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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_double
52 * Electrostatics interaction: ReactionField
53 * VdW interaction: CubicSplineTable
54 * Geometry: Water3-Water3
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_VF_sse2_double
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 refer to j loop unrolling done with SSE double precision, e.g. for the two 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;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 int vdwjidx1A,vdwjidx1B;
89 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
90 int vdwjidx2A,vdwjidx2B;
91 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
92 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
94 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
95 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
96 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
97 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
98 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
99 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
100 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
101 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
104 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
107 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
108 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
110 __m128i ifour = _mm_set1_epi32(4);
111 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 krf = _mm_set1_pd(fr->ic->k_rf);
131 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
132 crf = _mm_set1_pd(fr->ic->c_rf);
133 nvdwtype = fr->ntype;
135 vdwtype = mdatoms->typeA;
137 vftab = kernel_data->table_vdw->data;
138 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
140 /* Setup water-specific parameters */
141 inr = nlist->iinr[0];
142 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
143 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
144 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
145 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
147 jq0 = _mm_set1_pd(charge[inr+0]);
148 jq1 = _mm_set1_pd(charge[inr+1]);
149 jq2 = _mm_set1_pd(charge[inr+2]);
150 vdwjidx0A = 2*vdwtype[inr+0];
151 qq00 = _mm_mul_pd(iq0,jq0);
152 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
153 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
154 qq01 = _mm_mul_pd(iq0,jq1);
155 qq02 = _mm_mul_pd(iq0,jq2);
156 qq10 = _mm_mul_pd(iq1,jq0);
157 qq11 = _mm_mul_pd(iq1,jq1);
158 qq12 = _mm_mul_pd(iq1,jq2);
159 qq20 = _mm_mul_pd(iq2,jq0);
160 qq21 = _mm_mul_pd(iq2,jq1);
161 qq22 = _mm_mul_pd(iq2,jq2);
163 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
164 rcutoff_scalar = fr->rcoulomb;
165 rcutoff = _mm_set1_pd(rcutoff_scalar);
166 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
168 /* Avoid stupid compiler warnings */
176 /* Start outer loop over neighborlists */
177 for(iidx=0; iidx<nri; iidx++)
179 /* Load shift vector for this list */
180 i_shift_offset = DIM*shiftidx[iidx];
182 /* Load limits for loop over neighbors */
183 j_index_start = jindex[iidx];
184 j_index_end = jindex[iidx+1];
186 /* Get outer coordinate index */
188 i_coord_offset = DIM*inr;
190 /* Load i particle coords and add shift vector */
191 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
192 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
194 fix0 = _mm_setzero_pd();
195 fiy0 = _mm_setzero_pd();
196 fiz0 = _mm_setzero_pd();
197 fix1 = _mm_setzero_pd();
198 fiy1 = _mm_setzero_pd();
199 fiz1 = _mm_setzero_pd();
200 fix2 = _mm_setzero_pd();
201 fiy2 = _mm_setzero_pd();
202 fiz2 = _mm_setzero_pd();
204 /* Reset potential sums */
205 velecsum = _mm_setzero_pd();
206 vvdwsum = _mm_setzero_pd();
208 /* Start inner kernel loop */
209 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
212 /* Get j neighbor index, and coordinate index */
215 j_coord_offsetA = DIM*jnrA;
216 j_coord_offsetB = DIM*jnrB;
218 /* load j atom coordinates */
219 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
220 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
222 /* Calculate displacement vector */
223 dx00 = _mm_sub_pd(ix0,jx0);
224 dy00 = _mm_sub_pd(iy0,jy0);
225 dz00 = _mm_sub_pd(iz0,jz0);
226 dx01 = _mm_sub_pd(ix0,jx1);
227 dy01 = _mm_sub_pd(iy0,jy1);
228 dz01 = _mm_sub_pd(iz0,jz1);
229 dx02 = _mm_sub_pd(ix0,jx2);
230 dy02 = _mm_sub_pd(iy0,jy2);
231 dz02 = _mm_sub_pd(iz0,jz2);
232 dx10 = _mm_sub_pd(ix1,jx0);
233 dy10 = _mm_sub_pd(iy1,jy0);
234 dz10 = _mm_sub_pd(iz1,jz0);
235 dx11 = _mm_sub_pd(ix1,jx1);
236 dy11 = _mm_sub_pd(iy1,jy1);
237 dz11 = _mm_sub_pd(iz1,jz1);
238 dx12 = _mm_sub_pd(ix1,jx2);
239 dy12 = _mm_sub_pd(iy1,jy2);
240 dz12 = _mm_sub_pd(iz1,jz2);
241 dx20 = _mm_sub_pd(ix2,jx0);
242 dy20 = _mm_sub_pd(iy2,jy0);
243 dz20 = _mm_sub_pd(iz2,jz0);
244 dx21 = _mm_sub_pd(ix2,jx1);
245 dy21 = _mm_sub_pd(iy2,jy1);
246 dz21 = _mm_sub_pd(iz2,jz1);
247 dx22 = _mm_sub_pd(ix2,jx2);
248 dy22 = _mm_sub_pd(iy2,jy2);
249 dz22 = _mm_sub_pd(iz2,jz2);
251 /* Calculate squared distance and things based on it */
252 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
253 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
254 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
255 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
256 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
257 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
258 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
259 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
260 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
262 rinv00 = gmx_mm_invsqrt_pd(rsq00);
263 rinv01 = gmx_mm_invsqrt_pd(rsq01);
264 rinv02 = gmx_mm_invsqrt_pd(rsq02);
265 rinv10 = gmx_mm_invsqrt_pd(rsq10);
266 rinv11 = gmx_mm_invsqrt_pd(rsq11);
267 rinv12 = gmx_mm_invsqrt_pd(rsq12);
268 rinv20 = gmx_mm_invsqrt_pd(rsq20);
269 rinv21 = gmx_mm_invsqrt_pd(rsq21);
270 rinv22 = gmx_mm_invsqrt_pd(rsq22);
272 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
273 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
274 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
275 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
276 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
277 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
278 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
279 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
280 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
282 fjx0 = _mm_setzero_pd();
283 fjy0 = _mm_setzero_pd();
284 fjz0 = _mm_setzero_pd();
285 fjx1 = _mm_setzero_pd();
286 fjy1 = _mm_setzero_pd();
287 fjz1 = _mm_setzero_pd();
288 fjx2 = _mm_setzero_pd();
289 fjy2 = _mm_setzero_pd();
290 fjz2 = _mm_setzero_pd();
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 if (gmx_mm_any_lt(rsq00,rcutoff2))
299 r00 = _mm_mul_pd(rsq00,rinv00);
301 /* Calculate table index by multiplying r with table scale and truncate to integer */
302 rt = _mm_mul_pd(r00,vftabscale);
303 vfitab = _mm_cvttpd_epi32(rt);
304 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
305 vfitab = _mm_slli_epi32(vfitab,3);
307 /* REACTION-FIELD ELECTROSTATICS */
308 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
309 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
311 /* CUBIC SPLINE TABLE DISPERSION */
312 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
313 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
314 GMX_MM_TRANSPOSE2_PD(Y,F);
315 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
316 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
317 GMX_MM_TRANSPOSE2_PD(G,H);
318 Heps = _mm_mul_pd(vfeps,H);
319 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
320 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
321 vvdw6 = _mm_mul_pd(c6_00,VV);
322 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
323 fvdw6 = _mm_mul_pd(c6_00,FF);
325 /* CUBIC SPLINE TABLE REPULSION */
326 vfitab = _mm_add_epi32(vfitab,ifour);
327 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
328 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
329 GMX_MM_TRANSPOSE2_PD(Y,F);
330 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
331 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
332 GMX_MM_TRANSPOSE2_PD(G,H);
333 Heps = _mm_mul_pd(vfeps,H);
334 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
335 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
336 vvdw12 = _mm_mul_pd(c12_00,VV);
337 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
338 fvdw12 = _mm_mul_pd(c12_00,FF);
339 vvdw = _mm_add_pd(vvdw12,vvdw6);
340 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
342 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_and_pd(velec,cutoff_mask);
346 velecsum = _mm_add_pd(velecsum,velec);
347 vvdw = _mm_and_pd(vvdw,cutoff_mask);
348 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
350 fscal = _mm_add_pd(felec,fvdw);
352 fscal = _mm_and_pd(fscal,cutoff_mask);
354 /* Calculate temporary vectorial force */
355 tx = _mm_mul_pd(fscal,dx00);
356 ty = _mm_mul_pd(fscal,dy00);
357 tz = _mm_mul_pd(fscal,dz00);
359 /* Update vectorial force */
360 fix0 = _mm_add_pd(fix0,tx);
361 fiy0 = _mm_add_pd(fiy0,ty);
362 fiz0 = _mm_add_pd(fiz0,tz);
364 fjx0 = _mm_add_pd(fjx0,tx);
365 fjy0 = _mm_add_pd(fjy0,ty);
366 fjz0 = _mm_add_pd(fjz0,tz);
370 /**************************
371 * CALCULATE INTERACTIONS *
372 **************************/
374 if (gmx_mm_any_lt(rsq01,rcutoff2))
377 /* REACTION-FIELD ELECTROSTATICS */
378 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
379 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
381 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
383 /* Update potential sum for this i atom from the interaction with this j atom. */
384 velec = _mm_and_pd(velec,cutoff_mask);
385 velecsum = _mm_add_pd(velecsum,velec);
389 fscal = _mm_and_pd(fscal,cutoff_mask);
391 /* Calculate temporary vectorial force */
392 tx = _mm_mul_pd(fscal,dx01);
393 ty = _mm_mul_pd(fscal,dy01);
394 tz = _mm_mul_pd(fscal,dz01);
396 /* Update vectorial force */
397 fix0 = _mm_add_pd(fix0,tx);
398 fiy0 = _mm_add_pd(fiy0,ty);
399 fiz0 = _mm_add_pd(fiz0,tz);
401 fjx1 = _mm_add_pd(fjx1,tx);
402 fjy1 = _mm_add_pd(fjy1,ty);
403 fjz1 = _mm_add_pd(fjz1,tz);
407 /**************************
408 * CALCULATE INTERACTIONS *
409 **************************/
411 if (gmx_mm_any_lt(rsq02,rcutoff2))
414 /* REACTION-FIELD ELECTROSTATICS */
415 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
416 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
418 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
420 /* Update potential sum for this i atom from the interaction with this j atom. */
421 velec = _mm_and_pd(velec,cutoff_mask);
422 velecsum = _mm_add_pd(velecsum,velec);
426 fscal = _mm_and_pd(fscal,cutoff_mask);
428 /* Calculate temporary vectorial force */
429 tx = _mm_mul_pd(fscal,dx02);
430 ty = _mm_mul_pd(fscal,dy02);
431 tz = _mm_mul_pd(fscal,dz02);
433 /* Update vectorial force */
434 fix0 = _mm_add_pd(fix0,tx);
435 fiy0 = _mm_add_pd(fiy0,ty);
436 fiz0 = _mm_add_pd(fiz0,tz);
438 fjx2 = _mm_add_pd(fjx2,tx);
439 fjy2 = _mm_add_pd(fjy2,ty);
440 fjz2 = _mm_add_pd(fjz2,tz);
444 /**************************
445 * CALCULATE INTERACTIONS *
446 **************************/
448 if (gmx_mm_any_lt(rsq10,rcutoff2))
451 /* REACTION-FIELD ELECTROSTATICS */
452 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
453 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
455 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
457 /* Update potential sum for this i atom from the interaction with this j atom. */
458 velec = _mm_and_pd(velec,cutoff_mask);
459 velecsum = _mm_add_pd(velecsum,velec);
463 fscal = _mm_and_pd(fscal,cutoff_mask);
465 /* Calculate temporary vectorial force */
466 tx = _mm_mul_pd(fscal,dx10);
467 ty = _mm_mul_pd(fscal,dy10);
468 tz = _mm_mul_pd(fscal,dz10);
470 /* Update vectorial force */
471 fix1 = _mm_add_pd(fix1,tx);
472 fiy1 = _mm_add_pd(fiy1,ty);
473 fiz1 = _mm_add_pd(fiz1,tz);
475 fjx0 = _mm_add_pd(fjx0,tx);
476 fjy0 = _mm_add_pd(fjy0,ty);
477 fjz0 = _mm_add_pd(fjz0,tz);
481 /**************************
482 * CALCULATE INTERACTIONS *
483 **************************/
485 if (gmx_mm_any_lt(rsq11,rcutoff2))
488 /* REACTION-FIELD ELECTROSTATICS */
489 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
490 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
492 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
494 /* Update potential sum for this i atom from the interaction with this j atom. */
495 velec = _mm_and_pd(velec,cutoff_mask);
496 velecsum = _mm_add_pd(velecsum,velec);
500 fscal = _mm_and_pd(fscal,cutoff_mask);
502 /* Calculate temporary vectorial force */
503 tx = _mm_mul_pd(fscal,dx11);
504 ty = _mm_mul_pd(fscal,dy11);
505 tz = _mm_mul_pd(fscal,dz11);
507 /* Update vectorial force */
508 fix1 = _mm_add_pd(fix1,tx);
509 fiy1 = _mm_add_pd(fiy1,ty);
510 fiz1 = _mm_add_pd(fiz1,tz);
512 fjx1 = _mm_add_pd(fjx1,tx);
513 fjy1 = _mm_add_pd(fjy1,ty);
514 fjz1 = _mm_add_pd(fjz1,tz);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 if (gmx_mm_any_lt(rsq12,rcutoff2))
525 /* REACTION-FIELD ELECTROSTATICS */
526 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
527 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
529 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
531 /* Update potential sum for this i atom from the interaction with this j atom. */
532 velec = _mm_and_pd(velec,cutoff_mask);
533 velecsum = _mm_add_pd(velecsum,velec);
537 fscal = _mm_and_pd(fscal,cutoff_mask);
539 /* Calculate temporary vectorial force */
540 tx = _mm_mul_pd(fscal,dx12);
541 ty = _mm_mul_pd(fscal,dy12);
542 tz = _mm_mul_pd(fscal,dz12);
544 /* Update vectorial force */
545 fix1 = _mm_add_pd(fix1,tx);
546 fiy1 = _mm_add_pd(fiy1,ty);
547 fiz1 = _mm_add_pd(fiz1,tz);
549 fjx2 = _mm_add_pd(fjx2,tx);
550 fjy2 = _mm_add_pd(fjy2,ty);
551 fjz2 = _mm_add_pd(fjz2,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 if (gmx_mm_any_lt(rsq20,rcutoff2))
562 /* REACTION-FIELD ELECTROSTATICS */
563 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
564 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
566 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
568 /* Update potential sum for this i atom from the interaction with this j atom. */
569 velec = _mm_and_pd(velec,cutoff_mask);
570 velecsum = _mm_add_pd(velecsum,velec);
574 fscal = _mm_and_pd(fscal,cutoff_mask);
576 /* Calculate temporary vectorial force */
577 tx = _mm_mul_pd(fscal,dx20);
578 ty = _mm_mul_pd(fscal,dy20);
579 tz = _mm_mul_pd(fscal,dz20);
581 /* Update vectorial force */
582 fix2 = _mm_add_pd(fix2,tx);
583 fiy2 = _mm_add_pd(fiy2,ty);
584 fiz2 = _mm_add_pd(fiz2,tz);
586 fjx0 = _mm_add_pd(fjx0,tx);
587 fjy0 = _mm_add_pd(fjy0,ty);
588 fjz0 = _mm_add_pd(fjz0,tz);
592 /**************************
593 * CALCULATE INTERACTIONS *
594 **************************/
596 if (gmx_mm_any_lt(rsq21,rcutoff2))
599 /* REACTION-FIELD ELECTROSTATICS */
600 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
601 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
603 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_and_pd(velec,cutoff_mask);
607 velecsum = _mm_add_pd(velecsum,velec);
611 fscal = _mm_and_pd(fscal,cutoff_mask);
613 /* Calculate temporary vectorial force */
614 tx = _mm_mul_pd(fscal,dx21);
615 ty = _mm_mul_pd(fscal,dy21);
616 tz = _mm_mul_pd(fscal,dz21);
618 /* Update vectorial force */
619 fix2 = _mm_add_pd(fix2,tx);
620 fiy2 = _mm_add_pd(fiy2,ty);
621 fiz2 = _mm_add_pd(fiz2,tz);
623 fjx1 = _mm_add_pd(fjx1,tx);
624 fjy1 = _mm_add_pd(fjy1,ty);
625 fjz1 = _mm_add_pd(fjz1,tz);
629 /**************************
630 * CALCULATE INTERACTIONS *
631 **************************/
633 if (gmx_mm_any_lt(rsq22,rcutoff2))
636 /* REACTION-FIELD ELECTROSTATICS */
637 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
638 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
640 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
642 /* Update potential sum for this i atom from the interaction with this j atom. */
643 velec = _mm_and_pd(velec,cutoff_mask);
644 velecsum = _mm_add_pd(velecsum,velec);
648 fscal = _mm_and_pd(fscal,cutoff_mask);
650 /* Calculate temporary vectorial force */
651 tx = _mm_mul_pd(fscal,dx22);
652 ty = _mm_mul_pd(fscal,dy22);
653 tz = _mm_mul_pd(fscal,dz22);
655 /* Update vectorial force */
656 fix2 = _mm_add_pd(fix2,tx);
657 fiy2 = _mm_add_pd(fiy2,ty);
658 fiz2 = _mm_add_pd(fiz2,tz);
660 fjx2 = _mm_add_pd(fjx2,tx);
661 fjy2 = _mm_add_pd(fjy2,ty);
662 fjz2 = _mm_add_pd(fjz2,tz);
666 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
668 /* Inner loop uses 360 flops */
675 j_coord_offsetA = DIM*jnrA;
677 /* load j atom coordinates */
678 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
679 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
681 /* Calculate displacement vector */
682 dx00 = _mm_sub_pd(ix0,jx0);
683 dy00 = _mm_sub_pd(iy0,jy0);
684 dz00 = _mm_sub_pd(iz0,jz0);
685 dx01 = _mm_sub_pd(ix0,jx1);
686 dy01 = _mm_sub_pd(iy0,jy1);
687 dz01 = _mm_sub_pd(iz0,jz1);
688 dx02 = _mm_sub_pd(ix0,jx2);
689 dy02 = _mm_sub_pd(iy0,jy2);
690 dz02 = _mm_sub_pd(iz0,jz2);
691 dx10 = _mm_sub_pd(ix1,jx0);
692 dy10 = _mm_sub_pd(iy1,jy0);
693 dz10 = _mm_sub_pd(iz1,jz0);
694 dx11 = _mm_sub_pd(ix1,jx1);
695 dy11 = _mm_sub_pd(iy1,jy1);
696 dz11 = _mm_sub_pd(iz1,jz1);
697 dx12 = _mm_sub_pd(ix1,jx2);
698 dy12 = _mm_sub_pd(iy1,jy2);
699 dz12 = _mm_sub_pd(iz1,jz2);
700 dx20 = _mm_sub_pd(ix2,jx0);
701 dy20 = _mm_sub_pd(iy2,jy0);
702 dz20 = _mm_sub_pd(iz2,jz0);
703 dx21 = _mm_sub_pd(ix2,jx1);
704 dy21 = _mm_sub_pd(iy2,jy1);
705 dz21 = _mm_sub_pd(iz2,jz1);
706 dx22 = _mm_sub_pd(ix2,jx2);
707 dy22 = _mm_sub_pd(iy2,jy2);
708 dz22 = _mm_sub_pd(iz2,jz2);
710 /* Calculate squared distance and things based on it */
711 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
712 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
713 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
714 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
715 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
716 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
717 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
718 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
719 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
721 rinv00 = gmx_mm_invsqrt_pd(rsq00);
722 rinv01 = gmx_mm_invsqrt_pd(rsq01);
723 rinv02 = gmx_mm_invsqrt_pd(rsq02);
724 rinv10 = gmx_mm_invsqrt_pd(rsq10);
725 rinv11 = gmx_mm_invsqrt_pd(rsq11);
726 rinv12 = gmx_mm_invsqrt_pd(rsq12);
727 rinv20 = gmx_mm_invsqrt_pd(rsq20);
728 rinv21 = gmx_mm_invsqrt_pd(rsq21);
729 rinv22 = gmx_mm_invsqrt_pd(rsq22);
731 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
732 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
733 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
734 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
735 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
736 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
737 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
738 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
739 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
741 fjx0 = _mm_setzero_pd();
742 fjy0 = _mm_setzero_pd();
743 fjz0 = _mm_setzero_pd();
744 fjx1 = _mm_setzero_pd();
745 fjy1 = _mm_setzero_pd();
746 fjz1 = _mm_setzero_pd();
747 fjx2 = _mm_setzero_pd();
748 fjy2 = _mm_setzero_pd();
749 fjz2 = _mm_setzero_pd();
751 /**************************
752 * CALCULATE INTERACTIONS *
753 **************************/
755 if (gmx_mm_any_lt(rsq00,rcutoff2))
758 r00 = _mm_mul_pd(rsq00,rinv00);
760 /* Calculate table index by multiplying r with table scale and truncate to integer */
761 rt = _mm_mul_pd(r00,vftabscale);
762 vfitab = _mm_cvttpd_epi32(rt);
763 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
764 vfitab = _mm_slli_epi32(vfitab,3);
766 /* REACTION-FIELD ELECTROSTATICS */
767 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
768 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
770 /* CUBIC SPLINE TABLE DISPERSION */
771 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
772 F = _mm_setzero_pd();
773 GMX_MM_TRANSPOSE2_PD(Y,F);
774 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
775 H = _mm_setzero_pd();
776 GMX_MM_TRANSPOSE2_PD(G,H);
777 Heps = _mm_mul_pd(vfeps,H);
778 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
779 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
780 vvdw6 = _mm_mul_pd(c6_00,VV);
781 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
782 fvdw6 = _mm_mul_pd(c6_00,FF);
784 /* CUBIC SPLINE TABLE REPULSION */
785 vfitab = _mm_add_epi32(vfitab,ifour);
786 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
787 F = _mm_setzero_pd();
788 GMX_MM_TRANSPOSE2_PD(Y,F);
789 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
790 H = _mm_setzero_pd();
791 GMX_MM_TRANSPOSE2_PD(G,H);
792 Heps = _mm_mul_pd(vfeps,H);
793 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
794 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
795 vvdw12 = _mm_mul_pd(c12_00,VV);
796 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
797 fvdw12 = _mm_mul_pd(c12_00,FF);
798 vvdw = _mm_add_pd(vvdw12,vvdw6);
799 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
801 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
803 /* Update potential sum for this i atom from the interaction with this j atom. */
804 velec = _mm_and_pd(velec,cutoff_mask);
805 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
806 velecsum = _mm_add_pd(velecsum,velec);
807 vvdw = _mm_and_pd(vvdw,cutoff_mask);
808 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
809 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
811 fscal = _mm_add_pd(felec,fvdw);
813 fscal = _mm_and_pd(fscal,cutoff_mask);
815 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
817 /* Calculate temporary vectorial force */
818 tx = _mm_mul_pd(fscal,dx00);
819 ty = _mm_mul_pd(fscal,dy00);
820 tz = _mm_mul_pd(fscal,dz00);
822 /* Update vectorial force */
823 fix0 = _mm_add_pd(fix0,tx);
824 fiy0 = _mm_add_pd(fiy0,ty);
825 fiz0 = _mm_add_pd(fiz0,tz);
827 fjx0 = _mm_add_pd(fjx0,tx);
828 fjy0 = _mm_add_pd(fjy0,ty);
829 fjz0 = _mm_add_pd(fjz0,tz);
833 /**************************
834 * CALCULATE INTERACTIONS *
835 **************************/
837 if (gmx_mm_any_lt(rsq01,rcutoff2))
840 /* REACTION-FIELD ELECTROSTATICS */
841 velec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_add_pd(rinv01,_mm_mul_pd(krf,rsq01)),crf));
842 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
844 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
846 /* Update potential sum for this i atom from the interaction with this j atom. */
847 velec = _mm_and_pd(velec,cutoff_mask);
848 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
849 velecsum = _mm_add_pd(velecsum,velec);
853 fscal = _mm_and_pd(fscal,cutoff_mask);
855 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
857 /* Calculate temporary vectorial force */
858 tx = _mm_mul_pd(fscal,dx01);
859 ty = _mm_mul_pd(fscal,dy01);
860 tz = _mm_mul_pd(fscal,dz01);
862 /* Update vectorial force */
863 fix0 = _mm_add_pd(fix0,tx);
864 fiy0 = _mm_add_pd(fiy0,ty);
865 fiz0 = _mm_add_pd(fiz0,tz);
867 fjx1 = _mm_add_pd(fjx1,tx);
868 fjy1 = _mm_add_pd(fjy1,ty);
869 fjz1 = _mm_add_pd(fjz1,tz);
873 /**************************
874 * CALCULATE INTERACTIONS *
875 **************************/
877 if (gmx_mm_any_lt(rsq02,rcutoff2))
880 /* REACTION-FIELD ELECTROSTATICS */
881 velec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_add_pd(rinv02,_mm_mul_pd(krf,rsq02)),crf));
882 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
884 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
886 /* Update potential sum for this i atom from the interaction with this j atom. */
887 velec = _mm_and_pd(velec,cutoff_mask);
888 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
889 velecsum = _mm_add_pd(velecsum,velec);
893 fscal = _mm_and_pd(fscal,cutoff_mask);
895 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
897 /* Calculate temporary vectorial force */
898 tx = _mm_mul_pd(fscal,dx02);
899 ty = _mm_mul_pd(fscal,dy02);
900 tz = _mm_mul_pd(fscal,dz02);
902 /* Update vectorial force */
903 fix0 = _mm_add_pd(fix0,tx);
904 fiy0 = _mm_add_pd(fiy0,ty);
905 fiz0 = _mm_add_pd(fiz0,tz);
907 fjx2 = _mm_add_pd(fjx2,tx);
908 fjy2 = _mm_add_pd(fjy2,ty);
909 fjz2 = _mm_add_pd(fjz2,tz);
913 /**************************
914 * CALCULATE INTERACTIONS *
915 **************************/
917 if (gmx_mm_any_lt(rsq10,rcutoff2))
920 /* REACTION-FIELD ELECTROSTATICS */
921 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_add_pd(rinv10,_mm_mul_pd(krf,rsq10)),crf));
922 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
924 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
926 /* Update potential sum for this i atom from the interaction with this j atom. */
927 velec = _mm_and_pd(velec,cutoff_mask);
928 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
929 velecsum = _mm_add_pd(velecsum,velec);
933 fscal = _mm_and_pd(fscal,cutoff_mask);
935 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
937 /* Calculate temporary vectorial force */
938 tx = _mm_mul_pd(fscal,dx10);
939 ty = _mm_mul_pd(fscal,dy10);
940 tz = _mm_mul_pd(fscal,dz10);
942 /* Update vectorial force */
943 fix1 = _mm_add_pd(fix1,tx);
944 fiy1 = _mm_add_pd(fiy1,ty);
945 fiz1 = _mm_add_pd(fiz1,tz);
947 fjx0 = _mm_add_pd(fjx0,tx);
948 fjy0 = _mm_add_pd(fjy0,ty);
949 fjz0 = _mm_add_pd(fjz0,tz);
953 /**************************
954 * CALCULATE INTERACTIONS *
955 **************************/
957 if (gmx_mm_any_lt(rsq11,rcutoff2))
960 /* REACTION-FIELD ELECTROSTATICS */
961 velec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_add_pd(rinv11,_mm_mul_pd(krf,rsq11)),crf));
962 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
964 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
966 /* Update potential sum for this i atom from the interaction with this j atom. */
967 velec = _mm_and_pd(velec,cutoff_mask);
968 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
969 velecsum = _mm_add_pd(velecsum,velec);
973 fscal = _mm_and_pd(fscal,cutoff_mask);
975 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
977 /* Calculate temporary vectorial force */
978 tx = _mm_mul_pd(fscal,dx11);
979 ty = _mm_mul_pd(fscal,dy11);
980 tz = _mm_mul_pd(fscal,dz11);
982 /* Update vectorial force */
983 fix1 = _mm_add_pd(fix1,tx);
984 fiy1 = _mm_add_pd(fiy1,ty);
985 fiz1 = _mm_add_pd(fiz1,tz);
987 fjx1 = _mm_add_pd(fjx1,tx);
988 fjy1 = _mm_add_pd(fjy1,ty);
989 fjz1 = _mm_add_pd(fjz1,tz);
993 /**************************
994 * CALCULATE INTERACTIONS *
995 **************************/
997 if (gmx_mm_any_lt(rsq12,rcutoff2))
1000 /* REACTION-FIELD ELECTROSTATICS */
1001 velec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_add_pd(rinv12,_mm_mul_pd(krf,rsq12)),crf));
1002 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1004 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1006 /* Update potential sum for this i atom from the interaction with this j atom. */
1007 velec = _mm_and_pd(velec,cutoff_mask);
1008 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1009 velecsum = _mm_add_pd(velecsum,velec);
1013 fscal = _mm_and_pd(fscal,cutoff_mask);
1015 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1017 /* Calculate temporary vectorial force */
1018 tx = _mm_mul_pd(fscal,dx12);
1019 ty = _mm_mul_pd(fscal,dy12);
1020 tz = _mm_mul_pd(fscal,dz12);
1022 /* Update vectorial force */
1023 fix1 = _mm_add_pd(fix1,tx);
1024 fiy1 = _mm_add_pd(fiy1,ty);
1025 fiz1 = _mm_add_pd(fiz1,tz);
1027 fjx2 = _mm_add_pd(fjx2,tx);
1028 fjy2 = _mm_add_pd(fjy2,ty);
1029 fjz2 = _mm_add_pd(fjz2,tz);
1033 /**************************
1034 * CALCULATE INTERACTIONS *
1035 **************************/
1037 if (gmx_mm_any_lt(rsq20,rcutoff2))
1040 /* REACTION-FIELD ELECTROSTATICS */
1041 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_add_pd(rinv20,_mm_mul_pd(krf,rsq20)),crf));
1042 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1044 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1046 /* Update potential sum for this i atom from the interaction with this j atom. */
1047 velec = _mm_and_pd(velec,cutoff_mask);
1048 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1049 velecsum = _mm_add_pd(velecsum,velec);
1053 fscal = _mm_and_pd(fscal,cutoff_mask);
1055 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1057 /* Calculate temporary vectorial force */
1058 tx = _mm_mul_pd(fscal,dx20);
1059 ty = _mm_mul_pd(fscal,dy20);
1060 tz = _mm_mul_pd(fscal,dz20);
1062 /* Update vectorial force */
1063 fix2 = _mm_add_pd(fix2,tx);
1064 fiy2 = _mm_add_pd(fiy2,ty);
1065 fiz2 = _mm_add_pd(fiz2,tz);
1067 fjx0 = _mm_add_pd(fjx0,tx);
1068 fjy0 = _mm_add_pd(fjy0,ty);
1069 fjz0 = _mm_add_pd(fjz0,tz);
1073 /**************************
1074 * CALCULATE INTERACTIONS *
1075 **************************/
1077 if (gmx_mm_any_lt(rsq21,rcutoff2))
1080 /* REACTION-FIELD ELECTROSTATICS */
1081 velec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_add_pd(rinv21,_mm_mul_pd(krf,rsq21)),crf));
1082 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1084 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1086 /* Update potential sum for this i atom from the interaction with this j atom. */
1087 velec = _mm_and_pd(velec,cutoff_mask);
1088 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1089 velecsum = _mm_add_pd(velecsum,velec);
1093 fscal = _mm_and_pd(fscal,cutoff_mask);
1095 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1097 /* Calculate temporary vectorial force */
1098 tx = _mm_mul_pd(fscal,dx21);
1099 ty = _mm_mul_pd(fscal,dy21);
1100 tz = _mm_mul_pd(fscal,dz21);
1102 /* Update vectorial force */
1103 fix2 = _mm_add_pd(fix2,tx);
1104 fiy2 = _mm_add_pd(fiy2,ty);
1105 fiz2 = _mm_add_pd(fiz2,tz);
1107 fjx1 = _mm_add_pd(fjx1,tx);
1108 fjy1 = _mm_add_pd(fjy1,ty);
1109 fjz1 = _mm_add_pd(fjz1,tz);
1113 /**************************
1114 * CALCULATE INTERACTIONS *
1115 **************************/
1117 if (gmx_mm_any_lt(rsq22,rcutoff2))
1120 /* REACTION-FIELD ELECTROSTATICS */
1121 velec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_add_pd(rinv22,_mm_mul_pd(krf,rsq22)),crf));
1122 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1124 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1126 /* Update potential sum for this i atom from the interaction with this j atom. */
1127 velec = _mm_and_pd(velec,cutoff_mask);
1128 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
1129 velecsum = _mm_add_pd(velecsum,velec);
1133 fscal = _mm_and_pd(fscal,cutoff_mask);
1135 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1137 /* Calculate temporary vectorial force */
1138 tx = _mm_mul_pd(fscal,dx22);
1139 ty = _mm_mul_pd(fscal,dy22);
1140 tz = _mm_mul_pd(fscal,dz22);
1142 /* Update vectorial force */
1143 fix2 = _mm_add_pd(fix2,tx);
1144 fiy2 = _mm_add_pd(fiy2,ty);
1145 fiz2 = _mm_add_pd(fiz2,tz);
1147 fjx2 = _mm_add_pd(fjx2,tx);
1148 fjy2 = _mm_add_pd(fjy2,ty);
1149 fjz2 = _mm_add_pd(fjz2,tz);
1153 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1155 /* Inner loop uses 360 flops */
1158 /* End of innermost loop */
1160 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1161 f+i_coord_offset,fshift+i_shift_offset);
1164 /* Update potential energies */
1165 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
1166 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
1168 /* Increment number of inner iterations */
1169 inneriter += j_index_end - j_index_start;
1171 /* Outer loop uses 20 flops */
1174 /* Increment number of outer iterations */
1177 /* Update outer/inner flops */
1179 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_VF,outeriter*20 + inneriter*360);
1182 * Gromacs nonbonded kernel: nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_double
1183 * Electrostatics interaction: ReactionField
1184 * VdW interaction: CubicSplineTable
1185 * Geometry: Water3-Water3
1186 * Calculate force/pot: Force
1189 nb_kernel_ElecRFCut_VdwCSTab_GeomW3W3_F_sse2_double
1190 (t_nblist * gmx_restrict nlist,
1191 rvec * gmx_restrict xx,
1192 rvec * gmx_restrict ff,
1193 t_forcerec * gmx_restrict fr,
1194 t_mdatoms * gmx_restrict mdatoms,
1195 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1196 t_nrnb * gmx_restrict nrnb)
1198 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1199 * just 0 for non-waters.
1200 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
1201 * jnr indices corresponding to data put in the four positions in the SIMD register.
1203 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1204 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1206 int j_coord_offsetA,j_coord_offsetB;
1207 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1208 real rcutoff_scalar;
1209 real *shiftvec,*fshift,*x,*f;
1210 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1212 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1214 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1216 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1217 int vdwjidx0A,vdwjidx0B;
1218 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1219 int vdwjidx1A,vdwjidx1B;
1220 __m128d jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1221 int vdwjidx2A,vdwjidx2B;
1222 __m128d jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1223 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1224 __m128d dx01,dy01,dz01,rsq01,rinv01,rinvsq01,r01,qq01,c6_01,c12_01;
1225 __m128d dx02,dy02,dz02,rsq02,rinv02,rinvsq02,r02,qq02,c6_02,c12_02;
1226 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
1227 __m128d dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1228 __m128d dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1229 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
1230 __m128d dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1231 __m128d dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1232 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
1235 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1238 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
1239 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
1241 __m128i ifour = _mm_set1_epi32(4);
1242 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1244 __m128d dummy_mask,cutoff_mask;
1245 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
1246 __m128d one = _mm_set1_pd(1.0);
1247 __m128d two = _mm_set1_pd(2.0);
1253 jindex = nlist->jindex;
1255 shiftidx = nlist->shift;
1257 shiftvec = fr->shift_vec[0];
1258 fshift = fr->fshift[0];
1259 facel = _mm_set1_pd(fr->epsfac);
1260 charge = mdatoms->chargeA;
1261 krf = _mm_set1_pd(fr->ic->k_rf);
1262 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
1263 crf = _mm_set1_pd(fr->ic->c_rf);
1264 nvdwtype = fr->ntype;
1265 vdwparam = fr->nbfp;
1266 vdwtype = mdatoms->typeA;
1268 vftab = kernel_data->table_vdw->data;
1269 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
1271 /* Setup water-specific parameters */
1272 inr = nlist->iinr[0];
1273 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
1274 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
1275 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
1276 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1278 jq0 = _mm_set1_pd(charge[inr+0]);
1279 jq1 = _mm_set1_pd(charge[inr+1]);
1280 jq2 = _mm_set1_pd(charge[inr+2]);
1281 vdwjidx0A = 2*vdwtype[inr+0];
1282 qq00 = _mm_mul_pd(iq0,jq0);
1283 c6_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A]);
1284 c12_00 = _mm_set1_pd(vdwparam[vdwioffset0+vdwjidx0A+1]);
1285 qq01 = _mm_mul_pd(iq0,jq1);
1286 qq02 = _mm_mul_pd(iq0,jq2);
1287 qq10 = _mm_mul_pd(iq1,jq0);
1288 qq11 = _mm_mul_pd(iq1,jq1);
1289 qq12 = _mm_mul_pd(iq1,jq2);
1290 qq20 = _mm_mul_pd(iq2,jq0);
1291 qq21 = _mm_mul_pd(iq2,jq1);
1292 qq22 = _mm_mul_pd(iq2,jq2);
1294 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
1295 rcutoff_scalar = fr->rcoulomb;
1296 rcutoff = _mm_set1_pd(rcutoff_scalar);
1297 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
1299 /* Avoid stupid compiler warnings */
1301 j_coord_offsetA = 0;
1302 j_coord_offsetB = 0;
1307 /* Start outer loop over neighborlists */
1308 for(iidx=0; iidx<nri; iidx++)
1310 /* Load shift vector for this list */
1311 i_shift_offset = DIM*shiftidx[iidx];
1313 /* Load limits for loop over neighbors */
1314 j_index_start = jindex[iidx];
1315 j_index_end = jindex[iidx+1];
1317 /* Get outer coordinate index */
1319 i_coord_offset = DIM*inr;
1321 /* Load i particle coords and add shift vector */
1322 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
1323 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
1325 fix0 = _mm_setzero_pd();
1326 fiy0 = _mm_setzero_pd();
1327 fiz0 = _mm_setzero_pd();
1328 fix1 = _mm_setzero_pd();
1329 fiy1 = _mm_setzero_pd();
1330 fiz1 = _mm_setzero_pd();
1331 fix2 = _mm_setzero_pd();
1332 fiy2 = _mm_setzero_pd();
1333 fiz2 = _mm_setzero_pd();
1335 /* Start inner kernel loop */
1336 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
1339 /* Get j neighbor index, and coordinate index */
1341 jnrB = jjnr[jidx+1];
1342 j_coord_offsetA = DIM*jnrA;
1343 j_coord_offsetB = DIM*jnrB;
1345 /* load j atom coordinates */
1346 gmx_mm_load_3rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
1347 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1349 /* Calculate displacement vector */
1350 dx00 = _mm_sub_pd(ix0,jx0);
1351 dy00 = _mm_sub_pd(iy0,jy0);
1352 dz00 = _mm_sub_pd(iz0,jz0);
1353 dx01 = _mm_sub_pd(ix0,jx1);
1354 dy01 = _mm_sub_pd(iy0,jy1);
1355 dz01 = _mm_sub_pd(iz0,jz1);
1356 dx02 = _mm_sub_pd(ix0,jx2);
1357 dy02 = _mm_sub_pd(iy0,jy2);
1358 dz02 = _mm_sub_pd(iz0,jz2);
1359 dx10 = _mm_sub_pd(ix1,jx0);
1360 dy10 = _mm_sub_pd(iy1,jy0);
1361 dz10 = _mm_sub_pd(iz1,jz0);
1362 dx11 = _mm_sub_pd(ix1,jx1);
1363 dy11 = _mm_sub_pd(iy1,jy1);
1364 dz11 = _mm_sub_pd(iz1,jz1);
1365 dx12 = _mm_sub_pd(ix1,jx2);
1366 dy12 = _mm_sub_pd(iy1,jy2);
1367 dz12 = _mm_sub_pd(iz1,jz2);
1368 dx20 = _mm_sub_pd(ix2,jx0);
1369 dy20 = _mm_sub_pd(iy2,jy0);
1370 dz20 = _mm_sub_pd(iz2,jz0);
1371 dx21 = _mm_sub_pd(ix2,jx1);
1372 dy21 = _mm_sub_pd(iy2,jy1);
1373 dz21 = _mm_sub_pd(iz2,jz1);
1374 dx22 = _mm_sub_pd(ix2,jx2);
1375 dy22 = _mm_sub_pd(iy2,jy2);
1376 dz22 = _mm_sub_pd(iz2,jz2);
1378 /* Calculate squared distance and things based on it */
1379 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1380 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1381 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1382 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1383 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1384 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1385 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1386 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1387 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1389 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1390 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1391 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1392 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1393 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1394 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1395 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1396 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1397 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1399 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1400 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1401 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1402 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1403 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1404 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1405 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1406 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1407 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1409 fjx0 = _mm_setzero_pd();
1410 fjy0 = _mm_setzero_pd();
1411 fjz0 = _mm_setzero_pd();
1412 fjx1 = _mm_setzero_pd();
1413 fjy1 = _mm_setzero_pd();
1414 fjz1 = _mm_setzero_pd();
1415 fjx2 = _mm_setzero_pd();
1416 fjy2 = _mm_setzero_pd();
1417 fjz2 = _mm_setzero_pd();
1419 /**************************
1420 * CALCULATE INTERACTIONS *
1421 **************************/
1423 if (gmx_mm_any_lt(rsq00,rcutoff2))
1426 r00 = _mm_mul_pd(rsq00,rinv00);
1428 /* Calculate table index by multiplying r with table scale and truncate to integer */
1429 rt = _mm_mul_pd(r00,vftabscale);
1430 vfitab = _mm_cvttpd_epi32(rt);
1431 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1432 vfitab = _mm_slli_epi32(vfitab,3);
1434 /* REACTION-FIELD ELECTROSTATICS */
1435 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1437 /* CUBIC SPLINE TABLE DISPERSION */
1438 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1439 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1440 GMX_MM_TRANSPOSE2_PD(Y,F);
1441 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1442 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1443 GMX_MM_TRANSPOSE2_PD(G,H);
1444 Heps = _mm_mul_pd(vfeps,H);
1445 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1446 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1447 fvdw6 = _mm_mul_pd(c6_00,FF);
1449 /* CUBIC SPLINE TABLE REPULSION */
1450 vfitab = _mm_add_epi32(vfitab,ifour);
1451 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1452 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
1453 GMX_MM_TRANSPOSE2_PD(Y,F);
1454 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1455 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
1456 GMX_MM_TRANSPOSE2_PD(G,H);
1457 Heps = _mm_mul_pd(vfeps,H);
1458 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1459 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1460 fvdw12 = _mm_mul_pd(c12_00,FF);
1461 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1463 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1465 fscal = _mm_add_pd(felec,fvdw);
1467 fscal = _mm_and_pd(fscal,cutoff_mask);
1469 /* Calculate temporary vectorial force */
1470 tx = _mm_mul_pd(fscal,dx00);
1471 ty = _mm_mul_pd(fscal,dy00);
1472 tz = _mm_mul_pd(fscal,dz00);
1474 /* Update vectorial force */
1475 fix0 = _mm_add_pd(fix0,tx);
1476 fiy0 = _mm_add_pd(fiy0,ty);
1477 fiz0 = _mm_add_pd(fiz0,tz);
1479 fjx0 = _mm_add_pd(fjx0,tx);
1480 fjy0 = _mm_add_pd(fjy0,ty);
1481 fjz0 = _mm_add_pd(fjz0,tz);
1485 /**************************
1486 * CALCULATE INTERACTIONS *
1487 **************************/
1489 if (gmx_mm_any_lt(rsq01,rcutoff2))
1492 /* REACTION-FIELD ELECTROSTATICS */
1493 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1495 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1499 fscal = _mm_and_pd(fscal,cutoff_mask);
1501 /* Calculate temporary vectorial force */
1502 tx = _mm_mul_pd(fscal,dx01);
1503 ty = _mm_mul_pd(fscal,dy01);
1504 tz = _mm_mul_pd(fscal,dz01);
1506 /* Update vectorial force */
1507 fix0 = _mm_add_pd(fix0,tx);
1508 fiy0 = _mm_add_pd(fiy0,ty);
1509 fiz0 = _mm_add_pd(fiz0,tz);
1511 fjx1 = _mm_add_pd(fjx1,tx);
1512 fjy1 = _mm_add_pd(fjy1,ty);
1513 fjz1 = _mm_add_pd(fjz1,tz);
1517 /**************************
1518 * CALCULATE INTERACTIONS *
1519 **************************/
1521 if (gmx_mm_any_lt(rsq02,rcutoff2))
1524 /* REACTION-FIELD ELECTROSTATICS */
1525 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1527 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1531 fscal = _mm_and_pd(fscal,cutoff_mask);
1533 /* Calculate temporary vectorial force */
1534 tx = _mm_mul_pd(fscal,dx02);
1535 ty = _mm_mul_pd(fscal,dy02);
1536 tz = _mm_mul_pd(fscal,dz02);
1538 /* Update vectorial force */
1539 fix0 = _mm_add_pd(fix0,tx);
1540 fiy0 = _mm_add_pd(fiy0,ty);
1541 fiz0 = _mm_add_pd(fiz0,tz);
1543 fjx2 = _mm_add_pd(fjx2,tx);
1544 fjy2 = _mm_add_pd(fjy2,ty);
1545 fjz2 = _mm_add_pd(fjz2,tz);
1549 /**************************
1550 * CALCULATE INTERACTIONS *
1551 **************************/
1553 if (gmx_mm_any_lt(rsq10,rcutoff2))
1556 /* REACTION-FIELD ELECTROSTATICS */
1557 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1559 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1563 fscal = _mm_and_pd(fscal,cutoff_mask);
1565 /* Calculate temporary vectorial force */
1566 tx = _mm_mul_pd(fscal,dx10);
1567 ty = _mm_mul_pd(fscal,dy10);
1568 tz = _mm_mul_pd(fscal,dz10);
1570 /* Update vectorial force */
1571 fix1 = _mm_add_pd(fix1,tx);
1572 fiy1 = _mm_add_pd(fiy1,ty);
1573 fiz1 = _mm_add_pd(fiz1,tz);
1575 fjx0 = _mm_add_pd(fjx0,tx);
1576 fjy0 = _mm_add_pd(fjy0,ty);
1577 fjz0 = _mm_add_pd(fjz0,tz);
1581 /**************************
1582 * CALCULATE INTERACTIONS *
1583 **************************/
1585 if (gmx_mm_any_lt(rsq11,rcutoff2))
1588 /* REACTION-FIELD ELECTROSTATICS */
1589 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
1591 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
1595 fscal = _mm_and_pd(fscal,cutoff_mask);
1597 /* Calculate temporary vectorial force */
1598 tx = _mm_mul_pd(fscal,dx11);
1599 ty = _mm_mul_pd(fscal,dy11);
1600 tz = _mm_mul_pd(fscal,dz11);
1602 /* Update vectorial force */
1603 fix1 = _mm_add_pd(fix1,tx);
1604 fiy1 = _mm_add_pd(fiy1,ty);
1605 fiz1 = _mm_add_pd(fiz1,tz);
1607 fjx1 = _mm_add_pd(fjx1,tx);
1608 fjy1 = _mm_add_pd(fjy1,ty);
1609 fjz1 = _mm_add_pd(fjz1,tz);
1613 /**************************
1614 * CALCULATE INTERACTIONS *
1615 **************************/
1617 if (gmx_mm_any_lt(rsq12,rcutoff2))
1620 /* REACTION-FIELD ELECTROSTATICS */
1621 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
1623 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
1627 fscal = _mm_and_pd(fscal,cutoff_mask);
1629 /* Calculate temporary vectorial force */
1630 tx = _mm_mul_pd(fscal,dx12);
1631 ty = _mm_mul_pd(fscal,dy12);
1632 tz = _mm_mul_pd(fscal,dz12);
1634 /* Update vectorial force */
1635 fix1 = _mm_add_pd(fix1,tx);
1636 fiy1 = _mm_add_pd(fiy1,ty);
1637 fiz1 = _mm_add_pd(fiz1,tz);
1639 fjx2 = _mm_add_pd(fjx2,tx);
1640 fjy2 = _mm_add_pd(fjy2,ty);
1641 fjz2 = _mm_add_pd(fjz2,tz);
1645 /**************************
1646 * CALCULATE INTERACTIONS *
1647 **************************/
1649 if (gmx_mm_any_lt(rsq20,rcutoff2))
1652 /* REACTION-FIELD ELECTROSTATICS */
1653 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
1655 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1659 fscal = _mm_and_pd(fscal,cutoff_mask);
1661 /* Calculate temporary vectorial force */
1662 tx = _mm_mul_pd(fscal,dx20);
1663 ty = _mm_mul_pd(fscal,dy20);
1664 tz = _mm_mul_pd(fscal,dz20);
1666 /* Update vectorial force */
1667 fix2 = _mm_add_pd(fix2,tx);
1668 fiy2 = _mm_add_pd(fiy2,ty);
1669 fiz2 = _mm_add_pd(fiz2,tz);
1671 fjx0 = _mm_add_pd(fjx0,tx);
1672 fjy0 = _mm_add_pd(fjy0,ty);
1673 fjz0 = _mm_add_pd(fjz0,tz);
1677 /**************************
1678 * CALCULATE INTERACTIONS *
1679 **************************/
1681 if (gmx_mm_any_lt(rsq21,rcutoff2))
1684 /* REACTION-FIELD ELECTROSTATICS */
1685 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
1687 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
1691 fscal = _mm_and_pd(fscal,cutoff_mask);
1693 /* Calculate temporary vectorial force */
1694 tx = _mm_mul_pd(fscal,dx21);
1695 ty = _mm_mul_pd(fscal,dy21);
1696 tz = _mm_mul_pd(fscal,dz21);
1698 /* Update vectorial force */
1699 fix2 = _mm_add_pd(fix2,tx);
1700 fiy2 = _mm_add_pd(fiy2,ty);
1701 fiz2 = _mm_add_pd(fiz2,tz);
1703 fjx1 = _mm_add_pd(fjx1,tx);
1704 fjy1 = _mm_add_pd(fjy1,ty);
1705 fjz1 = _mm_add_pd(fjz1,tz);
1709 /**************************
1710 * CALCULATE INTERACTIONS *
1711 **************************/
1713 if (gmx_mm_any_lt(rsq22,rcutoff2))
1716 /* REACTION-FIELD ELECTROSTATICS */
1717 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
1719 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
1723 fscal = _mm_and_pd(fscal,cutoff_mask);
1725 /* Calculate temporary vectorial force */
1726 tx = _mm_mul_pd(fscal,dx22);
1727 ty = _mm_mul_pd(fscal,dy22);
1728 tz = _mm_mul_pd(fscal,dz22);
1730 /* Update vectorial force */
1731 fix2 = _mm_add_pd(fix2,tx);
1732 fiy2 = _mm_add_pd(fiy2,ty);
1733 fiz2 = _mm_add_pd(fiz2,tz);
1735 fjx2 = _mm_add_pd(fjx2,tx);
1736 fjy2 = _mm_add_pd(fjy2,ty);
1737 fjz2 = _mm_add_pd(fjz2,tz);
1741 gmx_mm_decrement_3rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
1743 /* Inner loop uses 297 flops */
1746 if(jidx<j_index_end)
1750 j_coord_offsetA = DIM*jnrA;
1752 /* load j atom coordinates */
1753 gmx_mm_load_3rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1754 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,&jy2,&jz2);
1756 /* Calculate displacement vector */
1757 dx00 = _mm_sub_pd(ix0,jx0);
1758 dy00 = _mm_sub_pd(iy0,jy0);
1759 dz00 = _mm_sub_pd(iz0,jz0);
1760 dx01 = _mm_sub_pd(ix0,jx1);
1761 dy01 = _mm_sub_pd(iy0,jy1);
1762 dz01 = _mm_sub_pd(iz0,jz1);
1763 dx02 = _mm_sub_pd(ix0,jx2);
1764 dy02 = _mm_sub_pd(iy0,jy2);
1765 dz02 = _mm_sub_pd(iz0,jz2);
1766 dx10 = _mm_sub_pd(ix1,jx0);
1767 dy10 = _mm_sub_pd(iy1,jy0);
1768 dz10 = _mm_sub_pd(iz1,jz0);
1769 dx11 = _mm_sub_pd(ix1,jx1);
1770 dy11 = _mm_sub_pd(iy1,jy1);
1771 dz11 = _mm_sub_pd(iz1,jz1);
1772 dx12 = _mm_sub_pd(ix1,jx2);
1773 dy12 = _mm_sub_pd(iy1,jy2);
1774 dz12 = _mm_sub_pd(iz1,jz2);
1775 dx20 = _mm_sub_pd(ix2,jx0);
1776 dy20 = _mm_sub_pd(iy2,jy0);
1777 dz20 = _mm_sub_pd(iz2,jz0);
1778 dx21 = _mm_sub_pd(ix2,jx1);
1779 dy21 = _mm_sub_pd(iy2,jy1);
1780 dz21 = _mm_sub_pd(iz2,jz1);
1781 dx22 = _mm_sub_pd(ix2,jx2);
1782 dy22 = _mm_sub_pd(iy2,jy2);
1783 dz22 = _mm_sub_pd(iz2,jz2);
1785 /* Calculate squared distance and things based on it */
1786 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1787 rsq01 = gmx_mm_calc_rsq_pd(dx01,dy01,dz01);
1788 rsq02 = gmx_mm_calc_rsq_pd(dx02,dy02,dz02);
1789 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1790 rsq11 = gmx_mm_calc_rsq_pd(dx11,dy11,dz11);
1791 rsq12 = gmx_mm_calc_rsq_pd(dx12,dy12,dz12);
1792 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1793 rsq21 = gmx_mm_calc_rsq_pd(dx21,dy21,dz21);
1794 rsq22 = gmx_mm_calc_rsq_pd(dx22,dy22,dz22);
1796 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1797 rinv01 = gmx_mm_invsqrt_pd(rsq01);
1798 rinv02 = gmx_mm_invsqrt_pd(rsq02);
1799 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1800 rinv11 = gmx_mm_invsqrt_pd(rsq11);
1801 rinv12 = gmx_mm_invsqrt_pd(rsq12);
1802 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1803 rinv21 = gmx_mm_invsqrt_pd(rsq21);
1804 rinv22 = gmx_mm_invsqrt_pd(rsq22);
1806 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1807 rinvsq01 = _mm_mul_pd(rinv01,rinv01);
1808 rinvsq02 = _mm_mul_pd(rinv02,rinv02);
1809 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1810 rinvsq11 = _mm_mul_pd(rinv11,rinv11);
1811 rinvsq12 = _mm_mul_pd(rinv12,rinv12);
1812 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1813 rinvsq21 = _mm_mul_pd(rinv21,rinv21);
1814 rinvsq22 = _mm_mul_pd(rinv22,rinv22);
1816 fjx0 = _mm_setzero_pd();
1817 fjy0 = _mm_setzero_pd();
1818 fjz0 = _mm_setzero_pd();
1819 fjx1 = _mm_setzero_pd();
1820 fjy1 = _mm_setzero_pd();
1821 fjz1 = _mm_setzero_pd();
1822 fjx2 = _mm_setzero_pd();
1823 fjy2 = _mm_setzero_pd();
1824 fjz2 = _mm_setzero_pd();
1826 /**************************
1827 * CALCULATE INTERACTIONS *
1828 **************************/
1830 if (gmx_mm_any_lt(rsq00,rcutoff2))
1833 r00 = _mm_mul_pd(rsq00,rinv00);
1835 /* Calculate table index by multiplying r with table scale and truncate to integer */
1836 rt = _mm_mul_pd(r00,vftabscale);
1837 vfitab = _mm_cvttpd_epi32(rt);
1838 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
1839 vfitab = _mm_slli_epi32(vfitab,3);
1841 /* REACTION-FIELD ELECTROSTATICS */
1842 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
1844 /* CUBIC SPLINE TABLE DISPERSION */
1845 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1846 F = _mm_setzero_pd();
1847 GMX_MM_TRANSPOSE2_PD(Y,F);
1848 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1849 H = _mm_setzero_pd();
1850 GMX_MM_TRANSPOSE2_PD(G,H);
1851 Heps = _mm_mul_pd(vfeps,H);
1852 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1853 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1854 fvdw6 = _mm_mul_pd(c6_00,FF);
1856 /* CUBIC SPLINE TABLE REPULSION */
1857 vfitab = _mm_add_epi32(vfitab,ifour);
1858 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
1859 F = _mm_setzero_pd();
1860 GMX_MM_TRANSPOSE2_PD(Y,F);
1861 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
1862 H = _mm_setzero_pd();
1863 GMX_MM_TRANSPOSE2_PD(G,H);
1864 Heps = _mm_mul_pd(vfeps,H);
1865 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
1866 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
1867 fvdw12 = _mm_mul_pd(c12_00,FF);
1868 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
1870 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1872 fscal = _mm_add_pd(felec,fvdw);
1874 fscal = _mm_and_pd(fscal,cutoff_mask);
1876 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1878 /* Calculate temporary vectorial force */
1879 tx = _mm_mul_pd(fscal,dx00);
1880 ty = _mm_mul_pd(fscal,dy00);
1881 tz = _mm_mul_pd(fscal,dz00);
1883 /* Update vectorial force */
1884 fix0 = _mm_add_pd(fix0,tx);
1885 fiy0 = _mm_add_pd(fiy0,ty);
1886 fiz0 = _mm_add_pd(fiz0,tz);
1888 fjx0 = _mm_add_pd(fjx0,tx);
1889 fjy0 = _mm_add_pd(fjy0,ty);
1890 fjz0 = _mm_add_pd(fjz0,tz);
1894 /**************************
1895 * CALCULATE INTERACTIONS *
1896 **************************/
1898 if (gmx_mm_any_lt(rsq01,rcutoff2))
1901 /* REACTION-FIELD ELECTROSTATICS */
1902 felec = _mm_mul_pd(qq01,_mm_sub_pd(_mm_mul_pd(rinv01,rinvsq01),krf2));
1904 cutoff_mask = _mm_cmplt_pd(rsq01,rcutoff2);
1908 fscal = _mm_and_pd(fscal,cutoff_mask);
1910 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1912 /* Calculate temporary vectorial force */
1913 tx = _mm_mul_pd(fscal,dx01);
1914 ty = _mm_mul_pd(fscal,dy01);
1915 tz = _mm_mul_pd(fscal,dz01);
1917 /* Update vectorial force */
1918 fix0 = _mm_add_pd(fix0,tx);
1919 fiy0 = _mm_add_pd(fiy0,ty);
1920 fiz0 = _mm_add_pd(fiz0,tz);
1922 fjx1 = _mm_add_pd(fjx1,tx);
1923 fjy1 = _mm_add_pd(fjy1,ty);
1924 fjz1 = _mm_add_pd(fjz1,tz);
1928 /**************************
1929 * CALCULATE INTERACTIONS *
1930 **************************/
1932 if (gmx_mm_any_lt(rsq02,rcutoff2))
1935 /* REACTION-FIELD ELECTROSTATICS */
1936 felec = _mm_mul_pd(qq02,_mm_sub_pd(_mm_mul_pd(rinv02,rinvsq02),krf2));
1938 cutoff_mask = _mm_cmplt_pd(rsq02,rcutoff2);
1942 fscal = _mm_and_pd(fscal,cutoff_mask);
1944 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1946 /* Calculate temporary vectorial force */
1947 tx = _mm_mul_pd(fscal,dx02);
1948 ty = _mm_mul_pd(fscal,dy02);
1949 tz = _mm_mul_pd(fscal,dz02);
1951 /* Update vectorial force */
1952 fix0 = _mm_add_pd(fix0,tx);
1953 fiy0 = _mm_add_pd(fiy0,ty);
1954 fiz0 = _mm_add_pd(fiz0,tz);
1956 fjx2 = _mm_add_pd(fjx2,tx);
1957 fjy2 = _mm_add_pd(fjy2,ty);
1958 fjz2 = _mm_add_pd(fjz2,tz);
1962 /**************************
1963 * CALCULATE INTERACTIONS *
1964 **************************/
1966 if (gmx_mm_any_lt(rsq10,rcutoff2))
1969 /* REACTION-FIELD ELECTROSTATICS */
1970 felec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_mul_pd(rinv10,rinvsq10),krf2));
1972 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1976 fscal = _mm_and_pd(fscal,cutoff_mask);
1978 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1980 /* Calculate temporary vectorial force */
1981 tx = _mm_mul_pd(fscal,dx10);
1982 ty = _mm_mul_pd(fscal,dy10);
1983 tz = _mm_mul_pd(fscal,dz10);
1985 /* Update vectorial force */
1986 fix1 = _mm_add_pd(fix1,tx);
1987 fiy1 = _mm_add_pd(fiy1,ty);
1988 fiz1 = _mm_add_pd(fiz1,tz);
1990 fjx0 = _mm_add_pd(fjx0,tx);
1991 fjy0 = _mm_add_pd(fjy0,ty);
1992 fjz0 = _mm_add_pd(fjz0,tz);
1996 /**************************
1997 * CALCULATE INTERACTIONS *
1998 **************************/
2000 if (gmx_mm_any_lt(rsq11,rcutoff2))
2003 /* REACTION-FIELD ELECTROSTATICS */
2004 felec = _mm_mul_pd(qq11,_mm_sub_pd(_mm_mul_pd(rinv11,rinvsq11),krf2));
2006 cutoff_mask = _mm_cmplt_pd(rsq11,rcutoff2);
2010 fscal = _mm_and_pd(fscal,cutoff_mask);
2012 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2014 /* Calculate temporary vectorial force */
2015 tx = _mm_mul_pd(fscal,dx11);
2016 ty = _mm_mul_pd(fscal,dy11);
2017 tz = _mm_mul_pd(fscal,dz11);
2019 /* Update vectorial force */
2020 fix1 = _mm_add_pd(fix1,tx);
2021 fiy1 = _mm_add_pd(fiy1,ty);
2022 fiz1 = _mm_add_pd(fiz1,tz);
2024 fjx1 = _mm_add_pd(fjx1,tx);
2025 fjy1 = _mm_add_pd(fjy1,ty);
2026 fjz1 = _mm_add_pd(fjz1,tz);
2030 /**************************
2031 * CALCULATE INTERACTIONS *
2032 **************************/
2034 if (gmx_mm_any_lt(rsq12,rcutoff2))
2037 /* REACTION-FIELD ELECTROSTATICS */
2038 felec = _mm_mul_pd(qq12,_mm_sub_pd(_mm_mul_pd(rinv12,rinvsq12),krf2));
2040 cutoff_mask = _mm_cmplt_pd(rsq12,rcutoff2);
2044 fscal = _mm_and_pd(fscal,cutoff_mask);
2046 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2048 /* Calculate temporary vectorial force */
2049 tx = _mm_mul_pd(fscal,dx12);
2050 ty = _mm_mul_pd(fscal,dy12);
2051 tz = _mm_mul_pd(fscal,dz12);
2053 /* Update vectorial force */
2054 fix1 = _mm_add_pd(fix1,tx);
2055 fiy1 = _mm_add_pd(fiy1,ty);
2056 fiz1 = _mm_add_pd(fiz1,tz);
2058 fjx2 = _mm_add_pd(fjx2,tx);
2059 fjy2 = _mm_add_pd(fjy2,ty);
2060 fjz2 = _mm_add_pd(fjz2,tz);
2064 /**************************
2065 * CALCULATE INTERACTIONS *
2066 **************************/
2068 if (gmx_mm_any_lt(rsq20,rcutoff2))
2071 /* REACTION-FIELD ELECTROSTATICS */
2072 felec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_mul_pd(rinv20,rinvsq20),krf2));
2074 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
2078 fscal = _mm_and_pd(fscal,cutoff_mask);
2080 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2082 /* Calculate temporary vectorial force */
2083 tx = _mm_mul_pd(fscal,dx20);
2084 ty = _mm_mul_pd(fscal,dy20);
2085 tz = _mm_mul_pd(fscal,dz20);
2087 /* Update vectorial force */
2088 fix2 = _mm_add_pd(fix2,tx);
2089 fiy2 = _mm_add_pd(fiy2,ty);
2090 fiz2 = _mm_add_pd(fiz2,tz);
2092 fjx0 = _mm_add_pd(fjx0,tx);
2093 fjy0 = _mm_add_pd(fjy0,ty);
2094 fjz0 = _mm_add_pd(fjz0,tz);
2098 /**************************
2099 * CALCULATE INTERACTIONS *
2100 **************************/
2102 if (gmx_mm_any_lt(rsq21,rcutoff2))
2105 /* REACTION-FIELD ELECTROSTATICS */
2106 felec = _mm_mul_pd(qq21,_mm_sub_pd(_mm_mul_pd(rinv21,rinvsq21),krf2));
2108 cutoff_mask = _mm_cmplt_pd(rsq21,rcutoff2);
2112 fscal = _mm_and_pd(fscal,cutoff_mask);
2114 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2116 /* Calculate temporary vectorial force */
2117 tx = _mm_mul_pd(fscal,dx21);
2118 ty = _mm_mul_pd(fscal,dy21);
2119 tz = _mm_mul_pd(fscal,dz21);
2121 /* Update vectorial force */
2122 fix2 = _mm_add_pd(fix2,tx);
2123 fiy2 = _mm_add_pd(fiy2,ty);
2124 fiz2 = _mm_add_pd(fiz2,tz);
2126 fjx1 = _mm_add_pd(fjx1,tx);
2127 fjy1 = _mm_add_pd(fjy1,ty);
2128 fjz1 = _mm_add_pd(fjz1,tz);
2132 /**************************
2133 * CALCULATE INTERACTIONS *
2134 **************************/
2136 if (gmx_mm_any_lt(rsq22,rcutoff2))
2139 /* REACTION-FIELD ELECTROSTATICS */
2140 felec = _mm_mul_pd(qq22,_mm_sub_pd(_mm_mul_pd(rinv22,rinvsq22),krf2));
2142 cutoff_mask = _mm_cmplt_pd(rsq22,rcutoff2);
2146 fscal = _mm_and_pd(fscal,cutoff_mask);
2148 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
2150 /* Calculate temporary vectorial force */
2151 tx = _mm_mul_pd(fscal,dx22);
2152 ty = _mm_mul_pd(fscal,dy22);
2153 tz = _mm_mul_pd(fscal,dz22);
2155 /* Update vectorial force */
2156 fix2 = _mm_add_pd(fix2,tx);
2157 fiy2 = _mm_add_pd(fiy2,ty);
2158 fiz2 = _mm_add_pd(fiz2,tz);
2160 fjx2 = _mm_add_pd(fjx2,tx);
2161 fjy2 = _mm_add_pd(fjy2,ty);
2162 fjz2 = _mm_add_pd(fjz2,tz);
2166 gmx_mm_decrement_3rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,fjx2,fjy2,fjz2);
2168 /* Inner loop uses 297 flops */
2171 /* End of innermost loop */
2173 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
2174 f+i_coord_offset,fshift+i_shift_offset);
2176 /* Increment number of inner iterations */
2177 inneriter += j_index_end - j_index_start;
2179 /* Outer loop uses 18 flops */
2182 /* Increment number of outer iterations */
2185 /* Update outer/inner flops */
2187 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3W3_F,outeriter*18 + inneriter*297);