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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_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 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
104 __m128d one_half = _mm_set1_pd(0.5);
105 __m128d minus_one = _mm_set1_pd(-1.0);
107 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
129 vdwgridparam = fr->ljpme_c6grid;
130 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
131 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
132 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
134 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
135 ewtab = fr->ic->tabq_coul_FDV0;
136 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
137 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 /* Avoid stupid compiler warnings */
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_pd();
173 fiy0 = _mm_setzero_pd();
174 fiz0 = _mm_setzero_pd();
175 fix1 = _mm_setzero_pd();
176 fiy1 = _mm_setzero_pd();
177 fiz1 = _mm_setzero_pd();
178 fix2 = _mm_setzero_pd();
179 fiy2 = _mm_setzero_pd();
180 fiz2 = _mm_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_pd();
184 vvdwsum = _mm_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
196 /* load j atom coordinates */
197 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_pd(ix0,jx0);
202 dy00 = _mm_sub_pd(iy0,jy0);
203 dz00 = _mm_sub_pd(iz0,jz0);
204 dx10 = _mm_sub_pd(ix1,jx0);
205 dy10 = _mm_sub_pd(iy1,jy0);
206 dz10 = _mm_sub_pd(iz1,jz0);
207 dx20 = _mm_sub_pd(ix2,jx0);
208 dy20 = _mm_sub_pd(iy2,jy0);
209 dz20 = _mm_sub_pd(iz2,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);
216 rinv00 = gmx_mm_invsqrt_pd(rsq00);
217 rinv10 = gmx_mm_invsqrt_pd(rsq10);
218 rinv20 = gmx_mm_invsqrt_pd(rsq20);
220 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
221 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
222 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
224 /* Load parameters for j particles */
225 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
229 fjx0 = _mm_setzero_pd();
230 fjy0 = _mm_setzero_pd();
231 fjz0 = _mm_setzero_pd();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 r00 = _mm_mul_pd(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _mm_mul_pd(iq0,jq0);
241 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
244 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
245 vdwgridparam+vdwioffset0+vdwjidx0B);
247 /* EWALD ELECTROSTATICS */
249 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
250 ewrt = _mm_mul_pd(r00,ewtabscale);
251 ewitab = _mm_cvttpd_epi32(ewrt);
252 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
253 ewitab = _mm_slli_epi32(ewitab,2);
254 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
255 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
256 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
257 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
258 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
259 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
260 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
261 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
262 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
263 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
265 /* Analytical LJ-PME */
266 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
267 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
268 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
269 exponent = gmx_simd_exp_d(ewcljrsq);
270 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
271 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
272 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
273 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
274 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
275 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
276 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
277 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);
279 /* Update potential sum for this i atom from the interaction with this j atom. */
280 velecsum = _mm_add_pd(velecsum,velec);
281 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
283 fscal = _mm_add_pd(felec,fvdw);
285 /* Calculate temporary vectorial force */
286 tx = _mm_mul_pd(fscal,dx00);
287 ty = _mm_mul_pd(fscal,dy00);
288 tz = _mm_mul_pd(fscal,dz00);
290 /* Update vectorial force */
291 fix0 = _mm_add_pd(fix0,tx);
292 fiy0 = _mm_add_pd(fiy0,ty);
293 fiz0 = _mm_add_pd(fiz0,tz);
295 fjx0 = _mm_add_pd(fjx0,tx);
296 fjy0 = _mm_add_pd(fjy0,ty);
297 fjz0 = _mm_add_pd(fjz0,tz);
299 /**************************
300 * CALCULATE INTERACTIONS *
301 **************************/
303 r10 = _mm_mul_pd(rsq10,rinv10);
305 /* Compute parameters for interactions between i and j atoms */
306 qq10 = _mm_mul_pd(iq1,jq0);
308 /* EWALD ELECTROSTATICS */
310 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
311 ewrt = _mm_mul_pd(r10,ewtabscale);
312 ewitab = _mm_cvttpd_epi32(ewrt);
313 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
314 ewitab = _mm_slli_epi32(ewitab,2);
315 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
316 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
317 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
318 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
319 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
320 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
321 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
322 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
323 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
324 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
326 /* Update potential sum for this i atom from the interaction with this j atom. */
327 velecsum = _mm_add_pd(velecsum,velec);
331 /* Calculate temporary vectorial force */
332 tx = _mm_mul_pd(fscal,dx10);
333 ty = _mm_mul_pd(fscal,dy10);
334 tz = _mm_mul_pd(fscal,dz10);
336 /* Update vectorial force */
337 fix1 = _mm_add_pd(fix1,tx);
338 fiy1 = _mm_add_pd(fiy1,ty);
339 fiz1 = _mm_add_pd(fiz1,tz);
341 fjx0 = _mm_add_pd(fjx0,tx);
342 fjy0 = _mm_add_pd(fjy0,ty);
343 fjz0 = _mm_add_pd(fjz0,tz);
345 /**************************
346 * CALCULATE INTERACTIONS *
347 **************************/
349 r20 = _mm_mul_pd(rsq20,rinv20);
351 /* Compute parameters for interactions between i and j atoms */
352 qq20 = _mm_mul_pd(iq2,jq0);
354 /* EWALD ELECTROSTATICS */
356 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
357 ewrt = _mm_mul_pd(r20,ewtabscale);
358 ewitab = _mm_cvttpd_epi32(ewrt);
359 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
360 ewitab = _mm_slli_epi32(ewitab,2);
361 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
362 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
363 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
364 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
365 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
366 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
367 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
368 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
369 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
370 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
372 /* Update potential sum for this i atom from the interaction with this j atom. */
373 velecsum = _mm_add_pd(velecsum,velec);
377 /* Calculate temporary vectorial force */
378 tx = _mm_mul_pd(fscal,dx20);
379 ty = _mm_mul_pd(fscal,dy20);
380 tz = _mm_mul_pd(fscal,dz20);
382 /* Update vectorial force */
383 fix2 = _mm_add_pd(fix2,tx);
384 fiy2 = _mm_add_pd(fiy2,ty);
385 fiz2 = _mm_add_pd(fiz2,tz);
387 fjx0 = _mm_add_pd(fjx0,tx);
388 fjy0 = _mm_add_pd(fjy0,ty);
389 fjz0 = _mm_add_pd(fjz0,tz);
391 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
393 /* Inner loop uses 154 flops */
400 j_coord_offsetA = DIM*jnrA;
402 /* load j atom coordinates */
403 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
406 /* Calculate displacement vector */
407 dx00 = _mm_sub_pd(ix0,jx0);
408 dy00 = _mm_sub_pd(iy0,jy0);
409 dz00 = _mm_sub_pd(iz0,jz0);
410 dx10 = _mm_sub_pd(ix1,jx0);
411 dy10 = _mm_sub_pd(iy1,jy0);
412 dz10 = _mm_sub_pd(iz1,jz0);
413 dx20 = _mm_sub_pd(ix2,jx0);
414 dy20 = _mm_sub_pd(iy2,jy0);
415 dz20 = _mm_sub_pd(iz2,jz0);
417 /* Calculate squared distance and things based on it */
418 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
419 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
420 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
422 rinv00 = gmx_mm_invsqrt_pd(rsq00);
423 rinv10 = gmx_mm_invsqrt_pd(rsq10);
424 rinv20 = gmx_mm_invsqrt_pd(rsq20);
426 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
427 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
428 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
430 /* Load parameters for j particles */
431 jq0 = _mm_load_sd(charge+jnrA+0);
432 vdwjidx0A = 2*vdwtype[jnrA+0];
434 fjx0 = _mm_setzero_pd();
435 fjy0 = _mm_setzero_pd();
436 fjz0 = _mm_setzero_pd();
438 /**************************
439 * CALCULATE INTERACTIONS *
440 **************************/
442 r00 = _mm_mul_pd(rsq00,rinv00);
444 /* Compute parameters for interactions between i and j atoms */
445 qq00 = _mm_mul_pd(iq0,jq0);
446 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
448 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
450 /* EWALD ELECTROSTATICS */
452 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
453 ewrt = _mm_mul_pd(r00,ewtabscale);
454 ewitab = _mm_cvttpd_epi32(ewrt);
455 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
456 ewitab = _mm_slli_epi32(ewitab,2);
457 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
458 ewtabD = _mm_setzero_pd();
459 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
460 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
461 ewtabFn = _mm_setzero_pd();
462 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
463 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
464 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
465 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
466 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
468 /* Analytical LJ-PME */
469 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
470 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
471 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
472 exponent = gmx_simd_exp_d(ewcljrsq);
473 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
474 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
475 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
476 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
477 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
478 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
479 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
480 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);
482 /* Update potential sum for this i atom from the interaction with this j atom. */
483 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
484 velecsum = _mm_add_pd(velecsum,velec);
485 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
486 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
488 fscal = _mm_add_pd(felec,fvdw);
490 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
492 /* Calculate temporary vectorial force */
493 tx = _mm_mul_pd(fscal,dx00);
494 ty = _mm_mul_pd(fscal,dy00);
495 tz = _mm_mul_pd(fscal,dz00);
497 /* Update vectorial force */
498 fix0 = _mm_add_pd(fix0,tx);
499 fiy0 = _mm_add_pd(fiy0,ty);
500 fiz0 = _mm_add_pd(fiz0,tz);
502 fjx0 = _mm_add_pd(fjx0,tx);
503 fjy0 = _mm_add_pd(fjy0,ty);
504 fjz0 = _mm_add_pd(fjz0,tz);
506 /**************************
507 * CALCULATE INTERACTIONS *
508 **************************/
510 r10 = _mm_mul_pd(rsq10,rinv10);
512 /* Compute parameters for interactions between i and j atoms */
513 qq10 = _mm_mul_pd(iq1,jq0);
515 /* EWALD ELECTROSTATICS */
517 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
518 ewrt = _mm_mul_pd(r10,ewtabscale);
519 ewitab = _mm_cvttpd_epi32(ewrt);
520 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
521 ewitab = _mm_slli_epi32(ewitab,2);
522 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
523 ewtabD = _mm_setzero_pd();
524 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
525 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
526 ewtabFn = _mm_setzero_pd();
527 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
528 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
529 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
530 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
531 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
533 /* Update potential sum for this i atom from the interaction with this j atom. */
534 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
535 velecsum = _mm_add_pd(velecsum,velec);
539 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
541 /* Calculate temporary vectorial force */
542 tx = _mm_mul_pd(fscal,dx10);
543 ty = _mm_mul_pd(fscal,dy10);
544 tz = _mm_mul_pd(fscal,dz10);
546 /* Update vectorial force */
547 fix1 = _mm_add_pd(fix1,tx);
548 fiy1 = _mm_add_pd(fiy1,ty);
549 fiz1 = _mm_add_pd(fiz1,tz);
551 fjx0 = _mm_add_pd(fjx0,tx);
552 fjy0 = _mm_add_pd(fjy0,ty);
553 fjz0 = _mm_add_pd(fjz0,tz);
555 /**************************
556 * CALCULATE INTERACTIONS *
557 **************************/
559 r20 = _mm_mul_pd(rsq20,rinv20);
561 /* Compute parameters for interactions between i and j atoms */
562 qq20 = _mm_mul_pd(iq2,jq0);
564 /* EWALD ELECTROSTATICS */
566 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
567 ewrt = _mm_mul_pd(r20,ewtabscale);
568 ewitab = _mm_cvttpd_epi32(ewrt);
569 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
570 ewitab = _mm_slli_epi32(ewitab,2);
571 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
572 ewtabD = _mm_setzero_pd();
573 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
574 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
575 ewtabFn = _mm_setzero_pd();
576 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
577 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
578 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
579 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
580 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
582 /* Update potential sum for this i atom from the interaction with this j atom. */
583 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
584 velecsum = _mm_add_pd(velecsum,velec);
588 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
590 /* Calculate temporary vectorial force */
591 tx = _mm_mul_pd(fscal,dx20);
592 ty = _mm_mul_pd(fscal,dy20);
593 tz = _mm_mul_pd(fscal,dz20);
595 /* Update vectorial force */
596 fix2 = _mm_add_pd(fix2,tx);
597 fiy2 = _mm_add_pd(fiy2,ty);
598 fiz2 = _mm_add_pd(fiz2,tz);
600 fjx0 = _mm_add_pd(fjx0,tx);
601 fjy0 = _mm_add_pd(fjy0,ty);
602 fjz0 = _mm_add_pd(fjz0,tz);
604 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
606 /* Inner loop uses 154 flops */
609 /* End of innermost loop */
611 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
612 f+i_coord_offset,fshift+i_shift_offset);
615 /* Update potential energies */
616 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
617 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
619 /* Increment number of inner iterations */
620 inneriter += j_index_end - j_index_start;
622 /* Outer loop uses 20 flops */
625 /* Increment number of outer iterations */
628 /* Update outer/inner flops */
630 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
633 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse2_double
634 * Electrostatics interaction: Ewald
635 * VdW interaction: LJEwald
636 * Geometry: Water3-Particle
637 * Calculate force/pot: Force
640 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse2_double
641 (t_nblist * gmx_restrict nlist,
642 rvec * gmx_restrict xx,
643 rvec * gmx_restrict ff,
644 t_forcerec * gmx_restrict fr,
645 t_mdatoms * gmx_restrict mdatoms,
646 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
647 t_nrnb * gmx_restrict nrnb)
649 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
650 * just 0 for non-waters.
651 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
652 * jnr indices corresponding to data put in the four positions in the SIMD register.
654 int i_shift_offset,i_coord_offset,outeriter,inneriter;
655 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
657 int j_coord_offsetA,j_coord_offsetB;
658 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
660 real *shiftvec,*fshift,*x,*f;
661 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
663 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
665 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
667 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
668 int vdwjidx0A,vdwjidx0B;
669 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
670 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
671 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
672 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
673 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
676 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
679 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
680 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
684 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
686 __m128d one_half = _mm_set1_pd(0.5);
687 __m128d minus_one = _mm_set1_pd(-1.0);
689 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
691 __m128d dummy_mask,cutoff_mask;
692 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
693 __m128d one = _mm_set1_pd(1.0);
694 __m128d two = _mm_set1_pd(2.0);
700 jindex = nlist->jindex;
702 shiftidx = nlist->shift;
704 shiftvec = fr->shift_vec[0];
705 fshift = fr->fshift[0];
706 facel = _mm_set1_pd(fr->epsfac);
707 charge = mdatoms->chargeA;
708 nvdwtype = fr->ntype;
710 vdwtype = mdatoms->typeA;
711 vdwgridparam = fr->ljpme_c6grid;
712 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
713 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
714 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
716 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
717 ewtab = fr->ic->tabq_coul_F;
718 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
719 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
721 /* Setup water-specific parameters */
722 inr = nlist->iinr[0];
723 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
724 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
725 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
726 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
728 /* Avoid stupid compiler warnings */
736 /* Start outer loop over neighborlists */
737 for(iidx=0; iidx<nri; iidx++)
739 /* Load shift vector for this list */
740 i_shift_offset = DIM*shiftidx[iidx];
742 /* Load limits for loop over neighbors */
743 j_index_start = jindex[iidx];
744 j_index_end = jindex[iidx+1];
746 /* Get outer coordinate index */
748 i_coord_offset = DIM*inr;
750 /* Load i particle coords and add shift vector */
751 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
752 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
754 fix0 = _mm_setzero_pd();
755 fiy0 = _mm_setzero_pd();
756 fiz0 = _mm_setzero_pd();
757 fix1 = _mm_setzero_pd();
758 fiy1 = _mm_setzero_pd();
759 fiz1 = _mm_setzero_pd();
760 fix2 = _mm_setzero_pd();
761 fiy2 = _mm_setzero_pd();
762 fiz2 = _mm_setzero_pd();
764 /* Start inner kernel loop */
765 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
768 /* Get j neighbor index, and coordinate index */
771 j_coord_offsetA = DIM*jnrA;
772 j_coord_offsetB = DIM*jnrB;
774 /* load j atom coordinates */
775 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
778 /* Calculate displacement vector */
779 dx00 = _mm_sub_pd(ix0,jx0);
780 dy00 = _mm_sub_pd(iy0,jy0);
781 dz00 = _mm_sub_pd(iz0,jz0);
782 dx10 = _mm_sub_pd(ix1,jx0);
783 dy10 = _mm_sub_pd(iy1,jy0);
784 dz10 = _mm_sub_pd(iz1,jz0);
785 dx20 = _mm_sub_pd(ix2,jx0);
786 dy20 = _mm_sub_pd(iy2,jy0);
787 dz20 = _mm_sub_pd(iz2,jz0);
789 /* Calculate squared distance and things based on it */
790 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
791 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
792 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
794 rinv00 = gmx_mm_invsqrt_pd(rsq00);
795 rinv10 = gmx_mm_invsqrt_pd(rsq10);
796 rinv20 = gmx_mm_invsqrt_pd(rsq20);
798 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
799 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
800 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
802 /* Load parameters for j particles */
803 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
804 vdwjidx0A = 2*vdwtype[jnrA+0];
805 vdwjidx0B = 2*vdwtype[jnrB+0];
807 fjx0 = _mm_setzero_pd();
808 fjy0 = _mm_setzero_pd();
809 fjz0 = _mm_setzero_pd();
811 /**************************
812 * CALCULATE INTERACTIONS *
813 **************************/
815 r00 = _mm_mul_pd(rsq00,rinv00);
817 /* Compute parameters for interactions between i and j atoms */
818 qq00 = _mm_mul_pd(iq0,jq0);
819 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
820 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
822 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
823 vdwgridparam+vdwioffset0+vdwjidx0B);
825 /* EWALD ELECTROSTATICS */
827 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
828 ewrt = _mm_mul_pd(r00,ewtabscale);
829 ewitab = _mm_cvttpd_epi32(ewrt);
830 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
831 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
833 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
834 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
836 /* Analytical LJ-PME */
837 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
838 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
839 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
840 exponent = gmx_simd_exp_d(ewcljrsq);
841 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
842 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
843 /* f6A = 6 * C6grid * (1 - poly) */
844 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
845 /* f6B = C6grid * exponent * beta^6 */
846 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
847 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
848 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);
850 fscal = _mm_add_pd(felec,fvdw);
852 /* Calculate temporary vectorial force */
853 tx = _mm_mul_pd(fscal,dx00);
854 ty = _mm_mul_pd(fscal,dy00);
855 tz = _mm_mul_pd(fscal,dz00);
857 /* Update vectorial force */
858 fix0 = _mm_add_pd(fix0,tx);
859 fiy0 = _mm_add_pd(fiy0,ty);
860 fiz0 = _mm_add_pd(fiz0,tz);
862 fjx0 = _mm_add_pd(fjx0,tx);
863 fjy0 = _mm_add_pd(fjy0,ty);
864 fjz0 = _mm_add_pd(fjz0,tz);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 r10 = _mm_mul_pd(rsq10,rinv10);
872 /* Compute parameters for interactions between i and j atoms */
873 qq10 = _mm_mul_pd(iq1,jq0);
875 /* EWALD ELECTROSTATICS */
877 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
878 ewrt = _mm_mul_pd(r10,ewtabscale);
879 ewitab = _mm_cvttpd_epi32(ewrt);
880 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
881 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
883 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
884 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
888 /* Calculate temporary vectorial force */
889 tx = _mm_mul_pd(fscal,dx10);
890 ty = _mm_mul_pd(fscal,dy10);
891 tz = _mm_mul_pd(fscal,dz10);
893 /* Update vectorial force */
894 fix1 = _mm_add_pd(fix1,tx);
895 fiy1 = _mm_add_pd(fiy1,ty);
896 fiz1 = _mm_add_pd(fiz1,tz);
898 fjx0 = _mm_add_pd(fjx0,tx);
899 fjy0 = _mm_add_pd(fjy0,ty);
900 fjz0 = _mm_add_pd(fjz0,tz);
902 /**************************
903 * CALCULATE INTERACTIONS *
904 **************************/
906 r20 = _mm_mul_pd(rsq20,rinv20);
908 /* Compute parameters for interactions between i and j atoms */
909 qq20 = _mm_mul_pd(iq2,jq0);
911 /* EWALD ELECTROSTATICS */
913 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
914 ewrt = _mm_mul_pd(r20,ewtabscale);
915 ewitab = _mm_cvttpd_epi32(ewrt);
916 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
917 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
919 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
920 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
924 /* Calculate temporary vectorial force */
925 tx = _mm_mul_pd(fscal,dx20);
926 ty = _mm_mul_pd(fscal,dy20);
927 tz = _mm_mul_pd(fscal,dz20);
929 /* Update vectorial force */
930 fix2 = _mm_add_pd(fix2,tx);
931 fiy2 = _mm_add_pd(fiy2,ty);
932 fiz2 = _mm_add_pd(fiz2,tz);
934 fjx0 = _mm_add_pd(fjx0,tx);
935 fjy0 = _mm_add_pd(fjy0,ty);
936 fjz0 = _mm_add_pd(fjz0,tz);
938 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
940 /* Inner loop uses 134 flops */
947 j_coord_offsetA = DIM*jnrA;
949 /* load j atom coordinates */
950 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
953 /* Calculate displacement vector */
954 dx00 = _mm_sub_pd(ix0,jx0);
955 dy00 = _mm_sub_pd(iy0,jy0);
956 dz00 = _mm_sub_pd(iz0,jz0);
957 dx10 = _mm_sub_pd(ix1,jx0);
958 dy10 = _mm_sub_pd(iy1,jy0);
959 dz10 = _mm_sub_pd(iz1,jz0);
960 dx20 = _mm_sub_pd(ix2,jx0);
961 dy20 = _mm_sub_pd(iy2,jy0);
962 dz20 = _mm_sub_pd(iz2,jz0);
964 /* Calculate squared distance and things based on it */
965 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
966 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
967 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
969 rinv00 = gmx_mm_invsqrt_pd(rsq00);
970 rinv10 = gmx_mm_invsqrt_pd(rsq10);
971 rinv20 = gmx_mm_invsqrt_pd(rsq20);
973 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
974 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
975 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
977 /* Load parameters for j particles */
978 jq0 = _mm_load_sd(charge+jnrA+0);
979 vdwjidx0A = 2*vdwtype[jnrA+0];
981 fjx0 = _mm_setzero_pd();
982 fjy0 = _mm_setzero_pd();
983 fjz0 = _mm_setzero_pd();
985 /**************************
986 * CALCULATE INTERACTIONS *
987 **************************/
989 r00 = _mm_mul_pd(rsq00,rinv00);
991 /* Compute parameters for interactions between i and j atoms */
992 qq00 = _mm_mul_pd(iq0,jq0);
993 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
995 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
997 /* EWALD ELECTROSTATICS */
999 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1000 ewrt = _mm_mul_pd(r00,ewtabscale);
1001 ewitab = _mm_cvttpd_epi32(ewrt);
1002 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1003 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1004 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1005 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1007 /* Analytical LJ-PME */
1008 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1009 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1010 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1011 exponent = gmx_simd_exp_d(ewcljrsq);
1012 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1013 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1014 /* f6A = 6 * C6grid * (1 - poly) */
1015 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1016 /* f6B = C6grid * exponent * beta^6 */
1017 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1018 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1019 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);
1021 fscal = _mm_add_pd(felec,fvdw);
1023 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1025 /* Calculate temporary vectorial force */
1026 tx = _mm_mul_pd(fscal,dx00);
1027 ty = _mm_mul_pd(fscal,dy00);
1028 tz = _mm_mul_pd(fscal,dz00);
1030 /* Update vectorial force */
1031 fix0 = _mm_add_pd(fix0,tx);
1032 fiy0 = _mm_add_pd(fiy0,ty);
1033 fiz0 = _mm_add_pd(fiz0,tz);
1035 fjx0 = _mm_add_pd(fjx0,tx);
1036 fjy0 = _mm_add_pd(fjy0,ty);
1037 fjz0 = _mm_add_pd(fjz0,tz);
1039 /**************************
1040 * CALCULATE INTERACTIONS *
1041 **************************/
1043 r10 = _mm_mul_pd(rsq10,rinv10);
1045 /* Compute parameters for interactions between i and j atoms */
1046 qq10 = _mm_mul_pd(iq1,jq0);
1048 /* EWALD ELECTROSTATICS */
1050 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1051 ewrt = _mm_mul_pd(r10,ewtabscale);
1052 ewitab = _mm_cvttpd_epi32(ewrt);
1053 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1054 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1055 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1056 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1060 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1062 /* Calculate temporary vectorial force */
1063 tx = _mm_mul_pd(fscal,dx10);
1064 ty = _mm_mul_pd(fscal,dy10);
1065 tz = _mm_mul_pd(fscal,dz10);
1067 /* Update vectorial force */
1068 fix1 = _mm_add_pd(fix1,tx);
1069 fiy1 = _mm_add_pd(fiy1,ty);
1070 fiz1 = _mm_add_pd(fiz1,tz);
1072 fjx0 = _mm_add_pd(fjx0,tx);
1073 fjy0 = _mm_add_pd(fjy0,ty);
1074 fjz0 = _mm_add_pd(fjz0,tz);
1076 /**************************
1077 * CALCULATE INTERACTIONS *
1078 **************************/
1080 r20 = _mm_mul_pd(rsq20,rinv20);
1082 /* Compute parameters for interactions between i and j atoms */
1083 qq20 = _mm_mul_pd(iq2,jq0);
1085 /* EWALD ELECTROSTATICS */
1087 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1088 ewrt = _mm_mul_pd(r20,ewtabscale);
1089 ewitab = _mm_cvttpd_epi32(ewrt);
1090 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1091 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1092 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1093 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1097 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1099 /* Calculate temporary vectorial force */
1100 tx = _mm_mul_pd(fscal,dx20);
1101 ty = _mm_mul_pd(fscal,dy20);
1102 tz = _mm_mul_pd(fscal,dz20);
1104 /* Update vectorial force */
1105 fix2 = _mm_add_pd(fix2,tx);
1106 fiy2 = _mm_add_pd(fiy2,ty);
1107 fiz2 = _mm_add_pd(fiz2,tz);
1109 fjx0 = _mm_add_pd(fjx0,tx);
1110 fjy0 = _mm_add_pd(fjy0,ty);
1111 fjz0 = _mm_add_pd(fjz0,tz);
1113 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1115 /* Inner loop uses 134 flops */
1118 /* End of innermost loop */
1120 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1121 f+i_coord_offset,fshift+i_shift_offset);
1123 /* Increment number of inner iterations */
1124 inneriter += j_index_end - j_index_start;
1126 /* Outer loop uses 18 flops */
1129 /* Increment number of outer iterations */
1132 /* Update outer/inner flops */
1134 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*134);