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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_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;
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 /* Avoid stupid compiler warnings */
158 /* Start outer loop over neighborlists */
159 for(iidx=0; iidx<nri; iidx++)
161 /* Load shift vector for this list */
162 i_shift_offset = DIM*shiftidx[iidx];
164 /* Load limits for loop over neighbors */
165 j_index_start = jindex[iidx];
166 j_index_end = jindex[iidx+1];
168 /* Get outer coordinate index */
170 i_coord_offset = DIM*inr;
172 /* Load i particle coords and add shift vector */
173 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
174 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
176 fix0 = _mm_setzero_pd();
177 fiy0 = _mm_setzero_pd();
178 fiz0 = _mm_setzero_pd();
179 fix1 = _mm_setzero_pd();
180 fiy1 = _mm_setzero_pd();
181 fiz1 = _mm_setzero_pd();
182 fix2 = _mm_setzero_pd();
183 fiy2 = _mm_setzero_pd();
184 fiz2 = _mm_setzero_pd();
185 fix3 = _mm_setzero_pd();
186 fiy3 = _mm_setzero_pd();
187 fiz3 = _mm_setzero_pd();
189 /* Reset potential sums */
190 velecsum = _mm_setzero_pd();
191 vvdwsum = _mm_setzero_pd();
193 /* Start inner kernel loop */
194 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
197 /* Get j neighbor index, and coordinate index */
200 j_coord_offsetA = DIM*jnrA;
201 j_coord_offsetB = DIM*jnrB;
203 /* load j atom coordinates */
204 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
207 /* Calculate displacement vector */
208 dx00 = _mm_sub_pd(ix0,jx0);
209 dy00 = _mm_sub_pd(iy0,jy0);
210 dz00 = _mm_sub_pd(iz0,jz0);
211 dx10 = _mm_sub_pd(ix1,jx0);
212 dy10 = _mm_sub_pd(iy1,jy0);
213 dz10 = _mm_sub_pd(iz1,jz0);
214 dx20 = _mm_sub_pd(ix2,jx0);
215 dy20 = _mm_sub_pd(iy2,jy0);
216 dz20 = _mm_sub_pd(iz2,jz0);
217 dx30 = _mm_sub_pd(ix3,jx0);
218 dy30 = _mm_sub_pd(iy3,jy0);
219 dz30 = _mm_sub_pd(iz3,jz0);
221 /* Calculate squared distance and things based on it */
222 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
223 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
224 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
225 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
227 rinv00 = gmx_mm_invsqrt_pd(rsq00);
228 rinv10 = gmx_mm_invsqrt_pd(rsq10);
229 rinv20 = gmx_mm_invsqrt_pd(rsq20);
230 rinv30 = gmx_mm_invsqrt_pd(rsq30);
232 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
233 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
234 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
235 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
237 /* Load parameters for j particles */
238 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
239 vdwjidx0A = 2*vdwtype[jnrA+0];
240 vdwjidx0B = 2*vdwtype[jnrB+0];
242 fjx0 = _mm_setzero_pd();
243 fjy0 = _mm_setzero_pd();
244 fjz0 = _mm_setzero_pd();
246 /**************************
247 * CALCULATE INTERACTIONS *
248 **************************/
250 r00 = _mm_mul_pd(rsq00,rinv00);
252 /* Compute parameters for interactions between i and j atoms */
253 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
254 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
256 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
257 vdwgridparam+vdwioffset0+vdwjidx0B);
259 /* Analytical LJ-PME */
260 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
261 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
262 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
263 exponent = gmx_simd_exp_d(ewcljrsq);
264 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
265 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
266 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
267 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
268 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
269 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
270 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
271 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);
273 /* Update potential sum for this i atom from the interaction with this j atom. */
274 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
278 /* Calculate temporary vectorial force */
279 tx = _mm_mul_pd(fscal,dx00);
280 ty = _mm_mul_pd(fscal,dy00);
281 tz = _mm_mul_pd(fscal,dz00);
283 /* Update vectorial force */
284 fix0 = _mm_add_pd(fix0,tx);
285 fiy0 = _mm_add_pd(fiy0,ty);
286 fiz0 = _mm_add_pd(fiz0,tz);
288 fjx0 = _mm_add_pd(fjx0,tx);
289 fjy0 = _mm_add_pd(fjy0,ty);
290 fjz0 = _mm_add_pd(fjz0,tz);
292 /**************************
293 * CALCULATE INTERACTIONS *
294 **************************/
296 r10 = _mm_mul_pd(rsq10,rinv10);
298 /* Compute parameters for interactions between i and j atoms */
299 qq10 = _mm_mul_pd(iq1,jq0);
301 /* EWALD ELECTROSTATICS */
303 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
304 ewrt = _mm_mul_pd(r10,ewtabscale);
305 ewitab = _mm_cvttpd_epi32(ewrt);
306 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
307 ewitab = _mm_slli_epi32(ewitab,2);
308 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
309 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
310 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
311 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
312 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
313 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
314 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
315 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
316 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
317 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
319 /* Update potential sum for this i atom from the interaction with this j atom. */
320 velecsum = _mm_add_pd(velecsum,velec);
324 /* Calculate temporary vectorial force */
325 tx = _mm_mul_pd(fscal,dx10);
326 ty = _mm_mul_pd(fscal,dy10);
327 tz = _mm_mul_pd(fscal,dz10);
329 /* Update vectorial force */
330 fix1 = _mm_add_pd(fix1,tx);
331 fiy1 = _mm_add_pd(fiy1,ty);
332 fiz1 = _mm_add_pd(fiz1,tz);
334 fjx0 = _mm_add_pd(fjx0,tx);
335 fjy0 = _mm_add_pd(fjy0,ty);
336 fjz0 = _mm_add_pd(fjz0,tz);
338 /**************************
339 * CALCULATE INTERACTIONS *
340 **************************/
342 r20 = _mm_mul_pd(rsq20,rinv20);
344 /* Compute parameters for interactions between i and j atoms */
345 qq20 = _mm_mul_pd(iq2,jq0);
347 /* EWALD ELECTROSTATICS */
349 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
350 ewrt = _mm_mul_pd(r20,ewtabscale);
351 ewitab = _mm_cvttpd_epi32(ewrt);
352 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
353 ewitab = _mm_slli_epi32(ewitab,2);
354 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
355 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
356 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
357 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
358 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
359 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
360 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
361 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
362 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
363 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
365 /* Update potential sum for this i atom from the interaction with this j atom. */
366 velecsum = _mm_add_pd(velecsum,velec);
370 /* Calculate temporary vectorial force */
371 tx = _mm_mul_pd(fscal,dx20);
372 ty = _mm_mul_pd(fscal,dy20);
373 tz = _mm_mul_pd(fscal,dz20);
375 /* Update vectorial force */
376 fix2 = _mm_add_pd(fix2,tx);
377 fiy2 = _mm_add_pd(fiy2,ty);
378 fiz2 = _mm_add_pd(fiz2,tz);
380 fjx0 = _mm_add_pd(fjx0,tx);
381 fjy0 = _mm_add_pd(fjy0,ty);
382 fjz0 = _mm_add_pd(fjz0,tz);
384 /**************************
385 * CALCULATE INTERACTIONS *
386 **************************/
388 r30 = _mm_mul_pd(rsq30,rinv30);
390 /* Compute parameters for interactions between i and j atoms */
391 qq30 = _mm_mul_pd(iq3,jq0);
393 /* EWALD ELECTROSTATICS */
395 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
396 ewrt = _mm_mul_pd(r30,ewtabscale);
397 ewitab = _mm_cvttpd_epi32(ewrt);
398 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
399 ewitab = _mm_slli_epi32(ewitab,2);
400 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
401 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
402 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
403 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
404 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
405 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
406 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
407 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
408 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
409 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
411 /* Update potential sum for this i atom from the interaction with this j atom. */
412 velecsum = _mm_add_pd(velecsum,velec);
416 /* Calculate temporary vectorial force */
417 tx = _mm_mul_pd(fscal,dx30);
418 ty = _mm_mul_pd(fscal,dy30);
419 tz = _mm_mul_pd(fscal,dz30);
421 /* Update vectorial force */
422 fix3 = _mm_add_pd(fix3,tx);
423 fiy3 = _mm_add_pd(fiy3,ty);
424 fiz3 = _mm_add_pd(fiz3,tz);
426 fjx0 = _mm_add_pd(fjx0,tx);
427 fjy0 = _mm_add_pd(fjy0,ty);
428 fjz0 = _mm_add_pd(fjz0,tz);
430 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
432 /* Inner loop uses 177 flops */
439 j_coord_offsetA = DIM*jnrA;
441 /* load j atom coordinates */
442 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
445 /* Calculate displacement vector */
446 dx00 = _mm_sub_pd(ix0,jx0);
447 dy00 = _mm_sub_pd(iy0,jy0);
448 dz00 = _mm_sub_pd(iz0,jz0);
449 dx10 = _mm_sub_pd(ix1,jx0);
450 dy10 = _mm_sub_pd(iy1,jy0);
451 dz10 = _mm_sub_pd(iz1,jz0);
452 dx20 = _mm_sub_pd(ix2,jx0);
453 dy20 = _mm_sub_pd(iy2,jy0);
454 dz20 = _mm_sub_pd(iz2,jz0);
455 dx30 = _mm_sub_pd(ix3,jx0);
456 dy30 = _mm_sub_pd(iy3,jy0);
457 dz30 = _mm_sub_pd(iz3,jz0);
459 /* Calculate squared distance and things based on it */
460 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
461 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
462 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
463 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
465 rinv00 = gmx_mm_invsqrt_pd(rsq00);
466 rinv10 = gmx_mm_invsqrt_pd(rsq10);
467 rinv20 = gmx_mm_invsqrt_pd(rsq20);
468 rinv30 = gmx_mm_invsqrt_pd(rsq30);
470 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
471 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
472 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
473 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
475 /* Load parameters for j particles */
476 jq0 = _mm_load_sd(charge+jnrA+0);
477 vdwjidx0A = 2*vdwtype[jnrA+0];
479 fjx0 = _mm_setzero_pd();
480 fjy0 = _mm_setzero_pd();
481 fjz0 = _mm_setzero_pd();
483 /**************************
484 * CALCULATE INTERACTIONS *
485 **************************/
487 r00 = _mm_mul_pd(rsq00,rinv00);
489 /* Compute parameters for interactions between i and j atoms */
490 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
492 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
494 /* Analytical LJ-PME */
495 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
496 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
497 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
498 exponent = gmx_simd_exp_d(ewcljrsq);
499 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
500 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
501 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
502 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
503 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
504 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
505 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
506 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);
508 /* Update potential sum for this i atom from the interaction with this j atom. */
509 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
510 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
514 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
516 /* Calculate temporary vectorial force */
517 tx = _mm_mul_pd(fscal,dx00);
518 ty = _mm_mul_pd(fscal,dy00);
519 tz = _mm_mul_pd(fscal,dz00);
521 /* Update vectorial force */
522 fix0 = _mm_add_pd(fix0,tx);
523 fiy0 = _mm_add_pd(fiy0,ty);
524 fiz0 = _mm_add_pd(fiz0,tz);
526 fjx0 = _mm_add_pd(fjx0,tx);
527 fjy0 = _mm_add_pd(fjy0,ty);
528 fjz0 = _mm_add_pd(fjz0,tz);
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 r10 = _mm_mul_pd(rsq10,rinv10);
536 /* Compute parameters for interactions between i and j atoms */
537 qq10 = _mm_mul_pd(iq1,jq0);
539 /* EWALD ELECTROSTATICS */
541 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
542 ewrt = _mm_mul_pd(r10,ewtabscale);
543 ewitab = _mm_cvttpd_epi32(ewrt);
544 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
545 ewitab = _mm_slli_epi32(ewitab,2);
546 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
547 ewtabD = _mm_setzero_pd();
548 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
549 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
550 ewtabFn = _mm_setzero_pd();
551 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
552 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
553 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
554 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
555 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
557 /* Update potential sum for this i atom from the interaction with this j atom. */
558 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
559 velecsum = _mm_add_pd(velecsum,velec);
563 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
565 /* Calculate temporary vectorial force */
566 tx = _mm_mul_pd(fscal,dx10);
567 ty = _mm_mul_pd(fscal,dy10);
568 tz = _mm_mul_pd(fscal,dz10);
570 /* Update vectorial force */
571 fix1 = _mm_add_pd(fix1,tx);
572 fiy1 = _mm_add_pd(fiy1,ty);
573 fiz1 = _mm_add_pd(fiz1,tz);
575 fjx0 = _mm_add_pd(fjx0,tx);
576 fjy0 = _mm_add_pd(fjy0,ty);
577 fjz0 = _mm_add_pd(fjz0,tz);
579 /**************************
580 * CALCULATE INTERACTIONS *
581 **************************/
583 r20 = _mm_mul_pd(rsq20,rinv20);
585 /* Compute parameters for interactions between i and j atoms */
586 qq20 = _mm_mul_pd(iq2,jq0);
588 /* EWALD ELECTROSTATICS */
590 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
591 ewrt = _mm_mul_pd(r20,ewtabscale);
592 ewitab = _mm_cvttpd_epi32(ewrt);
593 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
594 ewitab = _mm_slli_epi32(ewitab,2);
595 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
596 ewtabD = _mm_setzero_pd();
597 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
598 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
599 ewtabFn = _mm_setzero_pd();
600 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
601 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
602 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
603 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
604 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
606 /* Update potential sum for this i atom from the interaction with this j atom. */
607 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
608 velecsum = _mm_add_pd(velecsum,velec);
612 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
614 /* Calculate temporary vectorial force */
615 tx = _mm_mul_pd(fscal,dx20);
616 ty = _mm_mul_pd(fscal,dy20);
617 tz = _mm_mul_pd(fscal,dz20);
619 /* Update vectorial force */
620 fix2 = _mm_add_pd(fix2,tx);
621 fiy2 = _mm_add_pd(fiy2,ty);
622 fiz2 = _mm_add_pd(fiz2,tz);
624 fjx0 = _mm_add_pd(fjx0,tx);
625 fjy0 = _mm_add_pd(fjy0,ty);
626 fjz0 = _mm_add_pd(fjz0,tz);
628 /**************************
629 * CALCULATE INTERACTIONS *
630 **************************/
632 r30 = _mm_mul_pd(rsq30,rinv30);
634 /* Compute parameters for interactions between i and j atoms */
635 qq30 = _mm_mul_pd(iq3,jq0);
637 /* EWALD ELECTROSTATICS */
639 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
640 ewrt = _mm_mul_pd(r30,ewtabscale);
641 ewitab = _mm_cvttpd_epi32(ewrt);
642 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
643 ewitab = _mm_slli_epi32(ewitab,2);
644 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
645 ewtabD = _mm_setzero_pd();
646 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
647 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
648 ewtabFn = _mm_setzero_pd();
649 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
650 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
651 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
652 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
653 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
655 /* Update potential sum for this i atom from the interaction with this j atom. */
656 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
657 velecsum = _mm_add_pd(velecsum,velec);
661 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
663 /* Calculate temporary vectorial force */
664 tx = _mm_mul_pd(fscal,dx30);
665 ty = _mm_mul_pd(fscal,dy30);
666 tz = _mm_mul_pd(fscal,dz30);
668 /* Update vectorial force */
669 fix3 = _mm_add_pd(fix3,tx);
670 fiy3 = _mm_add_pd(fiy3,ty);
671 fiz3 = _mm_add_pd(fiz3,tz);
673 fjx0 = _mm_add_pd(fjx0,tx);
674 fjy0 = _mm_add_pd(fjy0,ty);
675 fjz0 = _mm_add_pd(fjz0,tz);
677 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
679 /* Inner loop uses 177 flops */
682 /* End of innermost loop */
684 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
685 f+i_coord_offset,fshift+i_shift_offset);
688 /* Update potential energies */
689 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
690 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
692 /* Increment number of inner iterations */
693 inneriter += j_index_end - j_index_start;
695 /* Outer loop uses 26 flops */
698 /* Increment number of outer iterations */
701 /* Update outer/inner flops */
703 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*177);
706 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse2_double
707 * Electrostatics interaction: Ewald
708 * VdW interaction: LJEwald
709 * Geometry: Water4-Particle
710 * Calculate force/pot: Force
713 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse2_double
714 (t_nblist * gmx_restrict nlist,
715 rvec * gmx_restrict xx,
716 rvec * gmx_restrict ff,
717 t_forcerec * gmx_restrict fr,
718 t_mdatoms * gmx_restrict mdatoms,
719 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
720 t_nrnb * gmx_restrict nrnb)
722 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
723 * just 0 for non-waters.
724 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
725 * jnr indices corresponding to data put in the four positions in the SIMD register.
727 int i_shift_offset,i_coord_offset,outeriter,inneriter;
728 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
730 int j_coord_offsetA,j_coord_offsetB;
731 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
733 real *shiftvec,*fshift,*x,*f;
734 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
736 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
738 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
740 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
742 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
743 int vdwjidx0A,vdwjidx0B;
744 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
745 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
746 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
747 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
748 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
749 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
752 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
755 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
756 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
761 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
763 __m128d one_half = _mm_set1_pd(0.5);
764 __m128d minus_one = _mm_set1_pd(-1.0);
766 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
768 __m128d dummy_mask,cutoff_mask;
769 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
770 __m128d one = _mm_set1_pd(1.0);
771 __m128d two = _mm_set1_pd(2.0);
777 jindex = nlist->jindex;
779 shiftidx = nlist->shift;
781 shiftvec = fr->shift_vec[0];
782 fshift = fr->fshift[0];
783 facel = _mm_set1_pd(fr->epsfac);
784 charge = mdatoms->chargeA;
785 nvdwtype = fr->ntype;
787 vdwtype = mdatoms->typeA;
788 vdwgridparam = fr->ljpme_c6grid;
789 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
790 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
791 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
793 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
794 ewtab = fr->ic->tabq_coul_F;
795 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
796 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
798 /* Setup water-specific parameters */
799 inr = nlist->iinr[0];
800 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
801 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
802 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
803 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
805 /* Avoid stupid compiler warnings */
813 /* Start outer loop over neighborlists */
814 for(iidx=0; iidx<nri; iidx++)
816 /* Load shift vector for this list */
817 i_shift_offset = DIM*shiftidx[iidx];
819 /* Load limits for loop over neighbors */
820 j_index_start = jindex[iidx];
821 j_index_end = jindex[iidx+1];
823 /* Get outer coordinate index */
825 i_coord_offset = DIM*inr;
827 /* Load i particle coords and add shift vector */
828 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
829 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
831 fix0 = _mm_setzero_pd();
832 fiy0 = _mm_setzero_pd();
833 fiz0 = _mm_setzero_pd();
834 fix1 = _mm_setzero_pd();
835 fiy1 = _mm_setzero_pd();
836 fiz1 = _mm_setzero_pd();
837 fix2 = _mm_setzero_pd();
838 fiy2 = _mm_setzero_pd();
839 fiz2 = _mm_setzero_pd();
840 fix3 = _mm_setzero_pd();
841 fiy3 = _mm_setzero_pd();
842 fiz3 = _mm_setzero_pd();
844 /* Start inner kernel loop */
845 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
848 /* Get j neighbor index, and coordinate index */
851 j_coord_offsetA = DIM*jnrA;
852 j_coord_offsetB = DIM*jnrB;
854 /* load j atom coordinates */
855 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
858 /* Calculate displacement vector */
859 dx00 = _mm_sub_pd(ix0,jx0);
860 dy00 = _mm_sub_pd(iy0,jy0);
861 dz00 = _mm_sub_pd(iz0,jz0);
862 dx10 = _mm_sub_pd(ix1,jx0);
863 dy10 = _mm_sub_pd(iy1,jy0);
864 dz10 = _mm_sub_pd(iz1,jz0);
865 dx20 = _mm_sub_pd(ix2,jx0);
866 dy20 = _mm_sub_pd(iy2,jy0);
867 dz20 = _mm_sub_pd(iz2,jz0);
868 dx30 = _mm_sub_pd(ix3,jx0);
869 dy30 = _mm_sub_pd(iy3,jy0);
870 dz30 = _mm_sub_pd(iz3,jz0);
872 /* Calculate squared distance and things based on it */
873 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
874 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
875 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
876 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
878 rinv00 = gmx_mm_invsqrt_pd(rsq00);
879 rinv10 = gmx_mm_invsqrt_pd(rsq10);
880 rinv20 = gmx_mm_invsqrt_pd(rsq20);
881 rinv30 = gmx_mm_invsqrt_pd(rsq30);
883 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
884 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
885 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
886 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
888 /* Load parameters for j particles */
889 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
890 vdwjidx0A = 2*vdwtype[jnrA+0];
891 vdwjidx0B = 2*vdwtype[jnrB+0];
893 fjx0 = _mm_setzero_pd();
894 fjy0 = _mm_setzero_pd();
895 fjz0 = _mm_setzero_pd();
897 /**************************
898 * CALCULATE INTERACTIONS *
899 **************************/
901 r00 = _mm_mul_pd(rsq00,rinv00);
903 /* Compute parameters for interactions between i and j atoms */
904 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
905 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
907 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
908 vdwgridparam+vdwioffset0+vdwjidx0B);
910 /* Analytical LJ-PME */
911 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
912 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
913 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
914 exponent = gmx_simd_exp_d(ewcljrsq);
915 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
916 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
917 /* f6A = 6 * C6grid * (1 - poly) */
918 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
919 /* f6B = C6grid * exponent * beta^6 */
920 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
921 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
922 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);
926 /* Calculate temporary vectorial force */
927 tx = _mm_mul_pd(fscal,dx00);
928 ty = _mm_mul_pd(fscal,dy00);
929 tz = _mm_mul_pd(fscal,dz00);
931 /* Update vectorial force */
932 fix0 = _mm_add_pd(fix0,tx);
933 fiy0 = _mm_add_pd(fiy0,ty);
934 fiz0 = _mm_add_pd(fiz0,tz);
936 fjx0 = _mm_add_pd(fjx0,tx);
937 fjy0 = _mm_add_pd(fjy0,ty);
938 fjz0 = _mm_add_pd(fjz0,tz);
940 /**************************
941 * CALCULATE INTERACTIONS *
942 **************************/
944 r10 = _mm_mul_pd(rsq10,rinv10);
946 /* Compute parameters for interactions between i and j atoms */
947 qq10 = _mm_mul_pd(iq1,jq0);
949 /* EWALD ELECTROSTATICS */
951 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
952 ewrt = _mm_mul_pd(r10,ewtabscale);
953 ewitab = _mm_cvttpd_epi32(ewrt);
954 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
955 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
957 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
958 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
962 /* Calculate temporary vectorial force */
963 tx = _mm_mul_pd(fscal,dx10);
964 ty = _mm_mul_pd(fscal,dy10);
965 tz = _mm_mul_pd(fscal,dz10);
967 /* Update vectorial force */
968 fix1 = _mm_add_pd(fix1,tx);
969 fiy1 = _mm_add_pd(fiy1,ty);
970 fiz1 = _mm_add_pd(fiz1,tz);
972 fjx0 = _mm_add_pd(fjx0,tx);
973 fjy0 = _mm_add_pd(fjy0,ty);
974 fjz0 = _mm_add_pd(fjz0,tz);
976 /**************************
977 * CALCULATE INTERACTIONS *
978 **************************/
980 r20 = _mm_mul_pd(rsq20,rinv20);
982 /* Compute parameters for interactions between i and j atoms */
983 qq20 = _mm_mul_pd(iq2,jq0);
985 /* EWALD ELECTROSTATICS */
987 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
988 ewrt = _mm_mul_pd(r20,ewtabscale);
989 ewitab = _mm_cvttpd_epi32(ewrt);
990 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
991 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
993 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
994 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
998 /* Calculate temporary vectorial force */
999 tx = _mm_mul_pd(fscal,dx20);
1000 ty = _mm_mul_pd(fscal,dy20);
1001 tz = _mm_mul_pd(fscal,dz20);
1003 /* Update vectorial force */
1004 fix2 = _mm_add_pd(fix2,tx);
1005 fiy2 = _mm_add_pd(fiy2,ty);
1006 fiz2 = _mm_add_pd(fiz2,tz);
1008 fjx0 = _mm_add_pd(fjx0,tx);
1009 fjy0 = _mm_add_pd(fjy0,ty);
1010 fjz0 = _mm_add_pd(fjz0,tz);
1012 /**************************
1013 * CALCULATE INTERACTIONS *
1014 **************************/
1016 r30 = _mm_mul_pd(rsq30,rinv30);
1018 /* Compute parameters for interactions between i and j atoms */
1019 qq30 = _mm_mul_pd(iq3,jq0);
1021 /* EWALD ELECTROSTATICS */
1023 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1024 ewrt = _mm_mul_pd(r30,ewtabscale);
1025 ewitab = _mm_cvttpd_epi32(ewrt);
1026 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1027 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1029 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1030 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1034 /* Calculate temporary vectorial force */
1035 tx = _mm_mul_pd(fscal,dx30);
1036 ty = _mm_mul_pd(fscal,dy30);
1037 tz = _mm_mul_pd(fscal,dz30);
1039 /* Update vectorial force */
1040 fix3 = _mm_add_pd(fix3,tx);
1041 fiy3 = _mm_add_pd(fiy3,ty);
1042 fiz3 = _mm_add_pd(fiz3,tz);
1044 fjx0 = _mm_add_pd(fjx0,tx);
1045 fjy0 = _mm_add_pd(fjy0,ty);
1046 fjz0 = _mm_add_pd(fjz0,tz);
1048 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1050 /* Inner loop uses 157 flops */
1053 if(jidx<j_index_end)
1057 j_coord_offsetA = DIM*jnrA;
1059 /* load j atom coordinates */
1060 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1063 /* Calculate displacement vector */
1064 dx00 = _mm_sub_pd(ix0,jx0);
1065 dy00 = _mm_sub_pd(iy0,jy0);
1066 dz00 = _mm_sub_pd(iz0,jz0);
1067 dx10 = _mm_sub_pd(ix1,jx0);
1068 dy10 = _mm_sub_pd(iy1,jy0);
1069 dz10 = _mm_sub_pd(iz1,jz0);
1070 dx20 = _mm_sub_pd(ix2,jx0);
1071 dy20 = _mm_sub_pd(iy2,jy0);
1072 dz20 = _mm_sub_pd(iz2,jz0);
1073 dx30 = _mm_sub_pd(ix3,jx0);
1074 dy30 = _mm_sub_pd(iy3,jy0);
1075 dz30 = _mm_sub_pd(iz3,jz0);
1077 /* Calculate squared distance and things based on it */
1078 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1079 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1080 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1081 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1083 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1084 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1085 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1086 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1088 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1089 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1090 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1091 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1093 /* Load parameters for j particles */
1094 jq0 = _mm_load_sd(charge+jnrA+0);
1095 vdwjidx0A = 2*vdwtype[jnrA+0];
1097 fjx0 = _mm_setzero_pd();
1098 fjy0 = _mm_setzero_pd();
1099 fjz0 = _mm_setzero_pd();
1101 /**************************
1102 * CALCULATE INTERACTIONS *
1103 **************************/
1105 r00 = _mm_mul_pd(rsq00,rinv00);
1107 /* Compute parameters for interactions between i and j atoms */
1108 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1110 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1112 /* Analytical LJ-PME */
1113 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1114 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1115 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1116 exponent = gmx_simd_exp_d(ewcljrsq);
1117 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1118 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1119 /* f6A = 6 * C6grid * (1 - poly) */
1120 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1121 /* f6B = C6grid * exponent * beta^6 */
1122 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1123 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1124 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);
1128 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1130 /* Calculate temporary vectorial force */
1131 tx = _mm_mul_pd(fscal,dx00);
1132 ty = _mm_mul_pd(fscal,dy00);
1133 tz = _mm_mul_pd(fscal,dz00);
1135 /* Update vectorial force */
1136 fix0 = _mm_add_pd(fix0,tx);
1137 fiy0 = _mm_add_pd(fiy0,ty);
1138 fiz0 = _mm_add_pd(fiz0,tz);
1140 fjx0 = _mm_add_pd(fjx0,tx);
1141 fjy0 = _mm_add_pd(fjy0,ty);
1142 fjz0 = _mm_add_pd(fjz0,tz);
1144 /**************************
1145 * CALCULATE INTERACTIONS *
1146 **************************/
1148 r10 = _mm_mul_pd(rsq10,rinv10);
1150 /* Compute parameters for interactions between i and j atoms */
1151 qq10 = _mm_mul_pd(iq1,jq0);
1153 /* EWALD ELECTROSTATICS */
1155 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1156 ewrt = _mm_mul_pd(r10,ewtabscale);
1157 ewitab = _mm_cvttpd_epi32(ewrt);
1158 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1159 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1160 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1161 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1165 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1167 /* Calculate temporary vectorial force */
1168 tx = _mm_mul_pd(fscal,dx10);
1169 ty = _mm_mul_pd(fscal,dy10);
1170 tz = _mm_mul_pd(fscal,dz10);
1172 /* Update vectorial force */
1173 fix1 = _mm_add_pd(fix1,tx);
1174 fiy1 = _mm_add_pd(fiy1,ty);
1175 fiz1 = _mm_add_pd(fiz1,tz);
1177 fjx0 = _mm_add_pd(fjx0,tx);
1178 fjy0 = _mm_add_pd(fjy0,ty);
1179 fjz0 = _mm_add_pd(fjz0,tz);
1181 /**************************
1182 * CALCULATE INTERACTIONS *
1183 **************************/
1185 r20 = _mm_mul_pd(rsq20,rinv20);
1187 /* Compute parameters for interactions between i and j atoms */
1188 qq20 = _mm_mul_pd(iq2,jq0);
1190 /* EWALD ELECTROSTATICS */
1192 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1193 ewrt = _mm_mul_pd(r20,ewtabscale);
1194 ewitab = _mm_cvttpd_epi32(ewrt);
1195 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1196 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1197 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1198 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1202 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1204 /* Calculate temporary vectorial force */
1205 tx = _mm_mul_pd(fscal,dx20);
1206 ty = _mm_mul_pd(fscal,dy20);
1207 tz = _mm_mul_pd(fscal,dz20);
1209 /* Update vectorial force */
1210 fix2 = _mm_add_pd(fix2,tx);
1211 fiy2 = _mm_add_pd(fiy2,ty);
1212 fiz2 = _mm_add_pd(fiz2,tz);
1214 fjx0 = _mm_add_pd(fjx0,tx);
1215 fjy0 = _mm_add_pd(fjy0,ty);
1216 fjz0 = _mm_add_pd(fjz0,tz);
1218 /**************************
1219 * CALCULATE INTERACTIONS *
1220 **************************/
1222 r30 = _mm_mul_pd(rsq30,rinv30);
1224 /* Compute parameters for interactions between i and j atoms */
1225 qq30 = _mm_mul_pd(iq3,jq0);
1227 /* EWALD ELECTROSTATICS */
1229 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1230 ewrt = _mm_mul_pd(r30,ewtabscale);
1231 ewitab = _mm_cvttpd_epi32(ewrt);
1232 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1233 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1234 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1235 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1239 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1241 /* Calculate temporary vectorial force */
1242 tx = _mm_mul_pd(fscal,dx30);
1243 ty = _mm_mul_pd(fscal,dy30);
1244 tz = _mm_mul_pd(fscal,dz30);
1246 /* Update vectorial force */
1247 fix3 = _mm_add_pd(fix3,tx);
1248 fiy3 = _mm_add_pd(fiy3,ty);
1249 fiz3 = _mm_add_pd(fiz3,tz);
1251 fjx0 = _mm_add_pd(fjx0,tx);
1252 fjy0 = _mm_add_pd(fjy0,ty);
1253 fjz0 = _mm_add_pd(fjz0,tz);
1255 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1257 /* Inner loop uses 157 flops */
1260 /* End of innermost loop */
1262 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1263 f+i_coord_offset,fshift+i_shift_offset);
1265 /* Increment number of inner iterations */
1266 inneriter += j_index_end - j_index_start;
1268 /* Outer loop uses 24 flops */
1271 /* Increment number of outer iterations */
1274 /* Update outer/inner flops */
1276 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*157);