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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse2_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Water4-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_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);
108 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
110 __m128d one_half = _mm_set1_pd(0.5);
111 __m128d minus_one = _mm_set1_pd(-1.0);
113 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
115 __m128d dummy_mask,cutoff_mask;
116 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
117 __m128d one = _mm_set1_pd(1.0);
118 __m128d two = _mm_set1_pd(2.0);
124 jindex = nlist->jindex;
126 shiftidx = nlist->shift;
128 shiftvec = fr->shift_vec[0];
129 fshift = fr->fshift[0];
130 facel = _mm_set1_pd(fr->epsfac);
131 charge = mdatoms->chargeA;
132 nvdwtype = fr->ntype;
134 vdwtype = mdatoms->typeA;
135 vdwgridparam = fr->ljpme_c6grid;
136 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
137 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
138 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
140 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
141 ewtab = fr->ic->tabq_coul_FDV0;
142 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
143 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
145 /* Setup water-specific parameters */
146 inr = nlist->iinr[0];
147 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
148 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
149 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
150 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
152 /* Avoid stupid compiler warnings */
160 /* Start outer loop over neighborlists */
161 for(iidx=0; iidx<nri; iidx++)
163 /* Load shift vector for this list */
164 i_shift_offset = DIM*shiftidx[iidx];
166 /* Load limits for loop over neighbors */
167 j_index_start = jindex[iidx];
168 j_index_end = jindex[iidx+1];
170 /* Get outer coordinate index */
172 i_coord_offset = DIM*inr;
174 /* Load i particle coords and add shift vector */
175 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
176 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
178 fix0 = _mm_setzero_pd();
179 fiy0 = _mm_setzero_pd();
180 fiz0 = _mm_setzero_pd();
181 fix1 = _mm_setzero_pd();
182 fiy1 = _mm_setzero_pd();
183 fiz1 = _mm_setzero_pd();
184 fix2 = _mm_setzero_pd();
185 fiy2 = _mm_setzero_pd();
186 fiz2 = _mm_setzero_pd();
187 fix3 = _mm_setzero_pd();
188 fiy3 = _mm_setzero_pd();
189 fiz3 = _mm_setzero_pd();
191 /* Reset potential sums */
192 velecsum = _mm_setzero_pd();
193 vvdwsum = _mm_setzero_pd();
195 /* Start inner kernel loop */
196 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
199 /* Get j neighbor index, and coordinate index */
202 j_coord_offsetA = DIM*jnrA;
203 j_coord_offsetB = DIM*jnrB;
205 /* load j atom coordinates */
206 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
209 /* Calculate displacement vector */
210 dx00 = _mm_sub_pd(ix0,jx0);
211 dy00 = _mm_sub_pd(iy0,jy0);
212 dz00 = _mm_sub_pd(iz0,jz0);
213 dx10 = _mm_sub_pd(ix1,jx0);
214 dy10 = _mm_sub_pd(iy1,jy0);
215 dz10 = _mm_sub_pd(iz1,jz0);
216 dx20 = _mm_sub_pd(ix2,jx0);
217 dy20 = _mm_sub_pd(iy2,jy0);
218 dz20 = _mm_sub_pd(iz2,jz0);
219 dx30 = _mm_sub_pd(ix3,jx0);
220 dy30 = _mm_sub_pd(iy3,jy0);
221 dz30 = _mm_sub_pd(iz3,jz0);
223 /* Calculate squared distance and things based on it */
224 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
225 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
226 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
227 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
229 rinv00 = gmx_mm_invsqrt_pd(rsq00);
230 rinv10 = gmx_mm_invsqrt_pd(rsq10);
231 rinv20 = gmx_mm_invsqrt_pd(rsq20);
232 rinv30 = gmx_mm_invsqrt_pd(rsq30);
234 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
235 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
236 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
237 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
239 /* Load parameters for j particles */
240 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
241 vdwjidx0A = 2*vdwtype[jnrA+0];
242 vdwjidx0B = 2*vdwtype[jnrB+0];
244 fjx0 = _mm_setzero_pd();
245 fjy0 = _mm_setzero_pd();
246 fjz0 = _mm_setzero_pd();
248 /**************************
249 * CALCULATE INTERACTIONS *
250 **************************/
252 r00 = _mm_mul_pd(rsq00,rinv00);
254 /* Compute parameters for interactions between i and j atoms */
255 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
256 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
258 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
259 vdwgridparam+vdwioffset0+vdwjidx0B);
261 /* Analytical LJ-PME */
262 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
263 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
264 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
265 exponent = gmx_simd_exp_d(ewcljrsq);
266 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
267 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
268 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
269 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
270 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
271 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
272 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
273 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);
275 /* Update potential sum for this i atom from the interaction with this j atom. */
276 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
280 /* Calculate temporary vectorial force */
281 tx = _mm_mul_pd(fscal,dx00);
282 ty = _mm_mul_pd(fscal,dy00);
283 tz = _mm_mul_pd(fscal,dz00);
285 /* Update vectorial force */
286 fix0 = _mm_add_pd(fix0,tx);
287 fiy0 = _mm_add_pd(fiy0,ty);
288 fiz0 = _mm_add_pd(fiz0,tz);
290 fjx0 = _mm_add_pd(fjx0,tx);
291 fjy0 = _mm_add_pd(fjy0,ty);
292 fjz0 = _mm_add_pd(fjz0,tz);
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 r10 = _mm_mul_pd(rsq10,rinv10);
300 /* Compute parameters for interactions between i and j atoms */
301 qq10 = _mm_mul_pd(iq1,jq0);
303 /* EWALD ELECTROSTATICS */
305 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
306 ewrt = _mm_mul_pd(r10,ewtabscale);
307 ewitab = _mm_cvttpd_epi32(ewrt);
308 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
309 ewitab = _mm_slli_epi32(ewitab,2);
310 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
311 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
312 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
313 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
314 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
315 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
316 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
317 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
318 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
319 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
321 /* Update potential sum for this i atom from the interaction with this j atom. */
322 velecsum = _mm_add_pd(velecsum,velec);
326 /* Calculate temporary vectorial force */
327 tx = _mm_mul_pd(fscal,dx10);
328 ty = _mm_mul_pd(fscal,dy10);
329 tz = _mm_mul_pd(fscal,dz10);
331 /* Update vectorial force */
332 fix1 = _mm_add_pd(fix1,tx);
333 fiy1 = _mm_add_pd(fiy1,ty);
334 fiz1 = _mm_add_pd(fiz1,tz);
336 fjx0 = _mm_add_pd(fjx0,tx);
337 fjy0 = _mm_add_pd(fjy0,ty);
338 fjz0 = _mm_add_pd(fjz0,tz);
340 /**************************
341 * CALCULATE INTERACTIONS *
342 **************************/
344 r20 = _mm_mul_pd(rsq20,rinv20);
346 /* Compute parameters for interactions between i and j atoms */
347 qq20 = _mm_mul_pd(iq2,jq0);
349 /* EWALD ELECTROSTATICS */
351 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
352 ewrt = _mm_mul_pd(r20,ewtabscale);
353 ewitab = _mm_cvttpd_epi32(ewrt);
354 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
355 ewitab = _mm_slli_epi32(ewitab,2);
356 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
357 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
358 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
359 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
360 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
361 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
362 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
363 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
364 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
365 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
367 /* Update potential sum for this i atom from the interaction with this j atom. */
368 velecsum = _mm_add_pd(velecsum,velec);
372 /* Calculate temporary vectorial force */
373 tx = _mm_mul_pd(fscal,dx20);
374 ty = _mm_mul_pd(fscal,dy20);
375 tz = _mm_mul_pd(fscal,dz20);
377 /* Update vectorial force */
378 fix2 = _mm_add_pd(fix2,tx);
379 fiy2 = _mm_add_pd(fiy2,ty);
380 fiz2 = _mm_add_pd(fiz2,tz);
382 fjx0 = _mm_add_pd(fjx0,tx);
383 fjy0 = _mm_add_pd(fjy0,ty);
384 fjz0 = _mm_add_pd(fjz0,tz);
386 /**************************
387 * CALCULATE INTERACTIONS *
388 **************************/
390 r30 = _mm_mul_pd(rsq30,rinv30);
392 /* Compute parameters for interactions between i and j atoms */
393 qq30 = _mm_mul_pd(iq3,jq0);
395 /* EWALD ELECTROSTATICS */
397 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
398 ewrt = _mm_mul_pd(r30,ewtabscale);
399 ewitab = _mm_cvttpd_epi32(ewrt);
400 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
401 ewitab = _mm_slli_epi32(ewitab,2);
402 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
403 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
404 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
405 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
406 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
407 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
408 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
409 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
410 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
411 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
413 /* Update potential sum for this i atom from the interaction with this j atom. */
414 velecsum = _mm_add_pd(velecsum,velec);
418 /* Calculate temporary vectorial force */
419 tx = _mm_mul_pd(fscal,dx30);
420 ty = _mm_mul_pd(fscal,dy30);
421 tz = _mm_mul_pd(fscal,dz30);
423 /* Update vectorial force */
424 fix3 = _mm_add_pd(fix3,tx);
425 fiy3 = _mm_add_pd(fiy3,ty);
426 fiz3 = _mm_add_pd(fiz3,tz);
428 fjx0 = _mm_add_pd(fjx0,tx);
429 fjy0 = _mm_add_pd(fjy0,ty);
430 fjz0 = _mm_add_pd(fjz0,tz);
432 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
434 /* Inner loop uses 177 flops */
441 j_coord_offsetA = DIM*jnrA;
443 /* load j atom coordinates */
444 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
447 /* Calculate displacement vector */
448 dx00 = _mm_sub_pd(ix0,jx0);
449 dy00 = _mm_sub_pd(iy0,jy0);
450 dz00 = _mm_sub_pd(iz0,jz0);
451 dx10 = _mm_sub_pd(ix1,jx0);
452 dy10 = _mm_sub_pd(iy1,jy0);
453 dz10 = _mm_sub_pd(iz1,jz0);
454 dx20 = _mm_sub_pd(ix2,jx0);
455 dy20 = _mm_sub_pd(iy2,jy0);
456 dz20 = _mm_sub_pd(iz2,jz0);
457 dx30 = _mm_sub_pd(ix3,jx0);
458 dy30 = _mm_sub_pd(iy3,jy0);
459 dz30 = _mm_sub_pd(iz3,jz0);
461 /* Calculate squared distance and things based on it */
462 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
463 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
464 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
465 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
467 rinv00 = gmx_mm_invsqrt_pd(rsq00);
468 rinv10 = gmx_mm_invsqrt_pd(rsq10);
469 rinv20 = gmx_mm_invsqrt_pd(rsq20);
470 rinv30 = gmx_mm_invsqrt_pd(rsq30);
472 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
473 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
474 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
475 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
477 /* Load parameters for j particles */
478 jq0 = _mm_load_sd(charge+jnrA+0);
479 vdwjidx0A = 2*vdwtype[jnrA+0];
481 fjx0 = _mm_setzero_pd();
482 fjy0 = _mm_setzero_pd();
483 fjz0 = _mm_setzero_pd();
485 /**************************
486 * CALCULATE INTERACTIONS *
487 **************************/
489 r00 = _mm_mul_pd(rsq00,rinv00);
491 /* Compute parameters for interactions between i and j atoms */
492 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
494 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
496 /* Analytical LJ-PME */
497 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
498 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
499 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
500 exponent = gmx_simd_exp_d(ewcljrsq);
501 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
502 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
503 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
504 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
505 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
506 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
507 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
508 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);
510 /* Update potential sum for this i atom from the interaction with this j atom. */
511 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
512 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
516 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
518 /* Calculate temporary vectorial force */
519 tx = _mm_mul_pd(fscal,dx00);
520 ty = _mm_mul_pd(fscal,dy00);
521 tz = _mm_mul_pd(fscal,dz00);
523 /* Update vectorial force */
524 fix0 = _mm_add_pd(fix0,tx);
525 fiy0 = _mm_add_pd(fiy0,ty);
526 fiz0 = _mm_add_pd(fiz0,tz);
528 fjx0 = _mm_add_pd(fjx0,tx);
529 fjy0 = _mm_add_pd(fjy0,ty);
530 fjz0 = _mm_add_pd(fjz0,tz);
532 /**************************
533 * CALCULATE INTERACTIONS *
534 **************************/
536 r10 = _mm_mul_pd(rsq10,rinv10);
538 /* Compute parameters for interactions between i and j atoms */
539 qq10 = _mm_mul_pd(iq1,jq0);
541 /* EWALD ELECTROSTATICS */
543 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
544 ewrt = _mm_mul_pd(r10,ewtabscale);
545 ewitab = _mm_cvttpd_epi32(ewrt);
546 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
547 ewitab = _mm_slli_epi32(ewitab,2);
548 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
549 ewtabD = _mm_setzero_pd();
550 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
551 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
552 ewtabFn = _mm_setzero_pd();
553 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
554 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
555 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
556 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
557 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
559 /* Update potential sum for this i atom from the interaction with this j atom. */
560 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
561 velecsum = _mm_add_pd(velecsum,velec);
565 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
567 /* Calculate temporary vectorial force */
568 tx = _mm_mul_pd(fscal,dx10);
569 ty = _mm_mul_pd(fscal,dy10);
570 tz = _mm_mul_pd(fscal,dz10);
572 /* Update vectorial force */
573 fix1 = _mm_add_pd(fix1,tx);
574 fiy1 = _mm_add_pd(fiy1,ty);
575 fiz1 = _mm_add_pd(fiz1,tz);
577 fjx0 = _mm_add_pd(fjx0,tx);
578 fjy0 = _mm_add_pd(fjy0,ty);
579 fjz0 = _mm_add_pd(fjz0,tz);
581 /**************************
582 * CALCULATE INTERACTIONS *
583 **************************/
585 r20 = _mm_mul_pd(rsq20,rinv20);
587 /* Compute parameters for interactions between i and j atoms */
588 qq20 = _mm_mul_pd(iq2,jq0);
590 /* EWALD ELECTROSTATICS */
592 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
593 ewrt = _mm_mul_pd(r20,ewtabscale);
594 ewitab = _mm_cvttpd_epi32(ewrt);
595 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
596 ewitab = _mm_slli_epi32(ewitab,2);
597 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
598 ewtabD = _mm_setzero_pd();
599 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
600 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
601 ewtabFn = _mm_setzero_pd();
602 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
603 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
604 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
605 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
606 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
608 /* Update potential sum for this i atom from the interaction with this j atom. */
609 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
610 velecsum = _mm_add_pd(velecsum,velec);
614 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
616 /* Calculate temporary vectorial force */
617 tx = _mm_mul_pd(fscal,dx20);
618 ty = _mm_mul_pd(fscal,dy20);
619 tz = _mm_mul_pd(fscal,dz20);
621 /* Update vectorial force */
622 fix2 = _mm_add_pd(fix2,tx);
623 fiy2 = _mm_add_pd(fiy2,ty);
624 fiz2 = _mm_add_pd(fiz2,tz);
626 fjx0 = _mm_add_pd(fjx0,tx);
627 fjy0 = _mm_add_pd(fjy0,ty);
628 fjz0 = _mm_add_pd(fjz0,tz);
630 /**************************
631 * CALCULATE INTERACTIONS *
632 **************************/
634 r30 = _mm_mul_pd(rsq30,rinv30);
636 /* Compute parameters for interactions between i and j atoms */
637 qq30 = _mm_mul_pd(iq3,jq0);
639 /* EWALD ELECTROSTATICS */
641 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
642 ewrt = _mm_mul_pd(r30,ewtabscale);
643 ewitab = _mm_cvttpd_epi32(ewrt);
644 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
645 ewitab = _mm_slli_epi32(ewitab,2);
646 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
647 ewtabD = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
649 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
650 ewtabFn = _mm_setzero_pd();
651 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
652 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
653 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
654 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
655 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
657 /* Update potential sum for this i atom from the interaction with this j atom. */
658 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
659 velecsum = _mm_add_pd(velecsum,velec);
663 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
665 /* Calculate temporary vectorial force */
666 tx = _mm_mul_pd(fscal,dx30);
667 ty = _mm_mul_pd(fscal,dy30);
668 tz = _mm_mul_pd(fscal,dz30);
670 /* Update vectorial force */
671 fix3 = _mm_add_pd(fix3,tx);
672 fiy3 = _mm_add_pd(fiy3,ty);
673 fiz3 = _mm_add_pd(fiz3,tz);
675 fjx0 = _mm_add_pd(fjx0,tx);
676 fjy0 = _mm_add_pd(fjy0,ty);
677 fjz0 = _mm_add_pd(fjz0,tz);
679 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
681 /* Inner loop uses 177 flops */
684 /* End of innermost loop */
686 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
687 f+i_coord_offset,fshift+i_shift_offset);
690 /* Update potential energies */
691 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
692 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
694 /* Increment number of inner iterations */
695 inneriter += j_index_end - j_index_start;
697 /* Outer loop uses 26 flops */
700 /* Increment number of outer iterations */
703 /* Update outer/inner flops */
705 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*177);
708 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse2_double
709 * Electrostatics interaction: Ewald
710 * VdW interaction: LJEwald
711 * Geometry: Water4-Particle
712 * Calculate force/pot: Force
715 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse2_double
716 (t_nblist * gmx_restrict nlist,
717 rvec * gmx_restrict xx,
718 rvec * gmx_restrict ff,
719 t_forcerec * gmx_restrict fr,
720 t_mdatoms * gmx_restrict mdatoms,
721 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
722 t_nrnb * gmx_restrict nrnb)
724 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
725 * just 0 for non-waters.
726 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
727 * jnr indices corresponding to data put in the four positions in the SIMD register.
729 int i_shift_offset,i_coord_offset,outeriter,inneriter;
730 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
732 int j_coord_offsetA,j_coord_offsetB;
733 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
735 real *shiftvec,*fshift,*x,*f;
736 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
738 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
740 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
742 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
744 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
745 int vdwjidx0A,vdwjidx0B;
746 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
747 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
748 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
749 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
750 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
751 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
754 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
757 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
758 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
763 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
765 __m128d one_half = _mm_set1_pd(0.5);
766 __m128d minus_one = _mm_set1_pd(-1.0);
768 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
770 __m128d dummy_mask,cutoff_mask;
771 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
772 __m128d one = _mm_set1_pd(1.0);
773 __m128d two = _mm_set1_pd(2.0);
779 jindex = nlist->jindex;
781 shiftidx = nlist->shift;
783 shiftvec = fr->shift_vec[0];
784 fshift = fr->fshift[0];
785 facel = _mm_set1_pd(fr->epsfac);
786 charge = mdatoms->chargeA;
787 nvdwtype = fr->ntype;
789 vdwtype = mdatoms->typeA;
790 vdwgridparam = fr->ljpme_c6grid;
791 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
792 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
793 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
795 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
796 ewtab = fr->ic->tabq_coul_F;
797 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
798 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
800 /* Setup water-specific parameters */
801 inr = nlist->iinr[0];
802 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
803 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
804 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
805 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
807 /* Avoid stupid compiler warnings */
815 /* Start outer loop over neighborlists */
816 for(iidx=0; iidx<nri; iidx++)
818 /* Load shift vector for this list */
819 i_shift_offset = DIM*shiftidx[iidx];
821 /* Load limits for loop over neighbors */
822 j_index_start = jindex[iidx];
823 j_index_end = jindex[iidx+1];
825 /* Get outer coordinate index */
827 i_coord_offset = DIM*inr;
829 /* Load i particle coords and add shift vector */
830 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
831 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
833 fix0 = _mm_setzero_pd();
834 fiy0 = _mm_setzero_pd();
835 fiz0 = _mm_setzero_pd();
836 fix1 = _mm_setzero_pd();
837 fiy1 = _mm_setzero_pd();
838 fiz1 = _mm_setzero_pd();
839 fix2 = _mm_setzero_pd();
840 fiy2 = _mm_setzero_pd();
841 fiz2 = _mm_setzero_pd();
842 fix3 = _mm_setzero_pd();
843 fiy3 = _mm_setzero_pd();
844 fiz3 = _mm_setzero_pd();
846 /* Start inner kernel loop */
847 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
850 /* Get j neighbor index, and coordinate index */
853 j_coord_offsetA = DIM*jnrA;
854 j_coord_offsetB = DIM*jnrB;
856 /* load j atom coordinates */
857 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
860 /* Calculate displacement vector */
861 dx00 = _mm_sub_pd(ix0,jx0);
862 dy00 = _mm_sub_pd(iy0,jy0);
863 dz00 = _mm_sub_pd(iz0,jz0);
864 dx10 = _mm_sub_pd(ix1,jx0);
865 dy10 = _mm_sub_pd(iy1,jy0);
866 dz10 = _mm_sub_pd(iz1,jz0);
867 dx20 = _mm_sub_pd(ix2,jx0);
868 dy20 = _mm_sub_pd(iy2,jy0);
869 dz20 = _mm_sub_pd(iz2,jz0);
870 dx30 = _mm_sub_pd(ix3,jx0);
871 dy30 = _mm_sub_pd(iy3,jy0);
872 dz30 = _mm_sub_pd(iz3,jz0);
874 /* Calculate squared distance and things based on it */
875 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
876 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
877 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
878 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
880 rinv00 = gmx_mm_invsqrt_pd(rsq00);
881 rinv10 = gmx_mm_invsqrt_pd(rsq10);
882 rinv20 = gmx_mm_invsqrt_pd(rsq20);
883 rinv30 = gmx_mm_invsqrt_pd(rsq30);
885 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
886 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
887 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
888 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
890 /* Load parameters for j particles */
891 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
892 vdwjidx0A = 2*vdwtype[jnrA+0];
893 vdwjidx0B = 2*vdwtype[jnrB+0];
895 fjx0 = _mm_setzero_pd();
896 fjy0 = _mm_setzero_pd();
897 fjz0 = _mm_setzero_pd();
899 /**************************
900 * CALCULATE INTERACTIONS *
901 **************************/
903 r00 = _mm_mul_pd(rsq00,rinv00);
905 /* Compute parameters for interactions between i and j atoms */
906 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
907 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
909 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
910 vdwgridparam+vdwioffset0+vdwjidx0B);
912 /* Analytical LJ-PME */
913 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
914 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
915 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
916 exponent = gmx_simd_exp_d(ewcljrsq);
917 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
918 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
919 /* f6A = 6 * C6grid * (1 - poly) */
920 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
921 /* f6B = C6grid * exponent * beta^6 */
922 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
923 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
924 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);
928 /* Calculate temporary vectorial force */
929 tx = _mm_mul_pd(fscal,dx00);
930 ty = _mm_mul_pd(fscal,dy00);
931 tz = _mm_mul_pd(fscal,dz00);
933 /* Update vectorial force */
934 fix0 = _mm_add_pd(fix0,tx);
935 fiy0 = _mm_add_pd(fiy0,ty);
936 fiz0 = _mm_add_pd(fiz0,tz);
938 fjx0 = _mm_add_pd(fjx0,tx);
939 fjy0 = _mm_add_pd(fjy0,ty);
940 fjz0 = _mm_add_pd(fjz0,tz);
942 /**************************
943 * CALCULATE INTERACTIONS *
944 **************************/
946 r10 = _mm_mul_pd(rsq10,rinv10);
948 /* Compute parameters for interactions between i and j atoms */
949 qq10 = _mm_mul_pd(iq1,jq0);
951 /* EWALD ELECTROSTATICS */
953 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
954 ewrt = _mm_mul_pd(r10,ewtabscale);
955 ewitab = _mm_cvttpd_epi32(ewrt);
956 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
957 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
959 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
960 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
964 /* Calculate temporary vectorial force */
965 tx = _mm_mul_pd(fscal,dx10);
966 ty = _mm_mul_pd(fscal,dy10);
967 tz = _mm_mul_pd(fscal,dz10);
969 /* Update vectorial force */
970 fix1 = _mm_add_pd(fix1,tx);
971 fiy1 = _mm_add_pd(fiy1,ty);
972 fiz1 = _mm_add_pd(fiz1,tz);
974 fjx0 = _mm_add_pd(fjx0,tx);
975 fjy0 = _mm_add_pd(fjy0,ty);
976 fjz0 = _mm_add_pd(fjz0,tz);
978 /**************************
979 * CALCULATE INTERACTIONS *
980 **************************/
982 r20 = _mm_mul_pd(rsq20,rinv20);
984 /* Compute parameters for interactions between i and j atoms */
985 qq20 = _mm_mul_pd(iq2,jq0);
987 /* EWALD ELECTROSTATICS */
989 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
990 ewrt = _mm_mul_pd(r20,ewtabscale);
991 ewitab = _mm_cvttpd_epi32(ewrt);
992 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
993 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
995 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
996 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1000 /* Calculate temporary vectorial force */
1001 tx = _mm_mul_pd(fscal,dx20);
1002 ty = _mm_mul_pd(fscal,dy20);
1003 tz = _mm_mul_pd(fscal,dz20);
1005 /* Update vectorial force */
1006 fix2 = _mm_add_pd(fix2,tx);
1007 fiy2 = _mm_add_pd(fiy2,ty);
1008 fiz2 = _mm_add_pd(fiz2,tz);
1010 fjx0 = _mm_add_pd(fjx0,tx);
1011 fjy0 = _mm_add_pd(fjy0,ty);
1012 fjz0 = _mm_add_pd(fjz0,tz);
1014 /**************************
1015 * CALCULATE INTERACTIONS *
1016 **************************/
1018 r30 = _mm_mul_pd(rsq30,rinv30);
1020 /* Compute parameters for interactions between i and j atoms */
1021 qq30 = _mm_mul_pd(iq3,jq0);
1023 /* EWALD ELECTROSTATICS */
1025 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1026 ewrt = _mm_mul_pd(r30,ewtabscale);
1027 ewitab = _mm_cvttpd_epi32(ewrt);
1028 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1029 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1031 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1032 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1036 /* Calculate temporary vectorial force */
1037 tx = _mm_mul_pd(fscal,dx30);
1038 ty = _mm_mul_pd(fscal,dy30);
1039 tz = _mm_mul_pd(fscal,dz30);
1041 /* Update vectorial force */
1042 fix3 = _mm_add_pd(fix3,tx);
1043 fiy3 = _mm_add_pd(fiy3,ty);
1044 fiz3 = _mm_add_pd(fiz3,tz);
1046 fjx0 = _mm_add_pd(fjx0,tx);
1047 fjy0 = _mm_add_pd(fjy0,ty);
1048 fjz0 = _mm_add_pd(fjz0,tz);
1050 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1052 /* Inner loop uses 157 flops */
1055 if(jidx<j_index_end)
1059 j_coord_offsetA = DIM*jnrA;
1061 /* load j atom coordinates */
1062 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1065 /* Calculate displacement vector */
1066 dx00 = _mm_sub_pd(ix0,jx0);
1067 dy00 = _mm_sub_pd(iy0,jy0);
1068 dz00 = _mm_sub_pd(iz0,jz0);
1069 dx10 = _mm_sub_pd(ix1,jx0);
1070 dy10 = _mm_sub_pd(iy1,jy0);
1071 dz10 = _mm_sub_pd(iz1,jz0);
1072 dx20 = _mm_sub_pd(ix2,jx0);
1073 dy20 = _mm_sub_pd(iy2,jy0);
1074 dz20 = _mm_sub_pd(iz2,jz0);
1075 dx30 = _mm_sub_pd(ix3,jx0);
1076 dy30 = _mm_sub_pd(iy3,jy0);
1077 dz30 = _mm_sub_pd(iz3,jz0);
1079 /* Calculate squared distance and things based on it */
1080 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1081 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1082 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1083 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1085 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1086 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1087 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1088 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1090 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1091 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1092 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1093 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1095 /* Load parameters for j particles */
1096 jq0 = _mm_load_sd(charge+jnrA+0);
1097 vdwjidx0A = 2*vdwtype[jnrA+0];
1099 fjx0 = _mm_setzero_pd();
1100 fjy0 = _mm_setzero_pd();
1101 fjz0 = _mm_setzero_pd();
1103 /**************************
1104 * CALCULATE INTERACTIONS *
1105 **************************/
1107 r00 = _mm_mul_pd(rsq00,rinv00);
1109 /* Compute parameters for interactions between i and j atoms */
1110 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1112 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1114 /* Analytical LJ-PME */
1115 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1116 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1117 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1118 exponent = gmx_simd_exp_d(ewcljrsq);
1119 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1120 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1121 /* f6A = 6 * C6grid * (1 - poly) */
1122 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1123 /* f6B = C6grid * exponent * beta^6 */
1124 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1125 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1126 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);
1130 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1132 /* Calculate temporary vectorial force */
1133 tx = _mm_mul_pd(fscal,dx00);
1134 ty = _mm_mul_pd(fscal,dy00);
1135 tz = _mm_mul_pd(fscal,dz00);
1137 /* Update vectorial force */
1138 fix0 = _mm_add_pd(fix0,tx);
1139 fiy0 = _mm_add_pd(fiy0,ty);
1140 fiz0 = _mm_add_pd(fiz0,tz);
1142 fjx0 = _mm_add_pd(fjx0,tx);
1143 fjy0 = _mm_add_pd(fjy0,ty);
1144 fjz0 = _mm_add_pd(fjz0,tz);
1146 /**************************
1147 * CALCULATE INTERACTIONS *
1148 **************************/
1150 r10 = _mm_mul_pd(rsq10,rinv10);
1152 /* Compute parameters for interactions between i and j atoms */
1153 qq10 = _mm_mul_pd(iq1,jq0);
1155 /* EWALD ELECTROSTATICS */
1157 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1158 ewrt = _mm_mul_pd(r10,ewtabscale);
1159 ewitab = _mm_cvttpd_epi32(ewrt);
1160 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1161 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1162 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1163 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1167 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1169 /* Calculate temporary vectorial force */
1170 tx = _mm_mul_pd(fscal,dx10);
1171 ty = _mm_mul_pd(fscal,dy10);
1172 tz = _mm_mul_pd(fscal,dz10);
1174 /* Update vectorial force */
1175 fix1 = _mm_add_pd(fix1,tx);
1176 fiy1 = _mm_add_pd(fiy1,ty);
1177 fiz1 = _mm_add_pd(fiz1,tz);
1179 fjx0 = _mm_add_pd(fjx0,tx);
1180 fjy0 = _mm_add_pd(fjy0,ty);
1181 fjz0 = _mm_add_pd(fjz0,tz);
1183 /**************************
1184 * CALCULATE INTERACTIONS *
1185 **************************/
1187 r20 = _mm_mul_pd(rsq20,rinv20);
1189 /* Compute parameters for interactions between i and j atoms */
1190 qq20 = _mm_mul_pd(iq2,jq0);
1192 /* EWALD ELECTROSTATICS */
1194 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1195 ewrt = _mm_mul_pd(r20,ewtabscale);
1196 ewitab = _mm_cvttpd_epi32(ewrt);
1197 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1198 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1199 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1200 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1204 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1206 /* Calculate temporary vectorial force */
1207 tx = _mm_mul_pd(fscal,dx20);
1208 ty = _mm_mul_pd(fscal,dy20);
1209 tz = _mm_mul_pd(fscal,dz20);
1211 /* Update vectorial force */
1212 fix2 = _mm_add_pd(fix2,tx);
1213 fiy2 = _mm_add_pd(fiy2,ty);
1214 fiz2 = _mm_add_pd(fiz2,tz);
1216 fjx0 = _mm_add_pd(fjx0,tx);
1217 fjy0 = _mm_add_pd(fjy0,ty);
1218 fjz0 = _mm_add_pd(fjz0,tz);
1220 /**************************
1221 * CALCULATE INTERACTIONS *
1222 **************************/
1224 r30 = _mm_mul_pd(rsq30,rinv30);
1226 /* Compute parameters for interactions between i and j atoms */
1227 qq30 = _mm_mul_pd(iq3,jq0);
1229 /* EWALD ELECTROSTATICS */
1231 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1232 ewrt = _mm_mul_pd(r30,ewtabscale);
1233 ewitab = _mm_cvttpd_epi32(ewrt);
1234 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1235 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1236 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1237 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1241 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1243 /* Calculate temporary vectorial force */
1244 tx = _mm_mul_pd(fscal,dx30);
1245 ty = _mm_mul_pd(fscal,dy30);
1246 tz = _mm_mul_pd(fscal,dz30);
1248 /* Update vectorial force */
1249 fix3 = _mm_add_pd(fix3,tx);
1250 fiy3 = _mm_add_pd(fiy3,ty);
1251 fiz3 = _mm_add_pd(fiz3,tz);
1253 fjx0 = _mm_add_pd(fjx0,tx);
1254 fjy0 = _mm_add_pd(fjy0,ty);
1255 fjz0 = _mm_add_pd(fjz0,tz);
1257 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1259 /* Inner loop uses 157 flops */
1262 /* End of innermost loop */
1264 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1265 f+i_coord_offset,fshift+i_shift_offset);
1267 /* Increment number of inner iterations */
1268 inneriter += j_index_end - j_index_start;
1270 /* Outer loop uses 24 flops */
1273 /* Increment number of outer iterations */
1276 /* Update outer/inner flops */
1278 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*157);