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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomW4P1_VF_sse2_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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
93 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
94 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
95 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
96 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
99 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
102 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
103 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
105 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
107 __m128d dummy_mask,cutoff_mask;
108 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
109 __m128d one = _mm_set1_pd(1.0);
110 __m128d two = _mm_set1_pd(2.0);
116 jindex = nlist->jindex;
118 shiftidx = nlist->shift;
120 shiftvec = fr->shift_vec[0];
121 fshift = fr->fshift[0];
122 facel = _mm_set1_pd(fr->epsfac);
123 charge = mdatoms->chargeA;
124 nvdwtype = fr->ntype;
126 vdwtype = mdatoms->typeA;
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* Setup water-specific parameters */
134 inr = nlist->iinr[0];
135 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
136 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
137 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
138 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
140 /* Avoid stupid compiler warnings */
148 /* Start outer loop over neighborlists */
149 for(iidx=0; iidx<nri; iidx++)
151 /* Load shift vector for this list */
152 i_shift_offset = DIM*shiftidx[iidx];
154 /* Load limits for loop over neighbors */
155 j_index_start = jindex[iidx];
156 j_index_end = jindex[iidx+1];
158 /* Get outer coordinate index */
160 i_coord_offset = DIM*inr;
162 /* Load i particle coords and add shift vector */
163 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
164 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
166 fix0 = _mm_setzero_pd();
167 fiy0 = _mm_setzero_pd();
168 fiz0 = _mm_setzero_pd();
169 fix1 = _mm_setzero_pd();
170 fiy1 = _mm_setzero_pd();
171 fiz1 = _mm_setzero_pd();
172 fix2 = _mm_setzero_pd();
173 fiy2 = _mm_setzero_pd();
174 fiz2 = _mm_setzero_pd();
175 fix3 = _mm_setzero_pd();
176 fiy3 = _mm_setzero_pd();
177 fiz3 = _mm_setzero_pd();
179 /* Reset potential sums */
180 velecsum = _mm_setzero_pd();
181 vvdwsum = _mm_setzero_pd();
183 /* Start inner kernel loop */
184 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
187 /* Get j neighbor index, and coordinate index */
190 j_coord_offsetA = DIM*jnrA;
191 j_coord_offsetB = DIM*jnrB;
193 /* load j atom coordinates */
194 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
197 /* Calculate displacement vector */
198 dx00 = _mm_sub_pd(ix0,jx0);
199 dy00 = _mm_sub_pd(iy0,jy0);
200 dz00 = _mm_sub_pd(iz0,jz0);
201 dx10 = _mm_sub_pd(ix1,jx0);
202 dy10 = _mm_sub_pd(iy1,jy0);
203 dz10 = _mm_sub_pd(iz1,jz0);
204 dx20 = _mm_sub_pd(ix2,jx0);
205 dy20 = _mm_sub_pd(iy2,jy0);
206 dz20 = _mm_sub_pd(iz2,jz0);
207 dx30 = _mm_sub_pd(ix3,jx0);
208 dy30 = _mm_sub_pd(iy3,jy0);
209 dz30 = _mm_sub_pd(iz3,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
213 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
214 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
215 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
217 rinv10 = gmx_mm_invsqrt_pd(rsq10);
218 rinv20 = gmx_mm_invsqrt_pd(rsq20);
219 rinv30 = gmx_mm_invsqrt_pd(rsq30);
221 rinvsq00 = gmx_mm_inv_pd(rsq00);
222 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
223 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
224 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
226 /* Load parameters for j particles */
227 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
228 vdwjidx0A = 2*vdwtype[jnrA+0];
229 vdwjidx0B = 2*vdwtype[jnrB+0];
231 fjx0 = _mm_setzero_pd();
232 fjy0 = _mm_setzero_pd();
233 fjz0 = _mm_setzero_pd();
235 /**************************
236 * CALCULATE INTERACTIONS *
237 **************************/
239 /* Compute parameters for interactions between i and j atoms */
240 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
241 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
247 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
248 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
249 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
256 /* Calculate temporary vectorial force */
257 tx = _mm_mul_pd(fscal,dx00);
258 ty = _mm_mul_pd(fscal,dy00);
259 tz = _mm_mul_pd(fscal,dz00);
261 /* Update vectorial force */
262 fix0 = _mm_add_pd(fix0,tx);
263 fiy0 = _mm_add_pd(fiy0,ty);
264 fiz0 = _mm_add_pd(fiz0,tz);
266 fjx0 = _mm_add_pd(fjx0,tx);
267 fjy0 = _mm_add_pd(fjy0,ty);
268 fjz0 = _mm_add_pd(fjz0,tz);
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 r10 = _mm_mul_pd(rsq10,rinv10);
276 /* Compute parameters for interactions between i and j atoms */
277 qq10 = _mm_mul_pd(iq1,jq0);
279 /* EWALD ELECTROSTATICS */
281 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
282 ewrt = _mm_mul_pd(r10,ewtabscale);
283 ewitab = _mm_cvttpd_epi32(ewrt);
284 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
285 ewitab = _mm_slli_epi32(ewitab,2);
286 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
287 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
288 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
289 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
290 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
291 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
292 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
293 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
294 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
295 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
297 /* Update potential sum for this i atom from the interaction with this j atom. */
298 velecsum = _mm_add_pd(velecsum,velec);
302 /* Calculate temporary vectorial force */
303 tx = _mm_mul_pd(fscal,dx10);
304 ty = _mm_mul_pd(fscal,dy10);
305 tz = _mm_mul_pd(fscal,dz10);
307 /* Update vectorial force */
308 fix1 = _mm_add_pd(fix1,tx);
309 fiy1 = _mm_add_pd(fiy1,ty);
310 fiz1 = _mm_add_pd(fiz1,tz);
312 fjx0 = _mm_add_pd(fjx0,tx);
313 fjy0 = _mm_add_pd(fjy0,ty);
314 fjz0 = _mm_add_pd(fjz0,tz);
316 /**************************
317 * CALCULATE INTERACTIONS *
318 **************************/
320 r20 = _mm_mul_pd(rsq20,rinv20);
322 /* Compute parameters for interactions between i and j atoms */
323 qq20 = _mm_mul_pd(iq2,jq0);
325 /* EWALD ELECTROSTATICS */
327 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
328 ewrt = _mm_mul_pd(r20,ewtabscale);
329 ewitab = _mm_cvttpd_epi32(ewrt);
330 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
331 ewitab = _mm_slli_epi32(ewitab,2);
332 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
333 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
334 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
335 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
336 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
337 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
338 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
339 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
340 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
341 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
343 /* Update potential sum for this i atom from the interaction with this j atom. */
344 velecsum = _mm_add_pd(velecsum,velec);
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_pd(fscal,dx20);
350 ty = _mm_mul_pd(fscal,dy20);
351 tz = _mm_mul_pd(fscal,dz20);
353 /* Update vectorial force */
354 fix2 = _mm_add_pd(fix2,tx);
355 fiy2 = _mm_add_pd(fiy2,ty);
356 fiz2 = _mm_add_pd(fiz2,tz);
358 fjx0 = _mm_add_pd(fjx0,tx);
359 fjy0 = _mm_add_pd(fjy0,ty);
360 fjz0 = _mm_add_pd(fjz0,tz);
362 /**************************
363 * CALCULATE INTERACTIONS *
364 **************************/
366 r30 = _mm_mul_pd(rsq30,rinv30);
368 /* Compute parameters for interactions between i and j atoms */
369 qq30 = _mm_mul_pd(iq3,jq0);
371 /* EWALD ELECTROSTATICS */
373 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
374 ewrt = _mm_mul_pd(r30,ewtabscale);
375 ewitab = _mm_cvttpd_epi32(ewrt);
376 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
377 ewitab = _mm_slli_epi32(ewitab,2);
378 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
379 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
380 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
381 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
382 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
383 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
384 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
385 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
386 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
387 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_pd(velecsum,velec);
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_pd(fscal,dx30);
396 ty = _mm_mul_pd(fscal,dy30);
397 tz = _mm_mul_pd(fscal,dz30);
399 /* Update vectorial force */
400 fix3 = _mm_add_pd(fix3,tx);
401 fiy3 = _mm_add_pd(fiy3,ty);
402 fiz3 = _mm_add_pd(fiz3,tz);
404 fjx0 = _mm_add_pd(fjx0,tx);
405 fjy0 = _mm_add_pd(fjy0,ty);
406 fjz0 = _mm_add_pd(fjz0,tz);
408 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
410 /* Inner loop uses 158 flops */
417 j_coord_offsetA = DIM*jnrA;
419 /* load j atom coordinates */
420 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
423 /* Calculate displacement vector */
424 dx00 = _mm_sub_pd(ix0,jx0);
425 dy00 = _mm_sub_pd(iy0,jy0);
426 dz00 = _mm_sub_pd(iz0,jz0);
427 dx10 = _mm_sub_pd(ix1,jx0);
428 dy10 = _mm_sub_pd(iy1,jy0);
429 dz10 = _mm_sub_pd(iz1,jz0);
430 dx20 = _mm_sub_pd(ix2,jx0);
431 dy20 = _mm_sub_pd(iy2,jy0);
432 dz20 = _mm_sub_pd(iz2,jz0);
433 dx30 = _mm_sub_pd(ix3,jx0);
434 dy30 = _mm_sub_pd(iy3,jy0);
435 dz30 = _mm_sub_pd(iz3,jz0);
437 /* Calculate squared distance and things based on it */
438 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
439 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
440 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
441 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
443 rinv10 = gmx_mm_invsqrt_pd(rsq10);
444 rinv20 = gmx_mm_invsqrt_pd(rsq20);
445 rinv30 = gmx_mm_invsqrt_pd(rsq30);
447 rinvsq00 = gmx_mm_inv_pd(rsq00);
448 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
449 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
450 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
452 /* Load parameters for j particles */
453 jq0 = _mm_load_sd(charge+jnrA+0);
454 vdwjidx0A = 2*vdwtype[jnrA+0];
456 fjx0 = _mm_setzero_pd();
457 fjy0 = _mm_setzero_pd();
458 fjz0 = _mm_setzero_pd();
460 /**************************
461 * CALCULATE INTERACTIONS *
462 **************************/
464 /* Compute parameters for interactions between i and j atoms */
465 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
467 /* LENNARD-JONES DISPERSION/REPULSION */
469 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
470 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
471 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
472 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
473 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
475 /* Update potential sum for this i atom from the interaction with this j atom. */
476 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
477 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
481 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
483 /* Calculate temporary vectorial force */
484 tx = _mm_mul_pd(fscal,dx00);
485 ty = _mm_mul_pd(fscal,dy00);
486 tz = _mm_mul_pd(fscal,dz00);
488 /* Update vectorial force */
489 fix0 = _mm_add_pd(fix0,tx);
490 fiy0 = _mm_add_pd(fiy0,ty);
491 fiz0 = _mm_add_pd(fiz0,tz);
493 fjx0 = _mm_add_pd(fjx0,tx);
494 fjy0 = _mm_add_pd(fjy0,ty);
495 fjz0 = _mm_add_pd(fjz0,tz);
497 /**************************
498 * CALCULATE INTERACTIONS *
499 **************************/
501 r10 = _mm_mul_pd(rsq10,rinv10);
503 /* Compute parameters for interactions between i and j atoms */
504 qq10 = _mm_mul_pd(iq1,jq0);
506 /* EWALD ELECTROSTATICS */
508 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
509 ewrt = _mm_mul_pd(r10,ewtabscale);
510 ewitab = _mm_cvttpd_epi32(ewrt);
511 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
512 ewitab = _mm_slli_epi32(ewitab,2);
513 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
514 ewtabD = _mm_setzero_pd();
515 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
516 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
517 ewtabFn = _mm_setzero_pd();
518 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
519 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
520 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
521 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
522 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
526 velecsum = _mm_add_pd(velecsum,velec);
530 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
532 /* Calculate temporary vectorial force */
533 tx = _mm_mul_pd(fscal,dx10);
534 ty = _mm_mul_pd(fscal,dy10);
535 tz = _mm_mul_pd(fscal,dz10);
537 /* Update vectorial force */
538 fix1 = _mm_add_pd(fix1,tx);
539 fiy1 = _mm_add_pd(fiy1,ty);
540 fiz1 = _mm_add_pd(fiz1,tz);
542 fjx0 = _mm_add_pd(fjx0,tx);
543 fjy0 = _mm_add_pd(fjy0,ty);
544 fjz0 = _mm_add_pd(fjz0,tz);
546 /**************************
547 * CALCULATE INTERACTIONS *
548 **************************/
550 r20 = _mm_mul_pd(rsq20,rinv20);
552 /* Compute parameters for interactions between i and j atoms */
553 qq20 = _mm_mul_pd(iq2,jq0);
555 /* EWALD ELECTROSTATICS */
557 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
558 ewrt = _mm_mul_pd(r20,ewtabscale);
559 ewitab = _mm_cvttpd_epi32(ewrt);
560 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
561 ewitab = _mm_slli_epi32(ewitab,2);
562 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
563 ewtabD = _mm_setzero_pd();
564 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
565 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
566 ewtabFn = _mm_setzero_pd();
567 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
568 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
569 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
570 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
571 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
573 /* Update potential sum for this i atom from the interaction with this j atom. */
574 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
575 velecsum = _mm_add_pd(velecsum,velec);
579 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
581 /* Calculate temporary vectorial force */
582 tx = _mm_mul_pd(fscal,dx20);
583 ty = _mm_mul_pd(fscal,dy20);
584 tz = _mm_mul_pd(fscal,dz20);
586 /* Update vectorial force */
587 fix2 = _mm_add_pd(fix2,tx);
588 fiy2 = _mm_add_pd(fiy2,ty);
589 fiz2 = _mm_add_pd(fiz2,tz);
591 fjx0 = _mm_add_pd(fjx0,tx);
592 fjy0 = _mm_add_pd(fjy0,ty);
593 fjz0 = _mm_add_pd(fjz0,tz);
595 /**************************
596 * CALCULATE INTERACTIONS *
597 **************************/
599 r30 = _mm_mul_pd(rsq30,rinv30);
601 /* Compute parameters for interactions between i and j atoms */
602 qq30 = _mm_mul_pd(iq3,jq0);
604 /* EWALD ELECTROSTATICS */
606 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
607 ewrt = _mm_mul_pd(r30,ewtabscale);
608 ewitab = _mm_cvttpd_epi32(ewrt);
609 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
610 ewitab = _mm_slli_epi32(ewitab,2);
611 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
612 ewtabD = _mm_setzero_pd();
613 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
614 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
615 ewtabFn = _mm_setzero_pd();
616 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
617 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
618 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
619 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
620 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
622 /* Update potential sum for this i atom from the interaction with this j atom. */
623 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
624 velecsum = _mm_add_pd(velecsum,velec);
628 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
630 /* Calculate temporary vectorial force */
631 tx = _mm_mul_pd(fscal,dx30);
632 ty = _mm_mul_pd(fscal,dy30);
633 tz = _mm_mul_pd(fscal,dz30);
635 /* Update vectorial force */
636 fix3 = _mm_add_pd(fix3,tx);
637 fiy3 = _mm_add_pd(fiy3,ty);
638 fiz3 = _mm_add_pd(fiz3,tz);
640 fjx0 = _mm_add_pd(fjx0,tx);
641 fjy0 = _mm_add_pd(fjy0,ty);
642 fjz0 = _mm_add_pd(fjz0,tz);
644 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
646 /* Inner loop uses 158 flops */
649 /* End of innermost loop */
651 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
652 f+i_coord_offset,fshift+i_shift_offset);
655 /* Update potential energies */
656 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
657 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
659 /* Increment number of inner iterations */
660 inneriter += j_index_end - j_index_start;
662 /* Outer loop uses 26 flops */
665 /* Increment number of outer iterations */
668 /* Update outer/inner flops */
670 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*158);
673 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse2_double
674 * Electrostatics interaction: Ewald
675 * VdW interaction: LennardJones
676 * Geometry: Water4-Particle
677 * Calculate force/pot: Force
680 nb_kernel_ElecEw_VdwLJ_GeomW4P1_F_sse2_double
681 (t_nblist * gmx_restrict nlist,
682 rvec * gmx_restrict xx,
683 rvec * gmx_restrict ff,
684 t_forcerec * gmx_restrict fr,
685 t_mdatoms * gmx_restrict mdatoms,
686 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
687 t_nrnb * gmx_restrict nrnb)
689 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
690 * just 0 for non-waters.
691 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
692 * jnr indices corresponding to data put in the four positions in the SIMD register.
694 int i_shift_offset,i_coord_offset,outeriter,inneriter;
695 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
697 int j_coord_offsetA,j_coord_offsetB;
698 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
700 real *shiftvec,*fshift,*x,*f;
701 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
703 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
705 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
707 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
709 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
710 int vdwjidx0A,vdwjidx0B;
711 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
712 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
713 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
714 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
715 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
716 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
719 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
722 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
723 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
725 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
727 __m128d dummy_mask,cutoff_mask;
728 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
729 __m128d one = _mm_set1_pd(1.0);
730 __m128d two = _mm_set1_pd(2.0);
736 jindex = nlist->jindex;
738 shiftidx = nlist->shift;
740 shiftvec = fr->shift_vec[0];
741 fshift = fr->fshift[0];
742 facel = _mm_set1_pd(fr->epsfac);
743 charge = mdatoms->chargeA;
744 nvdwtype = fr->ntype;
746 vdwtype = mdatoms->typeA;
748 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
749 ewtab = fr->ic->tabq_coul_F;
750 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
751 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
753 /* Setup water-specific parameters */
754 inr = nlist->iinr[0];
755 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
756 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
757 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
758 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
760 /* Avoid stupid compiler warnings */
768 /* Start outer loop over neighborlists */
769 for(iidx=0; iidx<nri; iidx++)
771 /* Load shift vector for this list */
772 i_shift_offset = DIM*shiftidx[iidx];
774 /* Load limits for loop over neighbors */
775 j_index_start = jindex[iidx];
776 j_index_end = jindex[iidx+1];
778 /* Get outer coordinate index */
780 i_coord_offset = DIM*inr;
782 /* Load i particle coords and add shift vector */
783 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
784 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
786 fix0 = _mm_setzero_pd();
787 fiy0 = _mm_setzero_pd();
788 fiz0 = _mm_setzero_pd();
789 fix1 = _mm_setzero_pd();
790 fiy1 = _mm_setzero_pd();
791 fiz1 = _mm_setzero_pd();
792 fix2 = _mm_setzero_pd();
793 fiy2 = _mm_setzero_pd();
794 fiz2 = _mm_setzero_pd();
795 fix3 = _mm_setzero_pd();
796 fiy3 = _mm_setzero_pd();
797 fiz3 = _mm_setzero_pd();
799 /* Start inner kernel loop */
800 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
803 /* Get j neighbor index, and coordinate index */
806 j_coord_offsetA = DIM*jnrA;
807 j_coord_offsetB = DIM*jnrB;
809 /* load j atom coordinates */
810 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
813 /* Calculate displacement vector */
814 dx00 = _mm_sub_pd(ix0,jx0);
815 dy00 = _mm_sub_pd(iy0,jy0);
816 dz00 = _mm_sub_pd(iz0,jz0);
817 dx10 = _mm_sub_pd(ix1,jx0);
818 dy10 = _mm_sub_pd(iy1,jy0);
819 dz10 = _mm_sub_pd(iz1,jz0);
820 dx20 = _mm_sub_pd(ix2,jx0);
821 dy20 = _mm_sub_pd(iy2,jy0);
822 dz20 = _mm_sub_pd(iz2,jz0);
823 dx30 = _mm_sub_pd(ix3,jx0);
824 dy30 = _mm_sub_pd(iy3,jy0);
825 dz30 = _mm_sub_pd(iz3,jz0);
827 /* Calculate squared distance and things based on it */
828 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
829 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
830 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
831 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
833 rinv10 = gmx_mm_invsqrt_pd(rsq10);
834 rinv20 = gmx_mm_invsqrt_pd(rsq20);
835 rinv30 = gmx_mm_invsqrt_pd(rsq30);
837 rinvsq00 = gmx_mm_inv_pd(rsq00);
838 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
839 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
840 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
842 /* Load parameters for j particles */
843 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
844 vdwjidx0A = 2*vdwtype[jnrA+0];
845 vdwjidx0B = 2*vdwtype[jnrB+0];
847 fjx0 = _mm_setzero_pd();
848 fjy0 = _mm_setzero_pd();
849 fjz0 = _mm_setzero_pd();
851 /**************************
852 * CALCULATE INTERACTIONS *
853 **************************/
855 /* Compute parameters for interactions between i and j atoms */
856 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
857 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
859 /* LENNARD-JONES DISPERSION/REPULSION */
861 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
862 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
866 /* Calculate temporary vectorial force */
867 tx = _mm_mul_pd(fscal,dx00);
868 ty = _mm_mul_pd(fscal,dy00);
869 tz = _mm_mul_pd(fscal,dz00);
871 /* Update vectorial force */
872 fix0 = _mm_add_pd(fix0,tx);
873 fiy0 = _mm_add_pd(fiy0,ty);
874 fiz0 = _mm_add_pd(fiz0,tz);
876 fjx0 = _mm_add_pd(fjx0,tx);
877 fjy0 = _mm_add_pd(fjy0,ty);
878 fjz0 = _mm_add_pd(fjz0,tz);
880 /**************************
881 * CALCULATE INTERACTIONS *
882 **************************/
884 r10 = _mm_mul_pd(rsq10,rinv10);
886 /* Compute parameters for interactions between i and j atoms */
887 qq10 = _mm_mul_pd(iq1,jq0);
889 /* EWALD ELECTROSTATICS */
891 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
892 ewrt = _mm_mul_pd(r10,ewtabscale);
893 ewitab = _mm_cvttpd_epi32(ewrt);
894 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
895 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
897 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
898 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
902 /* Calculate temporary vectorial force */
903 tx = _mm_mul_pd(fscal,dx10);
904 ty = _mm_mul_pd(fscal,dy10);
905 tz = _mm_mul_pd(fscal,dz10);
907 /* Update vectorial force */
908 fix1 = _mm_add_pd(fix1,tx);
909 fiy1 = _mm_add_pd(fiy1,ty);
910 fiz1 = _mm_add_pd(fiz1,tz);
912 fjx0 = _mm_add_pd(fjx0,tx);
913 fjy0 = _mm_add_pd(fjy0,ty);
914 fjz0 = _mm_add_pd(fjz0,tz);
916 /**************************
917 * CALCULATE INTERACTIONS *
918 **************************/
920 r20 = _mm_mul_pd(rsq20,rinv20);
922 /* Compute parameters for interactions between i and j atoms */
923 qq20 = _mm_mul_pd(iq2,jq0);
925 /* EWALD ELECTROSTATICS */
927 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
928 ewrt = _mm_mul_pd(r20,ewtabscale);
929 ewitab = _mm_cvttpd_epi32(ewrt);
930 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
931 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
933 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
934 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
938 /* Calculate temporary vectorial force */
939 tx = _mm_mul_pd(fscal,dx20);
940 ty = _mm_mul_pd(fscal,dy20);
941 tz = _mm_mul_pd(fscal,dz20);
943 /* Update vectorial force */
944 fix2 = _mm_add_pd(fix2,tx);
945 fiy2 = _mm_add_pd(fiy2,ty);
946 fiz2 = _mm_add_pd(fiz2,tz);
948 fjx0 = _mm_add_pd(fjx0,tx);
949 fjy0 = _mm_add_pd(fjy0,ty);
950 fjz0 = _mm_add_pd(fjz0,tz);
952 /**************************
953 * CALCULATE INTERACTIONS *
954 **************************/
956 r30 = _mm_mul_pd(rsq30,rinv30);
958 /* Compute parameters for interactions between i and j atoms */
959 qq30 = _mm_mul_pd(iq3,jq0);
961 /* EWALD ELECTROSTATICS */
963 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
964 ewrt = _mm_mul_pd(r30,ewtabscale);
965 ewitab = _mm_cvttpd_epi32(ewrt);
966 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
967 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
969 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
970 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
974 /* Calculate temporary vectorial force */
975 tx = _mm_mul_pd(fscal,dx30);
976 ty = _mm_mul_pd(fscal,dy30);
977 tz = _mm_mul_pd(fscal,dz30);
979 /* Update vectorial force */
980 fix3 = _mm_add_pd(fix3,tx);
981 fiy3 = _mm_add_pd(fiy3,ty);
982 fiz3 = _mm_add_pd(fiz3,tz);
984 fjx0 = _mm_add_pd(fjx0,tx);
985 fjy0 = _mm_add_pd(fjy0,ty);
986 fjz0 = _mm_add_pd(fjz0,tz);
988 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
990 /* Inner loop uses 138 flops */
997 j_coord_offsetA = DIM*jnrA;
999 /* load j atom coordinates */
1000 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1003 /* Calculate displacement vector */
1004 dx00 = _mm_sub_pd(ix0,jx0);
1005 dy00 = _mm_sub_pd(iy0,jy0);
1006 dz00 = _mm_sub_pd(iz0,jz0);
1007 dx10 = _mm_sub_pd(ix1,jx0);
1008 dy10 = _mm_sub_pd(iy1,jy0);
1009 dz10 = _mm_sub_pd(iz1,jz0);
1010 dx20 = _mm_sub_pd(ix2,jx0);
1011 dy20 = _mm_sub_pd(iy2,jy0);
1012 dz20 = _mm_sub_pd(iz2,jz0);
1013 dx30 = _mm_sub_pd(ix3,jx0);
1014 dy30 = _mm_sub_pd(iy3,jy0);
1015 dz30 = _mm_sub_pd(iz3,jz0);
1017 /* Calculate squared distance and things based on it */
1018 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1019 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1020 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1021 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1023 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1024 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1025 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1027 rinvsq00 = gmx_mm_inv_pd(rsq00);
1028 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1029 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1030 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1032 /* Load parameters for j particles */
1033 jq0 = _mm_load_sd(charge+jnrA+0);
1034 vdwjidx0A = 2*vdwtype[jnrA+0];
1036 fjx0 = _mm_setzero_pd();
1037 fjy0 = _mm_setzero_pd();
1038 fjz0 = _mm_setzero_pd();
1040 /**************************
1041 * CALCULATE INTERACTIONS *
1042 **************************/
1044 /* Compute parameters for interactions between i and j atoms */
1045 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1047 /* LENNARD-JONES DISPERSION/REPULSION */
1049 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1050 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
1054 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1056 /* Calculate temporary vectorial force */
1057 tx = _mm_mul_pd(fscal,dx00);
1058 ty = _mm_mul_pd(fscal,dy00);
1059 tz = _mm_mul_pd(fscal,dz00);
1061 /* Update vectorial force */
1062 fix0 = _mm_add_pd(fix0,tx);
1063 fiy0 = _mm_add_pd(fiy0,ty);
1064 fiz0 = _mm_add_pd(fiz0,tz);
1066 fjx0 = _mm_add_pd(fjx0,tx);
1067 fjy0 = _mm_add_pd(fjy0,ty);
1068 fjz0 = _mm_add_pd(fjz0,tz);
1070 /**************************
1071 * CALCULATE INTERACTIONS *
1072 **************************/
1074 r10 = _mm_mul_pd(rsq10,rinv10);
1076 /* Compute parameters for interactions between i and j atoms */
1077 qq10 = _mm_mul_pd(iq1,jq0);
1079 /* EWALD ELECTROSTATICS */
1081 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1082 ewrt = _mm_mul_pd(r10,ewtabscale);
1083 ewitab = _mm_cvttpd_epi32(ewrt);
1084 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1085 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1086 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1087 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1091 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1093 /* Calculate temporary vectorial force */
1094 tx = _mm_mul_pd(fscal,dx10);
1095 ty = _mm_mul_pd(fscal,dy10);
1096 tz = _mm_mul_pd(fscal,dz10);
1098 /* Update vectorial force */
1099 fix1 = _mm_add_pd(fix1,tx);
1100 fiy1 = _mm_add_pd(fiy1,ty);
1101 fiz1 = _mm_add_pd(fiz1,tz);
1103 fjx0 = _mm_add_pd(fjx0,tx);
1104 fjy0 = _mm_add_pd(fjy0,ty);
1105 fjz0 = _mm_add_pd(fjz0,tz);
1107 /**************************
1108 * CALCULATE INTERACTIONS *
1109 **************************/
1111 r20 = _mm_mul_pd(rsq20,rinv20);
1113 /* Compute parameters for interactions between i and j atoms */
1114 qq20 = _mm_mul_pd(iq2,jq0);
1116 /* EWALD ELECTROSTATICS */
1118 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1119 ewrt = _mm_mul_pd(r20,ewtabscale);
1120 ewitab = _mm_cvttpd_epi32(ewrt);
1121 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1122 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1123 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1124 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1128 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1130 /* Calculate temporary vectorial force */
1131 tx = _mm_mul_pd(fscal,dx20);
1132 ty = _mm_mul_pd(fscal,dy20);
1133 tz = _mm_mul_pd(fscal,dz20);
1135 /* Update vectorial force */
1136 fix2 = _mm_add_pd(fix2,tx);
1137 fiy2 = _mm_add_pd(fiy2,ty);
1138 fiz2 = _mm_add_pd(fiz2,tz);
1140 fjx0 = _mm_add_pd(fjx0,tx);
1141 fjy0 = _mm_add_pd(fjy0,ty);
1142 fjz0 = _mm_add_pd(fjz0,tz);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r30 = _mm_mul_pd(rsq30,rinv30);
1150 /* Compute parameters for interactions between i and j atoms */
1151 qq30 = _mm_mul_pd(iq3,jq0);
1153 /* EWALD ELECTROSTATICS */
1155 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156 ewrt = _mm_mul_pd(r30,ewtabscale);
1157 ewitab = _mm_cvttpd_epi32(ewrt);
1158 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1159 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1160 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1161 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1165 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_pd(fscal,dx30);
1169 ty = _mm_mul_pd(fscal,dy30);
1170 tz = _mm_mul_pd(fscal,dz30);
1172 /* Update vectorial force */
1173 fix3 = _mm_add_pd(fix3,tx);
1174 fiy3 = _mm_add_pd(fiy3,ty);
1175 fiz3 = _mm_add_pd(fiz3,tz);
1177 fjx0 = _mm_add_pd(fjx0,tx);
1178 fjy0 = _mm_add_pd(fjy0,ty);
1179 fjz0 = _mm_add_pd(fjz0,tz);
1181 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1183 /* Inner loop uses 138 flops */
1186 /* End of innermost loop */
1188 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1189 f+i_coord_offset,fshift+i_shift_offset);
1191 /* Increment number of inner iterations */
1192 inneriter += j_index_end - j_index_start;
1194 /* Outer loop uses 24 flops */
1197 /* Increment number of outer iterations */
1200 /* Update outer/inner flops */
1202 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*138);