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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_VF_sse4_1_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;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
106 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
108 __m128d one_half = _mm_set1_pd(0.5);
109 __m128d minus_one = _mm_set1_pd(-1.0);
111 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
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 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
133 vdwgridparam = fr->ljpme_c6grid;
134 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
135 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
136 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
138 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
146 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
147 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
151 rcutoff_scalar = fr->rcoulomb;
152 rcutoff = _mm_set1_pd(rcutoff_scalar);
153 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
155 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
156 rvdw = _mm_set1_pd(fr->rvdw);
158 /* Avoid stupid compiler warnings */
166 /* Start outer loop over neighborlists */
167 for(iidx=0; iidx<nri; iidx++)
169 /* Load shift vector for this list */
170 i_shift_offset = DIM*shiftidx[iidx];
172 /* Load limits for loop over neighbors */
173 j_index_start = jindex[iidx];
174 j_index_end = jindex[iidx+1];
176 /* Get outer coordinate index */
178 i_coord_offset = DIM*inr;
180 /* Load i particle coords and add shift vector */
181 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
182 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
184 fix0 = _mm_setzero_pd();
185 fiy0 = _mm_setzero_pd();
186 fiz0 = _mm_setzero_pd();
187 fix1 = _mm_setzero_pd();
188 fiy1 = _mm_setzero_pd();
189 fiz1 = _mm_setzero_pd();
190 fix2 = _mm_setzero_pd();
191 fiy2 = _mm_setzero_pd();
192 fiz2 = _mm_setzero_pd();
193 fix3 = _mm_setzero_pd();
194 fiy3 = _mm_setzero_pd();
195 fiz3 = _mm_setzero_pd();
197 /* Reset potential sums */
198 velecsum = _mm_setzero_pd();
199 vvdwsum = _mm_setzero_pd();
201 /* Start inner kernel loop */
202 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
205 /* Get j neighbor index, and coordinate index */
208 j_coord_offsetA = DIM*jnrA;
209 j_coord_offsetB = DIM*jnrB;
211 /* load j atom coordinates */
212 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
215 /* Calculate displacement vector */
216 dx00 = _mm_sub_pd(ix0,jx0);
217 dy00 = _mm_sub_pd(iy0,jy0);
218 dz00 = _mm_sub_pd(iz0,jz0);
219 dx10 = _mm_sub_pd(ix1,jx0);
220 dy10 = _mm_sub_pd(iy1,jy0);
221 dz10 = _mm_sub_pd(iz1,jz0);
222 dx20 = _mm_sub_pd(ix2,jx0);
223 dy20 = _mm_sub_pd(iy2,jy0);
224 dz20 = _mm_sub_pd(iz2,jz0);
225 dx30 = _mm_sub_pd(ix3,jx0);
226 dy30 = _mm_sub_pd(iy3,jy0);
227 dz30 = _mm_sub_pd(iz3,jz0);
229 /* Calculate squared distance and things based on it */
230 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
231 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
232 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
233 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
235 rinv00 = gmx_mm_invsqrt_pd(rsq00);
236 rinv10 = gmx_mm_invsqrt_pd(rsq10);
237 rinv20 = gmx_mm_invsqrt_pd(rsq20);
238 rinv30 = gmx_mm_invsqrt_pd(rsq30);
240 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
241 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
242 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
243 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
245 /* Load parameters for j particles */
246 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
247 vdwjidx0A = 2*vdwtype[jnrA+0];
248 vdwjidx0B = 2*vdwtype[jnrB+0];
250 fjx0 = _mm_setzero_pd();
251 fjy0 = _mm_setzero_pd();
252 fjz0 = _mm_setzero_pd();
254 /**************************
255 * CALCULATE INTERACTIONS *
256 **************************/
258 if (gmx_mm_any_lt(rsq00,rcutoff2))
261 r00 = _mm_mul_pd(rsq00,rinv00);
263 /* Compute parameters for interactions between i and j atoms */
264 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
265 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
266 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
267 vdwgridparam+vdwioffset0+vdwjidx0B);
269 /* Analytical LJ-PME */
270 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
271 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
272 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
273 exponent = gmx_simd_exp_d(ewcljrsq);
274 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
275 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
276 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
277 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
278 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
279 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
280 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
281 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
282 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
284 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
286 /* Update potential sum for this i atom from the interaction with this j atom. */
287 vvdw = _mm_and_pd(vvdw,cutoff_mask);
288 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
292 fscal = _mm_and_pd(fscal,cutoff_mask);
294 /* Calculate temporary vectorial force */
295 tx = _mm_mul_pd(fscal,dx00);
296 ty = _mm_mul_pd(fscal,dy00);
297 tz = _mm_mul_pd(fscal,dz00);
299 /* Update vectorial force */
300 fix0 = _mm_add_pd(fix0,tx);
301 fiy0 = _mm_add_pd(fiy0,ty);
302 fiz0 = _mm_add_pd(fiz0,tz);
304 fjx0 = _mm_add_pd(fjx0,tx);
305 fjy0 = _mm_add_pd(fjy0,ty);
306 fjz0 = _mm_add_pd(fjz0,tz);
310 /**************************
311 * CALCULATE INTERACTIONS *
312 **************************/
314 if (gmx_mm_any_lt(rsq10,rcutoff2))
317 r10 = _mm_mul_pd(rsq10,rinv10);
319 /* Compute parameters for interactions between i and j atoms */
320 qq10 = _mm_mul_pd(iq1,jq0);
322 /* EWALD ELECTROSTATICS */
324 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
325 ewrt = _mm_mul_pd(r10,ewtabscale);
326 ewitab = _mm_cvttpd_epi32(ewrt);
327 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
328 ewitab = _mm_slli_epi32(ewitab,2);
329 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
330 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
331 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
332 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
333 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
334 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
335 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
336 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
337 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
338 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
340 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
342 /* Update potential sum for this i atom from the interaction with this j atom. */
343 velec = _mm_and_pd(velec,cutoff_mask);
344 velecsum = _mm_add_pd(velecsum,velec);
348 fscal = _mm_and_pd(fscal,cutoff_mask);
350 /* Calculate temporary vectorial force */
351 tx = _mm_mul_pd(fscal,dx10);
352 ty = _mm_mul_pd(fscal,dy10);
353 tz = _mm_mul_pd(fscal,dz10);
355 /* Update vectorial force */
356 fix1 = _mm_add_pd(fix1,tx);
357 fiy1 = _mm_add_pd(fiy1,ty);
358 fiz1 = _mm_add_pd(fiz1,tz);
360 fjx0 = _mm_add_pd(fjx0,tx);
361 fjy0 = _mm_add_pd(fjy0,ty);
362 fjz0 = _mm_add_pd(fjz0,tz);
366 /**************************
367 * CALCULATE INTERACTIONS *
368 **************************/
370 if (gmx_mm_any_lt(rsq20,rcutoff2))
373 r20 = _mm_mul_pd(rsq20,rinv20);
375 /* Compute parameters for interactions between i and j atoms */
376 qq20 = _mm_mul_pd(iq2,jq0);
378 /* EWALD ELECTROSTATICS */
380 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
381 ewrt = _mm_mul_pd(r20,ewtabscale);
382 ewitab = _mm_cvttpd_epi32(ewrt);
383 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
384 ewitab = _mm_slli_epi32(ewitab,2);
385 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
386 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
387 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
388 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
389 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
390 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
391 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
392 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
393 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
394 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
396 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
398 /* Update potential sum for this i atom from the interaction with this j atom. */
399 velec = _mm_and_pd(velec,cutoff_mask);
400 velecsum = _mm_add_pd(velecsum,velec);
404 fscal = _mm_and_pd(fscal,cutoff_mask);
406 /* Calculate temporary vectorial force */
407 tx = _mm_mul_pd(fscal,dx20);
408 ty = _mm_mul_pd(fscal,dy20);
409 tz = _mm_mul_pd(fscal,dz20);
411 /* Update vectorial force */
412 fix2 = _mm_add_pd(fix2,tx);
413 fiy2 = _mm_add_pd(fiy2,ty);
414 fiz2 = _mm_add_pd(fiz2,tz);
416 fjx0 = _mm_add_pd(fjx0,tx);
417 fjy0 = _mm_add_pd(fjy0,ty);
418 fjz0 = _mm_add_pd(fjz0,tz);
422 /**************************
423 * CALCULATE INTERACTIONS *
424 **************************/
426 if (gmx_mm_any_lt(rsq30,rcutoff2))
429 r30 = _mm_mul_pd(rsq30,rinv30);
431 /* Compute parameters for interactions between i and j atoms */
432 qq30 = _mm_mul_pd(iq3,jq0);
434 /* EWALD ELECTROSTATICS */
436 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
437 ewrt = _mm_mul_pd(r30,ewtabscale);
438 ewitab = _mm_cvttpd_epi32(ewrt);
439 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
440 ewitab = _mm_slli_epi32(ewitab,2);
441 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
442 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
443 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
444 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
445 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
446 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
447 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
448 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
449 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
450 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
452 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
454 /* Update potential sum for this i atom from the interaction with this j atom. */
455 velec = _mm_and_pd(velec,cutoff_mask);
456 velecsum = _mm_add_pd(velecsum,velec);
460 fscal = _mm_and_pd(fscal,cutoff_mask);
462 /* Calculate temporary vectorial force */
463 tx = _mm_mul_pd(fscal,dx30);
464 ty = _mm_mul_pd(fscal,dy30);
465 tz = _mm_mul_pd(fscal,dz30);
467 /* Update vectorial force */
468 fix3 = _mm_add_pd(fix3,tx);
469 fiy3 = _mm_add_pd(fiy3,ty);
470 fiz3 = _mm_add_pd(fiz3,tz);
472 fjx0 = _mm_add_pd(fjx0,tx);
473 fjy0 = _mm_add_pd(fjy0,ty);
474 fjz0 = _mm_add_pd(fjz0,tz);
478 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
480 /* Inner loop uses 202 flops */
487 j_coord_offsetA = DIM*jnrA;
489 /* load j atom coordinates */
490 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
493 /* Calculate displacement vector */
494 dx00 = _mm_sub_pd(ix0,jx0);
495 dy00 = _mm_sub_pd(iy0,jy0);
496 dz00 = _mm_sub_pd(iz0,jz0);
497 dx10 = _mm_sub_pd(ix1,jx0);
498 dy10 = _mm_sub_pd(iy1,jy0);
499 dz10 = _mm_sub_pd(iz1,jz0);
500 dx20 = _mm_sub_pd(ix2,jx0);
501 dy20 = _mm_sub_pd(iy2,jy0);
502 dz20 = _mm_sub_pd(iz2,jz0);
503 dx30 = _mm_sub_pd(ix3,jx0);
504 dy30 = _mm_sub_pd(iy3,jy0);
505 dz30 = _mm_sub_pd(iz3,jz0);
507 /* Calculate squared distance and things based on it */
508 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
509 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
510 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
511 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
513 rinv00 = gmx_mm_invsqrt_pd(rsq00);
514 rinv10 = gmx_mm_invsqrt_pd(rsq10);
515 rinv20 = gmx_mm_invsqrt_pd(rsq20);
516 rinv30 = gmx_mm_invsqrt_pd(rsq30);
518 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
519 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
520 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
521 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
523 /* Load parameters for j particles */
524 jq0 = _mm_load_sd(charge+jnrA+0);
525 vdwjidx0A = 2*vdwtype[jnrA+0];
527 fjx0 = _mm_setzero_pd();
528 fjy0 = _mm_setzero_pd();
529 fjz0 = _mm_setzero_pd();
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 if (gmx_mm_any_lt(rsq00,rcutoff2))
538 r00 = _mm_mul_pd(rsq00,rinv00);
540 /* Compute parameters for interactions between i and j atoms */
541 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
543 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
545 /* Analytical LJ-PME */
546 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
547 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
548 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
549 exponent = gmx_simd_exp_d(ewcljrsq);
550 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
551 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
552 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
553 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
554 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
555 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
556 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
557 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
558 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,_mm_sub_pd(vvdw6,_mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6)))),rinvsq00);
560 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
562 /* Update potential sum for this i atom from the interaction with this j atom. */
563 vvdw = _mm_and_pd(vvdw,cutoff_mask);
564 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
565 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
569 fscal = _mm_and_pd(fscal,cutoff_mask);
571 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
573 /* Calculate temporary vectorial force */
574 tx = _mm_mul_pd(fscal,dx00);
575 ty = _mm_mul_pd(fscal,dy00);
576 tz = _mm_mul_pd(fscal,dz00);
578 /* Update vectorial force */
579 fix0 = _mm_add_pd(fix0,tx);
580 fiy0 = _mm_add_pd(fiy0,ty);
581 fiz0 = _mm_add_pd(fiz0,tz);
583 fjx0 = _mm_add_pd(fjx0,tx);
584 fjy0 = _mm_add_pd(fjy0,ty);
585 fjz0 = _mm_add_pd(fjz0,tz);
589 /**************************
590 * CALCULATE INTERACTIONS *
591 **************************/
593 if (gmx_mm_any_lt(rsq10,rcutoff2))
596 r10 = _mm_mul_pd(rsq10,rinv10);
598 /* Compute parameters for interactions between i and j atoms */
599 qq10 = _mm_mul_pd(iq1,jq0);
601 /* EWALD ELECTROSTATICS */
603 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
604 ewrt = _mm_mul_pd(r10,ewtabscale);
605 ewitab = _mm_cvttpd_epi32(ewrt);
606 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
607 ewitab = _mm_slli_epi32(ewitab,2);
608 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
609 ewtabD = _mm_setzero_pd();
610 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
611 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
612 ewtabFn = _mm_setzero_pd();
613 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
614 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
615 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
616 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
617 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
619 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
621 /* Update potential sum for this i atom from the interaction with this j atom. */
622 velec = _mm_and_pd(velec,cutoff_mask);
623 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
624 velecsum = _mm_add_pd(velecsum,velec);
628 fscal = _mm_and_pd(fscal,cutoff_mask);
630 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
632 /* Calculate temporary vectorial force */
633 tx = _mm_mul_pd(fscal,dx10);
634 ty = _mm_mul_pd(fscal,dy10);
635 tz = _mm_mul_pd(fscal,dz10);
637 /* Update vectorial force */
638 fix1 = _mm_add_pd(fix1,tx);
639 fiy1 = _mm_add_pd(fiy1,ty);
640 fiz1 = _mm_add_pd(fiz1,tz);
642 fjx0 = _mm_add_pd(fjx0,tx);
643 fjy0 = _mm_add_pd(fjy0,ty);
644 fjz0 = _mm_add_pd(fjz0,tz);
648 /**************************
649 * CALCULATE INTERACTIONS *
650 **************************/
652 if (gmx_mm_any_lt(rsq20,rcutoff2))
655 r20 = _mm_mul_pd(rsq20,rinv20);
657 /* Compute parameters for interactions between i and j atoms */
658 qq20 = _mm_mul_pd(iq2,jq0);
660 /* EWALD ELECTROSTATICS */
662 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
663 ewrt = _mm_mul_pd(r20,ewtabscale);
664 ewitab = _mm_cvttpd_epi32(ewrt);
665 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
666 ewitab = _mm_slli_epi32(ewitab,2);
667 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
668 ewtabD = _mm_setzero_pd();
669 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
670 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
671 ewtabFn = _mm_setzero_pd();
672 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
673 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
674 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
675 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
676 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
678 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
680 /* Update potential sum for this i atom from the interaction with this j atom. */
681 velec = _mm_and_pd(velec,cutoff_mask);
682 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
683 velecsum = _mm_add_pd(velecsum,velec);
687 fscal = _mm_and_pd(fscal,cutoff_mask);
689 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_pd(fscal,dx20);
693 ty = _mm_mul_pd(fscal,dy20);
694 tz = _mm_mul_pd(fscal,dz20);
696 /* Update vectorial force */
697 fix2 = _mm_add_pd(fix2,tx);
698 fiy2 = _mm_add_pd(fiy2,ty);
699 fiz2 = _mm_add_pd(fiz2,tz);
701 fjx0 = _mm_add_pd(fjx0,tx);
702 fjy0 = _mm_add_pd(fjy0,ty);
703 fjz0 = _mm_add_pd(fjz0,tz);
707 /**************************
708 * CALCULATE INTERACTIONS *
709 **************************/
711 if (gmx_mm_any_lt(rsq30,rcutoff2))
714 r30 = _mm_mul_pd(rsq30,rinv30);
716 /* Compute parameters for interactions between i and j atoms */
717 qq30 = _mm_mul_pd(iq3,jq0);
719 /* EWALD ELECTROSTATICS */
721 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
722 ewrt = _mm_mul_pd(r30,ewtabscale);
723 ewitab = _mm_cvttpd_epi32(ewrt);
724 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
725 ewitab = _mm_slli_epi32(ewitab,2);
726 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
727 ewtabD = _mm_setzero_pd();
728 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
729 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
730 ewtabFn = _mm_setzero_pd();
731 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
732 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
733 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
734 velec = _mm_mul_pd(qq30,_mm_sub_pd(_mm_sub_pd(rinv30,sh_ewald),velec));
735 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
737 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
739 /* Update potential sum for this i atom from the interaction with this j atom. */
740 velec = _mm_and_pd(velec,cutoff_mask);
741 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
742 velecsum = _mm_add_pd(velecsum,velec);
746 fscal = _mm_and_pd(fscal,cutoff_mask);
748 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
750 /* Calculate temporary vectorial force */
751 tx = _mm_mul_pd(fscal,dx30);
752 ty = _mm_mul_pd(fscal,dy30);
753 tz = _mm_mul_pd(fscal,dz30);
755 /* Update vectorial force */
756 fix3 = _mm_add_pd(fix3,tx);
757 fiy3 = _mm_add_pd(fiy3,ty);
758 fiz3 = _mm_add_pd(fiz3,tz);
760 fjx0 = _mm_add_pd(fjx0,tx);
761 fjy0 = _mm_add_pd(fjy0,ty);
762 fjz0 = _mm_add_pd(fjz0,tz);
766 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
768 /* Inner loop uses 202 flops */
771 /* End of innermost loop */
773 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
774 f+i_coord_offset,fshift+i_shift_offset);
777 /* Update potential energies */
778 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
779 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
781 /* Increment number of inner iterations */
782 inneriter += j_index_end - j_index_start;
784 /* Outer loop uses 26 flops */
787 /* Increment number of outer iterations */
790 /* Update outer/inner flops */
792 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*202);
795 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse4_1_double
796 * Electrostatics interaction: Ewald
797 * VdW interaction: LJEwald
798 * Geometry: Water4-Particle
799 * Calculate force/pot: Force
802 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW4P1_F_sse4_1_double
803 (t_nblist * gmx_restrict nlist,
804 rvec * gmx_restrict xx,
805 rvec * gmx_restrict ff,
806 t_forcerec * gmx_restrict fr,
807 t_mdatoms * gmx_restrict mdatoms,
808 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
809 t_nrnb * gmx_restrict nrnb)
811 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
812 * just 0 for non-waters.
813 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
814 * jnr indices corresponding to data put in the four positions in the SIMD register.
816 int i_shift_offset,i_coord_offset,outeriter,inneriter;
817 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
819 int j_coord_offsetA,j_coord_offsetB;
820 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
822 real *shiftvec,*fshift,*x,*f;
823 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
825 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
827 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
829 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
831 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
832 int vdwjidx0A,vdwjidx0B;
833 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
834 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
835 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
836 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
837 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
838 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
841 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
844 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
845 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
850 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
852 __m128d one_half = _mm_set1_pd(0.5);
853 __m128d minus_one = _mm_set1_pd(-1.0);
855 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
857 __m128d dummy_mask,cutoff_mask;
858 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
859 __m128d one = _mm_set1_pd(1.0);
860 __m128d two = _mm_set1_pd(2.0);
866 jindex = nlist->jindex;
868 shiftidx = nlist->shift;
870 shiftvec = fr->shift_vec[0];
871 fshift = fr->fshift[0];
872 facel = _mm_set1_pd(fr->epsfac);
873 charge = mdatoms->chargeA;
874 nvdwtype = fr->ntype;
876 vdwtype = mdatoms->typeA;
877 vdwgridparam = fr->ljpme_c6grid;
878 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
879 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
880 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
882 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
883 ewtab = fr->ic->tabq_coul_F;
884 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
885 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
887 /* Setup water-specific parameters */
888 inr = nlist->iinr[0];
889 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
890 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
891 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
892 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
894 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
895 rcutoff_scalar = fr->rcoulomb;
896 rcutoff = _mm_set1_pd(rcutoff_scalar);
897 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
899 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
900 rvdw = _mm_set1_pd(fr->rvdw);
902 /* Avoid stupid compiler warnings */
910 /* Start outer loop over neighborlists */
911 for(iidx=0; iidx<nri; iidx++)
913 /* Load shift vector for this list */
914 i_shift_offset = DIM*shiftidx[iidx];
916 /* Load limits for loop over neighbors */
917 j_index_start = jindex[iidx];
918 j_index_end = jindex[iidx+1];
920 /* Get outer coordinate index */
922 i_coord_offset = DIM*inr;
924 /* Load i particle coords and add shift vector */
925 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
926 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
928 fix0 = _mm_setzero_pd();
929 fiy0 = _mm_setzero_pd();
930 fiz0 = _mm_setzero_pd();
931 fix1 = _mm_setzero_pd();
932 fiy1 = _mm_setzero_pd();
933 fiz1 = _mm_setzero_pd();
934 fix2 = _mm_setzero_pd();
935 fiy2 = _mm_setzero_pd();
936 fiz2 = _mm_setzero_pd();
937 fix3 = _mm_setzero_pd();
938 fiy3 = _mm_setzero_pd();
939 fiz3 = _mm_setzero_pd();
941 /* Start inner kernel loop */
942 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
945 /* Get j neighbor index, and coordinate index */
948 j_coord_offsetA = DIM*jnrA;
949 j_coord_offsetB = DIM*jnrB;
951 /* load j atom coordinates */
952 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
955 /* Calculate displacement vector */
956 dx00 = _mm_sub_pd(ix0,jx0);
957 dy00 = _mm_sub_pd(iy0,jy0);
958 dz00 = _mm_sub_pd(iz0,jz0);
959 dx10 = _mm_sub_pd(ix1,jx0);
960 dy10 = _mm_sub_pd(iy1,jy0);
961 dz10 = _mm_sub_pd(iz1,jz0);
962 dx20 = _mm_sub_pd(ix2,jx0);
963 dy20 = _mm_sub_pd(iy2,jy0);
964 dz20 = _mm_sub_pd(iz2,jz0);
965 dx30 = _mm_sub_pd(ix3,jx0);
966 dy30 = _mm_sub_pd(iy3,jy0);
967 dz30 = _mm_sub_pd(iz3,jz0);
969 /* Calculate squared distance and things based on it */
970 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
971 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
972 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
973 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
975 rinv00 = gmx_mm_invsqrt_pd(rsq00);
976 rinv10 = gmx_mm_invsqrt_pd(rsq10);
977 rinv20 = gmx_mm_invsqrt_pd(rsq20);
978 rinv30 = gmx_mm_invsqrt_pd(rsq30);
980 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
981 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
982 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
983 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
985 /* Load parameters for j particles */
986 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
987 vdwjidx0A = 2*vdwtype[jnrA+0];
988 vdwjidx0B = 2*vdwtype[jnrB+0];
990 fjx0 = _mm_setzero_pd();
991 fjy0 = _mm_setzero_pd();
992 fjz0 = _mm_setzero_pd();
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 if (gmx_mm_any_lt(rsq00,rcutoff2))
1001 r00 = _mm_mul_pd(rsq00,rinv00);
1003 /* Compute parameters for interactions between i and j atoms */
1004 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
1005 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
1006 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
1007 vdwgridparam+vdwioffset0+vdwjidx0B);
1009 /* Analytical LJ-PME */
1010 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1011 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1012 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1013 exponent = gmx_simd_exp_d(ewcljrsq);
1014 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1015 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1016 /* f6A = 6 * C6grid * (1 - poly) */
1017 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1018 /* f6B = C6grid * exponent * beta^6 */
1019 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1020 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1021 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1023 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1027 fscal = _mm_and_pd(fscal,cutoff_mask);
1029 /* Calculate temporary vectorial force */
1030 tx = _mm_mul_pd(fscal,dx00);
1031 ty = _mm_mul_pd(fscal,dy00);
1032 tz = _mm_mul_pd(fscal,dz00);
1034 /* Update vectorial force */
1035 fix0 = _mm_add_pd(fix0,tx);
1036 fiy0 = _mm_add_pd(fiy0,ty);
1037 fiz0 = _mm_add_pd(fiz0,tz);
1039 fjx0 = _mm_add_pd(fjx0,tx);
1040 fjy0 = _mm_add_pd(fjy0,ty);
1041 fjz0 = _mm_add_pd(fjz0,tz);
1045 /**************************
1046 * CALCULATE INTERACTIONS *
1047 **************************/
1049 if (gmx_mm_any_lt(rsq10,rcutoff2))
1052 r10 = _mm_mul_pd(rsq10,rinv10);
1054 /* Compute parameters for interactions between i and j atoms */
1055 qq10 = _mm_mul_pd(iq1,jq0);
1057 /* EWALD ELECTROSTATICS */
1059 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1060 ewrt = _mm_mul_pd(r10,ewtabscale);
1061 ewitab = _mm_cvttpd_epi32(ewrt);
1062 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1063 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1065 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1066 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1068 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1072 fscal = _mm_and_pd(fscal,cutoff_mask);
1074 /* Calculate temporary vectorial force */
1075 tx = _mm_mul_pd(fscal,dx10);
1076 ty = _mm_mul_pd(fscal,dy10);
1077 tz = _mm_mul_pd(fscal,dz10);
1079 /* Update vectorial force */
1080 fix1 = _mm_add_pd(fix1,tx);
1081 fiy1 = _mm_add_pd(fiy1,ty);
1082 fiz1 = _mm_add_pd(fiz1,tz);
1084 fjx0 = _mm_add_pd(fjx0,tx);
1085 fjy0 = _mm_add_pd(fjy0,ty);
1086 fjz0 = _mm_add_pd(fjz0,tz);
1090 /**************************
1091 * CALCULATE INTERACTIONS *
1092 **************************/
1094 if (gmx_mm_any_lt(rsq20,rcutoff2))
1097 r20 = _mm_mul_pd(rsq20,rinv20);
1099 /* Compute parameters for interactions between i and j atoms */
1100 qq20 = _mm_mul_pd(iq2,jq0);
1102 /* EWALD ELECTROSTATICS */
1104 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1105 ewrt = _mm_mul_pd(r20,ewtabscale);
1106 ewitab = _mm_cvttpd_epi32(ewrt);
1107 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1108 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1110 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1111 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1113 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1117 fscal = _mm_and_pd(fscal,cutoff_mask);
1119 /* Calculate temporary vectorial force */
1120 tx = _mm_mul_pd(fscal,dx20);
1121 ty = _mm_mul_pd(fscal,dy20);
1122 tz = _mm_mul_pd(fscal,dz20);
1124 /* Update vectorial force */
1125 fix2 = _mm_add_pd(fix2,tx);
1126 fiy2 = _mm_add_pd(fiy2,ty);
1127 fiz2 = _mm_add_pd(fiz2,tz);
1129 fjx0 = _mm_add_pd(fjx0,tx);
1130 fjy0 = _mm_add_pd(fjy0,ty);
1131 fjz0 = _mm_add_pd(fjz0,tz);
1135 /**************************
1136 * CALCULATE INTERACTIONS *
1137 **************************/
1139 if (gmx_mm_any_lt(rsq30,rcutoff2))
1142 r30 = _mm_mul_pd(rsq30,rinv30);
1144 /* Compute parameters for interactions between i and j atoms */
1145 qq30 = _mm_mul_pd(iq3,jq0);
1147 /* EWALD ELECTROSTATICS */
1149 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1150 ewrt = _mm_mul_pd(r30,ewtabscale);
1151 ewitab = _mm_cvttpd_epi32(ewrt);
1152 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1153 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1155 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1156 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1158 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1162 fscal = _mm_and_pd(fscal,cutoff_mask);
1164 /* Calculate temporary vectorial force */
1165 tx = _mm_mul_pd(fscal,dx30);
1166 ty = _mm_mul_pd(fscal,dy30);
1167 tz = _mm_mul_pd(fscal,dz30);
1169 /* Update vectorial force */
1170 fix3 = _mm_add_pd(fix3,tx);
1171 fiy3 = _mm_add_pd(fiy3,ty);
1172 fiz3 = _mm_add_pd(fiz3,tz);
1174 fjx0 = _mm_add_pd(fjx0,tx);
1175 fjy0 = _mm_add_pd(fjy0,ty);
1176 fjz0 = _mm_add_pd(fjz0,tz);
1180 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1182 /* Inner loop uses 169 flops */
1185 if(jidx<j_index_end)
1189 j_coord_offsetA = DIM*jnrA;
1191 /* load j atom coordinates */
1192 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1195 /* Calculate displacement vector */
1196 dx00 = _mm_sub_pd(ix0,jx0);
1197 dy00 = _mm_sub_pd(iy0,jy0);
1198 dz00 = _mm_sub_pd(iz0,jz0);
1199 dx10 = _mm_sub_pd(ix1,jx0);
1200 dy10 = _mm_sub_pd(iy1,jy0);
1201 dz10 = _mm_sub_pd(iz1,jz0);
1202 dx20 = _mm_sub_pd(ix2,jx0);
1203 dy20 = _mm_sub_pd(iy2,jy0);
1204 dz20 = _mm_sub_pd(iz2,jz0);
1205 dx30 = _mm_sub_pd(ix3,jx0);
1206 dy30 = _mm_sub_pd(iy3,jy0);
1207 dz30 = _mm_sub_pd(iz3,jz0);
1209 /* Calculate squared distance and things based on it */
1210 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1211 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1212 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1213 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1215 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1216 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1217 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1218 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1220 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1221 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1222 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1223 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1225 /* Load parameters for j particles */
1226 jq0 = _mm_load_sd(charge+jnrA+0);
1227 vdwjidx0A = 2*vdwtype[jnrA+0];
1229 fjx0 = _mm_setzero_pd();
1230 fjy0 = _mm_setzero_pd();
1231 fjz0 = _mm_setzero_pd();
1233 /**************************
1234 * CALCULATE INTERACTIONS *
1235 **************************/
1237 if (gmx_mm_any_lt(rsq00,rcutoff2))
1240 r00 = _mm_mul_pd(rsq00,rinv00);
1242 /* Compute parameters for interactions between i and j atoms */
1243 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1245 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1247 /* Analytical LJ-PME */
1248 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1249 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1250 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1251 exponent = gmx_simd_exp_d(ewcljrsq);
1252 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1253 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1254 /* f6A = 6 * C6grid * (1 - poly) */
1255 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1256 /* f6B = C6grid * exponent * beta^6 */
1257 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1258 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1259 fvdw = _mm_mul_pd(_mm_add_pd(_mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),_mm_sub_pd(c6_00,f6A)),rinvsix),f6B),rinvsq00);
1261 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1265 fscal = _mm_and_pd(fscal,cutoff_mask);
1267 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1269 /* Calculate temporary vectorial force */
1270 tx = _mm_mul_pd(fscal,dx00);
1271 ty = _mm_mul_pd(fscal,dy00);
1272 tz = _mm_mul_pd(fscal,dz00);
1274 /* Update vectorial force */
1275 fix0 = _mm_add_pd(fix0,tx);
1276 fiy0 = _mm_add_pd(fiy0,ty);
1277 fiz0 = _mm_add_pd(fiz0,tz);
1279 fjx0 = _mm_add_pd(fjx0,tx);
1280 fjy0 = _mm_add_pd(fjy0,ty);
1281 fjz0 = _mm_add_pd(fjz0,tz);
1285 /**************************
1286 * CALCULATE INTERACTIONS *
1287 **************************/
1289 if (gmx_mm_any_lt(rsq10,rcutoff2))
1292 r10 = _mm_mul_pd(rsq10,rinv10);
1294 /* Compute parameters for interactions between i and j atoms */
1295 qq10 = _mm_mul_pd(iq1,jq0);
1297 /* EWALD ELECTROSTATICS */
1299 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1300 ewrt = _mm_mul_pd(r10,ewtabscale);
1301 ewitab = _mm_cvttpd_epi32(ewrt);
1302 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1303 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1304 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1305 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1307 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1311 fscal = _mm_and_pd(fscal,cutoff_mask);
1313 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1315 /* Calculate temporary vectorial force */
1316 tx = _mm_mul_pd(fscal,dx10);
1317 ty = _mm_mul_pd(fscal,dy10);
1318 tz = _mm_mul_pd(fscal,dz10);
1320 /* Update vectorial force */
1321 fix1 = _mm_add_pd(fix1,tx);
1322 fiy1 = _mm_add_pd(fiy1,ty);
1323 fiz1 = _mm_add_pd(fiz1,tz);
1325 fjx0 = _mm_add_pd(fjx0,tx);
1326 fjy0 = _mm_add_pd(fjy0,ty);
1327 fjz0 = _mm_add_pd(fjz0,tz);
1331 /**************************
1332 * CALCULATE INTERACTIONS *
1333 **************************/
1335 if (gmx_mm_any_lt(rsq20,rcutoff2))
1338 r20 = _mm_mul_pd(rsq20,rinv20);
1340 /* Compute parameters for interactions between i and j atoms */
1341 qq20 = _mm_mul_pd(iq2,jq0);
1343 /* EWALD ELECTROSTATICS */
1345 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1346 ewrt = _mm_mul_pd(r20,ewtabscale);
1347 ewitab = _mm_cvttpd_epi32(ewrt);
1348 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1349 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1350 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1351 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1353 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1357 fscal = _mm_and_pd(fscal,cutoff_mask);
1359 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1361 /* Calculate temporary vectorial force */
1362 tx = _mm_mul_pd(fscal,dx20);
1363 ty = _mm_mul_pd(fscal,dy20);
1364 tz = _mm_mul_pd(fscal,dz20);
1366 /* Update vectorial force */
1367 fix2 = _mm_add_pd(fix2,tx);
1368 fiy2 = _mm_add_pd(fiy2,ty);
1369 fiz2 = _mm_add_pd(fiz2,tz);
1371 fjx0 = _mm_add_pd(fjx0,tx);
1372 fjy0 = _mm_add_pd(fjy0,ty);
1373 fjz0 = _mm_add_pd(fjz0,tz);
1377 /**************************
1378 * CALCULATE INTERACTIONS *
1379 **************************/
1381 if (gmx_mm_any_lt(rsq30,rcutoff2))
1384 r30 = _mm_mul_pd(rsq30,rinv30);
1386 /* Compute parameters for interactions between i and j atoms */
1387 qq30 = _mm_mul_pd(iq3,jq0);
1389 /* EWALD ELECTROSTATICS */
1391 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1392 ewrt = _mm_mul_pd(r30,ewtabscale);
1393 ewitab = _mm_cvttpd_epi32(ewrt);
1394 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1395 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1396 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1397 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1399 cutoff_mask = _mm_cmplt_pd(rsq30,rcutoff2);
1403 fscal = _mm_and_pd(fscal,cutoff_mask);
1405 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1407 /* Calculate temporary vectorial force */
1408 tx = _mm_mul_pd(fscal,dx30);
1409 ty = _mm_mul_pd(fscal,dy30);
1410 tz = _mm_mul_pd(fscal,dz30);
1412 /* Update vectorial force */
1413 fix3 = _mm_add_pd(fix3,tx);
1414 fiy3 = _mm_add_pd(fiy3,ty);
1415 fiz3 = _mm_add_pd(fiz3,tz);
1417 fjx0 = _mm_add_pd(fjx0,tx);
1418 fjy0 = _mm_add_pd(fjy0,ty);
1419 fjz0 = _mm_add_pd(fjz0,tz);
1423 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1425 /* Inner loop uses 169 flops */
1428 /* End of innermost loop */
1430 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1431 f+i_coord_offset,fshift+i_shift_offset);
1433 /* Increment number of inner iterations */
1434 inneriter += j_index_end - j_index_start;
1436 /* Outer loop uses 24 flops */
1439 /* Increment number of outer iterations */
1442 /* Update outer/inner flops */
1444 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*169);