
1524 if (gmx_mm_any_lt(rsq13,rcutoff2))
1527 /* REACTION-FIELD ELECTROSTATICS */
1528 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1530 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1534 fscal = _mm_and_pd(fscal,cutoff_mask);
1536 /* Update vectorial force */
1537 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1538 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1539 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1541 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1542 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1543 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1547 /**************************
1548 * CALCULATE INTERACTIONS *
1549 **************************/
1551 if (gmx_mm_any_lt(rsq21,rcutoff2))
1554 /* REACTION-FIELD ELECTROSTATICS */
1555 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1557 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1561 fscal = _mm_and_pd(fscal,cutoff_mask);
1563 /* Update vectorial force */
1564 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1565 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1566 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1568 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1569 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1570 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1574 /**************************
1575 * CALCULATE INTERACTIONS *
1576 **************************/
1578 if (gmx_mm_any_lt(rsq22,rcutoff2))
1581 /* REACTION-FIELD ELECTROSTATICS */
1582 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1584 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1588 fscal = _mm_and_pd(fscal,cutoff_mask);
1590 /* Update vectorial force */
1591 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1592 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1593 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1595 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1596 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1597 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
1601 /**************************
1602 * CALCULATE INTERACTIONS *
1603 **************************/
1605 if (gmx_mm_any_lt(rsq23,rcutoff2))
1608 /* REACTION-FIELD ELECTROSTATICS */
1609 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
1611 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
1615 fscal = _mm_and_pd(fscal,cutoff_mask);
1617 /* Update vectorial force */
1618 fix2 = _mm_macc_pd(dx23,fscal,fix2);
1619 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
1620 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
1622 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
1623 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
1624 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
1628 /**************************
1629 * CALCULATE INTERACTIONS *
1630 **************************/
1632 if (gmx_mm_any_lt(rsq31,rcutoff2))
1635 /* REACTION-FIELD ELECTROSTATICS */
1636 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
1638 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
1642 fscal = _mm_and_pd(fscal,cutoff_mask);
1644 /* Update vectorial force */
1645 fix3 = _mm_macc_pd(dx31,fscal,fix3);
1646 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
1647 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
1649 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
1650 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
1651 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
1655 /**************************
1656 * CALCULATE INTERACTIONS *
1657 **************************/
1659 if (gmx_mm_any_lt(rsq32,rcutoff2))
1662 /* REACTION-FIELD ELECTROSTATICS */
1663 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
1665 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
1669 fscal = _mm_and_pd(fscal,cutoff_mask);
1671 /* Update vectorial force */
1672 fix3 = _mm_macc_pd(dx32,fscal,fix3);
1673 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
1674 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
1676 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
1677 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
1678 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
1682 /**************************
1683 * CALCULATE INTERACTIONS *
1684 **************************/
1686 if (gmx_mm_any_lt(rsq33,rcutoff2))
1689 /* REACTION-FIELD ELECTROSTATICS */
1690 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
1692 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
1696 fscal = _mm_and_pd(fscal,cutoff_mask);
1698 /* Update vectorial force */
1699 fix3 = _mm_macc_pd(dx33,fscal,fix3);
1700 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
1701 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
1703 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
1704 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
1705 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
1709 gmx_mm_decrement_4rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1711 /* Inner loop uses 351 flops */
1714 if(jidx<j_index_end)
1718 j_coord_offsetA = DIM*jnrA;
1720 /* load j atom coordinates */
1721 gmx_mm_load_4rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1722 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1723 &jy2,&jz2,&jx3,&jy3,&jz3);
1725 /* Calculate displacement vector */
1726 dx00 = _mm_sub_pd(ix0,jx0);
1727 dy00 = _mm_sub_pd(iy0,jy0);
1728 dz00 = _mm_sub_pd(iz0,jz0);
1729 dx11 = _mm_sub_pd(ix1,jx1);
1730 dy11 = _mm_sub_pd(iy1,jy1);
1731 dz11 = _mm_sub_pd(iz1,jz1);
1732 dx12 = _mm_sub_pd(ix1,jx2);
1733 dy12 = _mm_sub_pd(iy1,jy2);
1734 dz12 = _mm_sub_pd(iz1,jz2);
1735 dx13 = _mm_sub_pd(ix1,jx3);
1736 dy13 = _mm_sub_pd(iy1,jy3);
1737 dz13 = _mm_sub_pd(iz1,jz3);
1738 dx21 = _mm_sub_pd(ix2,jx1);
1739 dy21 = _mm_sub_pd(iy2,jy1);
1740 dz21 = _mm_sub_pd(iz2,jz1);
1741 dx22 = _mm_sub_pd(ix2,jx2);
1742 dy22 = _mm_sub_pd(iy2,jy2);
1743 dz22 = _mm_sub_pd(iz2,jz2);
1744 dx23 = _mm_sub_pd(ix2,jx3);
1745 dy23 = _mm_sub_pd(iy2,jy3);
1746 dz23 = _mm_sub_pd(iz2,jz3);
1747 dx31 = _mm_sub_pd(ix3,jx1);
1748 dy31 = _mm_sub_pd(iy3,jy1);
1749 dz31 = _mm_sub_pd(iz3,jz1);
1750 dx32 = _mm_sub_pd(ix3,jx2);
1751 dy32 = _mm_sub_pd(iy3,jy2);
1752 dz32 = _mm_sub_pd(iz3,jz2);
1753 dx33 = _mm_sub_pd(ix3,jx3);
1754 dy33 = _mm_sub_pd(iy3,jy3);
1755 dz33 = _mm_sub_pd(iz3,jz3);
1757 /* Calculate squared distance and things based on it */
1758 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1759 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1760 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1761 rsq13 = gmx_mm_calc_rsq_pd(dx13,dy13,dz13);
1762 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1763 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1764 rsq23 = gmx_mm_calc_rsq_pd(dx23,dy23,dz23);
1765 rsq31 = gmx_mm_calc_rsq_pd(dx31,dy31,dz31);
1766 rsq32 = gmx_mm_calc_rsq_pd(dx32,dy32,dz32);
1767 rsq33 = gmx_mm_calc_rsq_pd(dx33,dy33,dz33);
1769 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1770 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1771 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1772 rinv13 = gmx_mm_invsqrt_pd(rsq13);
1773 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1774 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1775 rinv23 = gmx_mm_invsqrt_pd(rsq23);
1776 rinv31 = gmx_mm_invsqrt_pd(rsq31);
1777 rinv32 = gmx_mm_invsqrt_pd(rsq32);
1778 rinv33 = gmx_mm_invsqrt_pd(rsq33);
1780 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1781 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1782 rinvsq13 = _mm_mul_pd(rinv13,rinv13);
1783 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1784 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1785 rinvsq23 = _mm_mul_pd(rinv23,rinv23);
1786 rinvsq31 = _mm_mul_pd(rinv31,rinv31);
1787 rinvsq32 = _mm_mul_pd(rinv32,rinv32);
1788 rinvsq33 = _mm_mul_pd(rinv33,rinv33);
1790 fjx0 = _mm_setzero_pd();
1791 fjy0 = _mm_setzero_pd();
1792 fjz0 = _mm_setzero_pd();
1793 fjx1 = _mm_setzero_pd();
1794 fjy1 = _mm_setzero_pd();
1795 fjz1 = _mm_setzero_pd();
1796 fjx2 = _mm_setzero_pd();
1797 fjy2 = _mm_setzero_pd();
1798 fjz2 = _mm_setzero_pd();
1799 fjx3 = _mm_setzero_pd();
1800 fjy3 = _mm_setzero_pd();
1801 fjz3 = _mm_setzero_pd();
1803 /**************************
1804 * CALCULATE INTERACTIONS *
1805 **************************/
1807 r00 = _mm_mul_pd(rsq00,rinv00);
1809 /* Calculate table index by multiplying r with table scale and truncate to integer */
1810 rt = _mm_mul_pd(r00,vftabscale);
1811 vfitab = _mm_cvttpd_epi32(rt);
1813 vfeps = _mm_frcz_pd(rt);
1815 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
1817 twovfeps = _mm_add_pd(vfeps,vfeps);
1818 vfitab = _mm_slli_epi32(vfitab,3);
1820 /* CUBIC SPLINE TABLE DISPERSION */
1821 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1822 F = _mm_setzero_pd();
1823 GMX_MM_TRANSPOSE2_PD(Y,F);
1824 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1825 H = _mm_setzero_pd();
1826 GMX_MM_TRANSPOSE2_PD(G,H);
1827 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1828 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1829 fvdw6 = _mm_mul_pd(c6_00,FF);
1831 /* CUBIC SPLINE TABLE REPULSION */
1832 vfitab = _mm_add_epi32(vfitab,ifour);
1833 Y = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) );
1834 F = _mm_setzero_pd();
1835 GMX_MM_TRANSPOSE2_PD(Y,F);
1836 G = _mm_load_pd( vftab + _mm_extract_epi32(vfitab,0) +2);
1837 H = _mm_setzero_pd();
1838 GMX_MM_TRANSPOSE2_PD(G,H);
1839 Fp = _mm_macc_pd(vfeps,_mm_macc_pd(H,vfeps,G),F);
1840 FF = _mm_macc_pd(vfeps,_mm_macc_pd(twovfeps,H,G),Fp);
1841 fvdw12 = _mm_mul_pd(c12_00,FF);
1842 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1846 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1848 /* Update vectorial force */
1849 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1850 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1851 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1853 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1854 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1855 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1857 /**************************
1858 * CALCULATE INTERACTIONS *
1859 **************************/
1861 if (gmx_mm_any_lt(rsq11,rcutoff2))
1864 /* REACTION-FIELD ELECTROSTATICS */
1865 felec = _mm_mul_pd(qq11,_mm_msub_pd(rinv11,rinvsq11,krf2));
1867 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1871 fscal = _mm_and_pd(fscal,cutoff_mask);
1873 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1875 /* Update vectorial force */
1876 fix1 = _mm_macc_pd(dx11,fscal,fix1);
1877 fiy1 = _mm_macc_pd(dy11,fscal,fiy1);
1878 fiz1 = _mm_macc_pd(dz11,fscal,fiz1);
1880 fjx1 = _mm_macc_pd(dx11,fscal,fjx1);
1881 fjy1 = _mm_macc_pd(dy11,fscal,fjy1);
1882 fjz1 = _mm_macc_pd(dz11,fscal,fjz1);
1886 /**************************
1887 * CALCULATE INTERACTIONS *
1888 **************************/
1890 if (gmx_mm_any_lt(rsq12,rcutoff2))
1893 /* REACTION-FIELD ELECTROSTATICS */
1894 felec = _mm_mul_pd(qq12,_mm_msub_pd(rinv12,rinvsq12,krf2));
1896 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1900 fscal = _mm_and_pd(fscal,cutoff_mask);
1902 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1904 /* Update vectorial force */
1905 fix1 = _mm_macc_pd(dx12,fscal,fix1);
1906 fiy1 = _mm_macc_pd(dy12,fscal,fiy1);
1907 fiz1 = _mm_macc_pd(dz12,fscal,fiz1);
1909 fjx2 = _mm_macc_pd(dx12,fscal,fjx2);
1910 fjy2 = _mm_macc_pd(dy12,fscal,fjy2);
1911 fjz2 = _mm_macc_pd(dz12,fscal,fjz2);
1915 /**************************
1916 * CALCULATE INTERACTIONS *
1917 **************************/
1919 if (gmx_mm_any_lt(rsq13,rcutoff2))
1922 /* REACTION-FIELD ELECTROSTATICS */
1923 felec = _mm_mul_pd(qq13,_mm_msub_pd(rinv13,rinvsq13,krf2));
1925 cutoff_mask = _mm_cmplt_pd(rsq13,rcutoff2);
1929 fscal = _mm_and_pd(fscal,cutoff_mask);
1931 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1933 /* Update vectorial force */
1934 fix1 = _mm_macc_pd(dx13,fscal,fix1);
1935 fiy1 = _mm_macc_pd(dy13,fscal,fiy1);
1936 fiz1 = _mm_macc_pd(dz13,fscal,fiz1);
1938 fjx3 = _mm_macc_pd(dx13,fscal,fjx3);
1939 fjy3 = _mm_macc_pd(dy13,fscal,fjy3);
1940 fjz3 = _mm_macc_pd(dz13,fscal,fjz3);
1944 /**************************
1945 * CALCULATE INTERACTIONS *
1946 **************************/
1948 if (gmx_mm_any_lt(rsq21,rcutoff2))
1951 /* REACTION-FIELD ELECTROSTATICS */
1952 felec = _mm_mul_pd(qq21,_mm_msub_pd(rinv21,rinvsq21,krf2));
1954 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1958 fscal = _mm_and_pd(fscal,cutoff_mask);
1960 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1962 /* Update vectorial force */
1963 fix2 = _mm_macc_pd(dx21,fscal,fix2);
1964 fiy2 = _mm_macc_pd(dy21,fscal,fiy2);
1965 fiz2 = _mm_macc_pd(dz21,fscal,fiz2);
1967 fjx1 = _mm_macc_pd(dx21,fscal,fjx1);
1968 fjy1 = _mm_macc_pd(dy21,fscal,fjy1);
1969 fjz1 = _mm_macc_pd(dz21,fscal,fjz1);
1973 /**************************
1974 * CALCULATE INTERACTIONS *
1975 **************************/
1977 if (gmx_mm_any_lt(rsq22,rcutoff2))
1980 /* REACTION-FIELD ELECTROSTATICS */
1981 felec = _mm_mul_pd(qq22,_mm_msub_pd(rinv22,rinvsq22,krf2));
1983 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1987 fscal = _mm_and_pd(fscal,cutoff_mask);
1989 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1991 /* Update vectorial force */
1992 fix2 = _mm_macc_pd(dx22,fscal,fix2);
1993 fiy2 = _mm_macc_pd(dy22,fscal,fiy2);
1994 fiz2 = _mm_macc_pd(dz22,fscal,fiz2);
1996 fjx2 = _mm_macc_pd(dx22,fscal,fjx2);
1997 fjy2 = _mm_macc_pd(dy22,fscal,fjy2);
1998 fjz2 = _mm_macc_pd(dz22,fscal,fjz2);
2002 /**************************
2003 * CALCULATE INTERACTIONS *
2004 **************************/
2006 if (gmx_mm_any_lt(rsq23,rcutoff2))
2009 /* REACTION-FIELD ELECTROSTATICS */
2010 felec = _mm_mul_pd(qq23,_mm_msub_pd(rinv23,rinvsq23,krf2));
2012 cutoff_mask = _mm_cmplt_pd(rsq23,rcutoff2);
2016 fscal = _mm_and_pd(fscal,cutoff_mask);
2018 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2020 /* Update vectorial force */
2021 fix2 = _mm_macc_pd(dx23,fscal,fix2);
2022 fiy2 = _mm_macc_pd(dy23,fscal,fiy2);
2023 fiz2 = _mm_macc_pd(dz23,fscal,fiz2);
2025 fjx3 = _mm_macc_pd(dx23,fscal,fjx3);
2026 fjy3 = _mm_macc_pd(dy23,fscal,fjy3);
2027 fjz3 = _mm_macc_pd(dz23,fscal,fjz3);
2031 /**************************
2032 * CALCULATE INTERACTIONS *
2033 **************************/
2035 if (gmx_mm_any_lt(rsq31,rcutoff2))
2038 /* REACTION-FIELD ELECTROSTATICS */
2039 felec = _mm_mul_pd(qq31,_mm_msub_pd(rinv31,rinvsq31,krf2));
2041 cutoff_mask = _mm_cmplt_pd(rsq31,rcutoff2);
2045 fscal = _mm_and_pd(fscal,cutoff_mask);
2047 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2049 /* Update vectorial force */
2050 fix3 = _mm_macc_pd(dx31,fscal,fix3);
2051 fiy3 = _mm_macc_pd(dy31,fscal,fiy3);
2052 fiz3 = _mm_macc_pd(dz31,fscal,fiz3);
2054 fjx1 = _mm_macc_pd(dx31,fscal,fjx1);
2055 fjy1 = _mm_macc_pd(dy31,fscal,fjy1);
2056 fjz1 = _mm_macc_pd(dz31,fscal,fjz1);
2060 /**************************
2061 * CALCULATE INTERACTIONS *
2062 **************************/
2064 if (gmx_mm_any_lt(rsq32,rcutoff2))
2067 /* REACTION-FIELD ELECTROSTATICS */
2068 felec = _mm_mul_pd(qq32,_mm_msub_pd(rinv32,rinvsq32,krf2));
2070 cutoff_mask = _mm_cmplt_pd(rsq32,rcutoff2);
2074 fscal = _mm_and_pd(fscal,cutoff_mask);
2076 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2078 /* Update vectorial force */
2079 fix3 = _mm_macc_pd(dx32,fscal,fix3);
2080 fiy3 = _mm_macc_pd(dy32,fscal,fiy3);
2081 fiz3 = _mm_macc_pd(dz32,fscal,fiz3);
2083 fjx2 = _mm_macc_pd(dx32,fscal,fjx2);
2084 fjy2 = _mm_macc_pd(dy32,fscal,fjy2);
2085 fjz2 = _mm_macc_pd(dz32,fscal,fjz2);
2089 /**************************
2090 * CALCULATE INTERACTIONS *
2091 **************************/
2093 if (gmx_mm_any_lt(rsq33,rcutoff2))
2096 /* REACTION-FIELD ELECTROSTATICS */
2097 felec = _mm_mul_pd(qq33,_mm_msub_pd(rinv33,rinvsq33,krf2));
2099 cutoff_mask = _mm_cmplt_pd(rsq33,rcutoff2);
2103 fscal = _mm_and_pd(fscal,cutoff_mask);
2105 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2107 /* Update vectorial force */
2108 fix3 = _mm_macc_pd(dx33,fscal,fix3);
2109 fiy3 = _mm_macc_pd(dy33,fscal,fiy3);
2110 fiz3 = _mm_macc_pd(dz33,fscal,fiz3);
2112 fjx3 = _mm_macc_pd(dx33,fscal,fjx3);
2113 fjy3 = _mm_macc_pd(dy33,fscal,fjy3);
2114 fjz3 = _mm_macc_pd(dz33,fscal,fjz3);
2118 gmx_mm_decrement_4rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2120 /* Inner loop uses 351 flops */
2123 /* End of innermost loop */
2125 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2126 f+i_coord_offset,fshift+i_shift_offset);
2128 /* Increment number of inner iterations */
2129 inneriter += j_index_end - j_index_start;
2131 /* Outer loop uses 24 flops */
2134 /* Increment number of outer iterations */
2137 /* Update outer/inner flops */
2139 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*351);