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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water4-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
87 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
88 int vdwjidx0A,vdwjidx0B;
89 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
90 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
91 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
92 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
93 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
94 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
97 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
100 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
101 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
106 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
108 __m128d one_half = _mm_set1_pd(0.5);
109 __m128d minus_one = _mm_set1_pd(-1.0);
111 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
113 __m128d dummy_mask,cutoff_mask;
114 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
115 __m128d one = _mm_set1_pd(1.0);
116 __m128d two = _mm_set1_pd(2.0);
122 jindex = nlist->jindex;
124 shiftidx = nlist->shift;
126 shiftvec = fr->shift_vec[0];
127 fshift = fr->fshift[0];
128 facel = _mm_set1_pd(fr->epsfac);
129 charge = mdatoms->chargeA;
130 nvdwtype = fr->ntype;
132 vdwtype = mdatoms->typeA;
133 vdwgridparam = fr->ljpme_c6grid;
134 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
135 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
136 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
138 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
139 ewtab = fr->ic->tabq_coul_FDV0;
140 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
141 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
143 /* Setup water-specific parameters */
144 inr = nlist->iinr[0];
145 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
146 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
147 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
148 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
150 /* 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);
255 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
256 vdwgridparam+vdwioffset0+vdwjidx0B);
258 /* Analytical LJ-PME */
259 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
260 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
261 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
262 exponent = gmx_simd_exp_d(ewcljrsq);
263 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
264 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
265 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
266 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
267 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
268 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
269 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
270 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);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
277 /* Calculate temporary vectorial force */
278 tx = _mm_mul_pd(fscal,dx00);
279 ty = _mm_mul_pd(fscal,dy00);
280 tz = _mm_mul_pd(fscal,dz00);
282 /* Update vectorial force */
283 fix0 = _mm_add_pd(fix0,tx);
284 fiy0 = _mm_add_pd(fiy0,ty);
285 fiz0 = _mm_add_pd(fiz0,tz);
287 fjx0 = _mm_add_pd(fjx0,tx);
288 fjy0 = _mm_add_pd(fjy0,ty);
289 fjz0 = _mm_add_pd(fjz0,tz);
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 r10 = _mm_mul_pd(rsq10,rinv10);
297 /* Compute parameters for interactions between i and j atoms */
298 qq10 = _mm_mul_pd(iq1,jq0);
300 /* EWALD ELECTROSTATICS */
302 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
303 ewrt = _mm_mul_pd(r10,ewtabscale);
304 ewitab = _mm_cvttpd_epi32(ewrt);
305 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
306 ewitab = _mm_slli_epi32(ewitab,2);
307 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
308 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
309 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
310 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
311 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
312 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
313 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
314 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
315 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
316 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
318 /* Update potential sum for this i atom from the interaction with this j atom. */
319 velecsum = _mm_add_pd(velecsum,velec);
323 /* Calculate temporary vectorial force */
324 tx = _mm_mul_pd(fscal,dx10);
325 ty = _mm_mul_pd(fscal,dy10);
326 tz = _mm_mul_pd(fscal,dz10);
328 /* Update vectorial force */
329 fix1 = _mm_add_pd(fix1,tx);
330 fiy1 = _mm_add_pd(fiy1,ty);
331 fiz1 = _mm_add_pd(fiz1,tz);
333 fjx0 = _mm_add_pd(fjx0,tx);
334 fjy0 = _mm_add_pd(fjy0,ty);
335 fjz0 = _mm_add_pd(fjz0,tz);
337 /**************************
338 * CALCULATE INTERACTIONS *
339 **************************/
341 r20 = _mm_mul_pd(rsq20,rinv20);
343 /* Compute parameters for interactions between i and j atoms */
344 qq20 = _mm_mul_pd(iq2,jq0);
346 /* EWALD ELECTROSTATICS */
348 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
349 ewrt = _mm_mul_pd(r20,ewtabscale);
350 ewitab = _mm_cvttpd_epi32(ewrt);
351 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
352 ewitab = _mm_slli_epi32(ewitab,2);
353 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
354 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
355 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
356 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
357 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
358 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
359 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
360 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
361 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
362 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
364 /* Update potential sum for this i atom from the interaction with this j atom. */
365 velecsum = _mm_add_pd(velecsum,velec);
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_pd(fscal,dx20);
371 ty = _mm_mul_pd(fscal,dy20);
372 tz = _mm_mul_pd(fscal,dz20);
374 /* Update vectorial force */
375 fix2 = _mm_add_pd(fix2,tx);
376 fiy2 = _mm_add_pd(fiy2,ty);
377 fiz2 = _mm_add_pd(fiz2,tz);
379 fjx0 = _mm_add_pd(fjx0,tx);
380 fjy0 = _mm_add_pd(fjy0,ty);
381 fjz0 = _mm_add_pd(fjz0,tz);
383 /**************************
384 * CALCULATE INTERACTIONS *
385 **************************/
387 r30 = _mm_mul_pd(rsq30,rinv30);
389 /* Compute parameters for interactions between i and j atoms */
390 qq30 = _mm_mul_pd(iq3,jq0);
392 /* EWALD ELECTROSTATICS */
394 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
395 ewrt = _mm_mul_pd(r30,ewtabscale);
396 ewitab = _mm_cvttpd_epi32(ewrt);
397 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
398 ewitab = _mm_slli_epi32(ewitab,2);
399 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
400 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
401 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
402 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
403 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
404 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
405 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
406 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
407 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
408 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
410 /* Update potential sum for this i atom from the interaction with this j atom. */
411 velecsum = _mm_add_pd(velecsum,velec);
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_pd(fscal,dx30);
417 ty = _mm_mul_pd(fscal,dy30);
418 tz = _mm_mul_pd(fscal,dz30);
420 /* Update vectorial force */
421 fix3 = _mm_add_pd(fix3,tx);
422 fiy3 = _mm_add_pd(fiy3,ty);
423 fiz3 = _mm_add_pd(fiz3,tz);
425 fjx0 = _mm_add_pd(fjx0,tx);
426 fjy0 = _mm_add_pd(fjy0,ty);
427 fjz0 = _mm_add_pd(fjz0,tz);
429 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
431 /* Inner loop uses 177 flops */
438 j_coord_offsetA = DIM*jnrA;
440 /* load j atom coordinates */
441 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
444 /* Calculate displacement vector */
445 dx00 = _mm_sub_pd(ix0,jx0);
446 dy00 = _mm_sub_pd(iy0,jy0);
447 dz00 = _mm_sub_pd(iz0,jz0);
448 dx10 = _mm_sub_pd(ix1,jx0);
449 dy10 = _mm_sub_pd(iy1,jy0);
450 dz10 = _mm_sub_pd(iz1,jz0);
451 dx20 = _mm_sub_pd(ix2,jx0);
452 dy20 = _mm_sub_pd(iy2,jy0);
453 dz20 = _mm_sub_pd(iz2,jz0);
454 dx30 = _mm_sub_pd(ix3,jx0);
455 dy30 = _mm_sub_pd(iy3,jy0);
456 dz30 = _mm_sub_pd(iz3,jz0);
458 /* Calculate squared distance and things based on it */
459 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
460 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
461 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
462 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
464 rinv00 = gmx_mm_invsqrt_pd(rsq00);
465 rinv10 = gmx_mm_invsqrt_pd(rsq10);
466 rinv20 = gmx_mm_invsqrt_pd(rsq20);
467 rinv30 = gmx_mm_invsqrt_pd(rsq30);
469 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
470 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
471 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
472 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
474 /* Load parameters for j particles */
475 jq0 = _mm_load_sd(charge+jnrA+0);
476 vdwjidx0A = 2*vdwtype[jnrA+0];
478 fjx0 = _mm_setzero_pd();
479 fjy0 = _mm_setzero_pd();
480 fjz0 = _mm_setzero_pd();
482 /**************************
483 * CALCULATE INTERACTIONS *
484 **************************/
486 r00 = _mm_mul_pd(rsq00,rinv00);
488 /* Compute parameters for interactions between i and j atoms */
489 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
491 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
493 /* Analytical LJ-PME */
494 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
495 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
496 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
497 exponent = gmx_simd_exp_d(ewcljrsq);
498 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
499 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
500 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
501 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
502 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
503 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
504 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
505 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);
507 /* Update potential sum for this i atom from the interaction with this j atom. */
508 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
509 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
513 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
515 /* Calculate temporary vectorial force */
516 tx = _mm_mul_pd(fscal,dx00);
517 ty = _mm_mul_pd(fscal,dy00);
518 tz = _mm_mul_pd(fscal,dz00);
520 /* Update vectorial force */
521 fix0 = _mm_add_pd(fix0,tx);
522 fiy0 = _mm_add_pd(fiy0,ty);
523 fiz0 = _mm_add_pd(fiz0,tz);
525 fjx0 = _mm_add_pd(fjx0,tx);
526 fjy0 = _mm_add_pd(fjy0,ty);
527 fjz0 = _mm_add_pd(fjz0,tz);
529 /**************************
530 * CALCULATE INTERACTIONS *
531 **************************/
533 r10 = _mm_mul_pd(rsq10,rinv10);
535 /* Compute parameters for interactions between i and j atoms */
536 qq10 = _mm_mul_pd(iq1,jq0);
538 /* EWALD ELECTROSTATICS */
540 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
541 ewrt = _mm_mul_pd(r10,ewtabscale);
542 ewitab = _mm_cvttpd_epi32(ewrt);
543 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
544 ewitab = _mm_slli_epi32(ewitab,2);
545 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
546 ewtabD = _mm_setzero_pd();
547 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
548 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
549 ewtabFn = _mm_setzero_pd();
550 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
551 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
552 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
553 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
554 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
556 /* Update potential sum for this i atom from the interaction with this j atom. */
557 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
558 velecsum = _mm_add_pd(velecsum,velec);
562 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
564 /* Calculate temporary vectorial force */
565 tx = _mm_mul_pd(fscal,dx10);
566 ty = _mm_mul_pd(fscal,dy10);
567 tz = _mm_mul_pd(fscal,dz10);
569 /* Update vectorial force */
570 fix1 = _mm_add_pd(fix1,tx);
571 fiy1 = _mm_add_pd(fiy1,ty);
572 fiz1 = _mm_add_pd(fiz1,tz);
574 fjx0 = _mm_add_pd(fjx0,tx);
575 fjy0 = _mm_add_pd(fjy0,ty);
576 fjz0 = _mm_add_pd(fjz0,tz);
578 /**************************
579 * CALCULATE INTERACTIONS *
580 **************************/
582 r20 = _mm_mul_pd(rsq20,rinv20);
584 /* Compute parameters for interactions between i and j atoms */
585 qq20 = _mm_mul_pd(iq2,jq0);
587 /* EWALD ELECTROSTATICS */
589 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
590 ewrt = _mm_mul_pd(r20,ewtabscale);
591 ewitab = _mm_cvttpd_epi32(ewrt);
592 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
593 ewitab = _mm_slli_epi32(ewitab,2);
594 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
595 ewtabD = _mm_setzero_pd();
596 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
597 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
598 ewtabFn = _mm_setzero_pd();
599 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
600 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
601 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
602 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
603 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
607 velecsum = _mm_add_pd(velecsum,velec);
611 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
613 /* Calculate temporary vectorial force */
614 tx = _mm_mul_pd(fscal,dx20);
615 ty = _mm_mul_pd(fscal,dy20);
616 tz = _mm_mul_pd(fscal,dz20);
618 /* Update vectorial force */
619 fix2 = _mm_add_pd(fix2,tx);
620 fiy2 = _mm_add_pd(fiy2,ty);
621 fiz2 = _mm_add_pd(fiz2,tz);
623 fjx0 = _mm_add_pd(fjx0,tx);
624 fjy0 = _mm_add_pd(fjy0,ty);
625 fjz0 = _mm_add_pd(fjz0,tz);
627 /**************************
628 * CALCULATE INTERACTIONS *
629 **************************/
631 r30 = _mm_mul_pd(rsq30,rinv30);
633 /* Compute parameters for interactions between i and j atoms */
634 qq30 = _mm_mul_pd(iq3,jq0);
636 /* EWALD ELECTROSTATICS */
638 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
639 ewrt = _mm_mul_pd(r30,ewtabscale);
640 ewitab = _mm_cvttpd_epi32(ewrt);
641 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
642 ewitab = _mm_slli_epi32(ewitab,2);
643 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
644 ewtabD = _mm_setzero_pd();
645 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
646 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
647 ewtabFn = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
649 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
650 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
651 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
652 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
654 /* Update potential sum for this i atom from the interaction with this j atom. */
655 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
656 velecsum = _mm_add_pd(velecsum,velec);
660 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
662 /* Calculate temporary vectorial force */
663 tx = _mm_mul_pd(fscal,dx30);
664 ty = _mm_mul_pd(fscal,dy30);
665 tz = _mm_mul_pd(fscal,dz30);
667 /* Update vectorial force */
668 fix3 = _mm_add_pd(fix3,tx);
669 fiy3 = _mm_add_pd(fiy3,ty);
670 fiz3 = _mm_add_pd(fiz3,tz);
672 fjx0 = _mm_add_pd(fjx0,tx);
673 fjy0 = _mm_add_pd(fjy0,ty);
674 fjz0 = _mm_add_pd(fjz0,tz);
676 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
678 /* Inner loop uses 177 flops */
681 /* End of innermost loop */
683 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
684 f+i_coord_offset,fshift+i_shift_offset);
687 /* Update potential energies */
688 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
689 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
691 /* Increment number of inner iterations */
692 inneriter += j_index_end - j_index_start;
694 /* Outer loop uses 26 flops */
697 /* Increment number of outer iterations */
700 /* Update outer/inner flops */
702 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*177);
705 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse4_1_double
706 * Electrostatics interaction: Ewald
707 * VdW interaction: LJEwald
708 * Geometry: Water4-Particle
709 * Calculate force/pot: Force
712 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_sse4_1_double
713 (t_nblist * gmx_restrict nlist,
714 rvec * gmx_restrict xx,
715 rvec * gmx_restrict ff,
716 t_forcerec * gmx_restrict fr,
717 t_mdatoms * gmx_restrict mdatoms,
718 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
719 t_nrnb * gmx_restrict nrnb)
721 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
722 * just 0 for non-waters.
723 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
724 * jnr indices corresponding to data put in the four positions in the SIMD register.
726 int i_shift_offset,i_coord_offset,outeriter,inneriter;
727 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
729 int j_coord_offsetA,j_coord_offsetB;
730 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
732 real *shiftvec,*fshift,*x,*f;
733 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
735 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
737 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
739 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
741 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
742 int vdwjidx0A,vdwjidx0B;
743 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
744 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
745 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
746 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
747 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
748 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
751 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
754 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
755 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
760 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
762 __m128d one_half = _mm_set1_pd(0.5);
763 __m128d minus_one = _mm_set1_pd(-1.0);
765 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
767 __m128d dummy_mask,cutoff_mask;
768 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
769 __m128d one = _mm_set1_pd(1.0);
770 __m128d two = _mm_set1_pd(2.0);
776 jindex = nlist->jindex;
778 shiftidx = nlist->shift;
780 shiftvec = fr->shift_vec[0];
781 fshift = fr->fshift[0];
782 facel = _mm_set1_pd(fr->epsfac);
783 charge = mdatoms->chargeA;
784 nvdwtype = fr->ntype;
786 vdwtype = mdatoms->typeA;
787 vdwgridparam = fr->ljpme_c6grid;
788 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
789 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
790 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
792 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
793 ewtab = fr->ic->tabq_coul_F;
794 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
795 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
797 /* Setup water-specific parameters */
798 inr = nlist->iinr[0];
799 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
800 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
801 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
802 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
804 /* Avoid stupid compiler warnings */
812 /* Start outer loop over neighborlists */
813 for(iidx=0; iidx<nri; iidx++)
815 /* Load shift vector for this list */
816 i_shift_offset = DIM*shiftidx[iidx];
818 /* Load limits for loop over neighbors */
819 j_index_start = jindex[iidx];
820 j_index_end = jindex[iidx+1];
822 /* Get outer coordinate index */
824 i_coord_offset = DIM*inr;
826 /* Load i particle coords and add shift vector */
827 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
828 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
830 fix0 = _mm_setzero_pd();
831 fiy0 = _mm_setzero_pd();
832 fiz0 = _mm_setzero_pd();
833 fix1 = _mm_setzero_pd();
834 fiy1 = _mm_setzero_pd();
835 fiz1 = _mm_setzero_pd();
836 fix2 = _mm_setzero_pd();
837 fiy2 = _mm_setzero_pd();
838 fiz2 = _mm_setzero_pd();
839 fix3 = _mm_setzero_pd();
840 fiy3 = _mm_setzero_pd();
841 fiz3 = _mm_setzero_pd();
843 /* Start inner kernel loop */
844 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
847 /* Get j neighbor index, and coordinate index */
850 j_coord_offsetA = DIM*jnrA;
851 j_coord_offsetB = DIM*jnrB;
853 /* load j atom coordinates */
854 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
857 /* Calculate displacement vector */
858 dx00 = _mm_sub_pd(ix0,jx0);
859 dy00 = _mm_sub_pd(iy0,jy0);
860 dz00 = _mm_sub_pd(iz0,jz0);
861 dx10 = _mm_sub_pd(ix1,jx0);
862 dy10 = _mm_sub_pd(iy1,jy0);
863 dz10 = _mm_sub_pd(iz1,jz0);
864 dx20 = _mm_sub_pd(ix2,jx0);
865 dy20 = _mm_sub_pd(iy2,jy0);
866 dz20 = _mm_sub_pd(iz2,jz0);
867 dx30 = _mm_sub_pd(ix3,jx0);
868 dy30 = _mm_sub_pd(iy3,jy0);
869 dz30 = _mm_sub_pd(iz3,jz0);
871 /* Calculate squared distance and things based on it */
872 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
873 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
874 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
875 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
877 rinv00 = gmx_mm_invsqrt_pd(rsq00);
878 rinv10 = gmx_mm_invsqrt_pd(rsq10);
879 rinv20 = gmx_mm_invsqrt_pd(rsq20);
880 rinv30 = gmx_mm_invsqrt_pd(rsq30);
882 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
883 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
884 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
885 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
887 /* Load parameters for j particles */
888 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
889 vdwjidx0A = 2*vdwtype[jnrA+0];
890 vdwjidx0B = 2*vdwtype[jnrB+0];
892 fjx0 = _mm_setzero_pd();
893 fjy0 = _mm_setzero_pd();
894 fjz0 = _mm_setzero_pd();
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 r00 = _mm_mul_pd(rsq00,rinv00);
902 /* Compute parameters for interactions between i and j atoms */
903 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
904 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
905 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
906 vdwgridparam+vdwioffset0+vdwjidx0B);
908 /* Analytical LJ-PME */
909 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
910 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
911 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
912 exponent = gmx_simd_exp_d(ewcljrsq);
913 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
914 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
915 /* f6A = 6 * C6grid * (1 - poly) */
916 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
917 /* f6B = C6grid * exponent * beta^6 */
918 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
919 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
920 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);
924 /* Calculate temporary vectorial force */
925 tx = _mm_mul_pd(fscal,dx00);
926 ty = _mm_mul_pd(fscal,dy00);
927 tz = _mm_mul_pd(fscal,dz00);
929 /* Update vectorial force */
930 fix0 = _mm_add_pd(fix0,tx);
931 fiy0 = _mm_add_pd(fiy0,ty);
932 fiz0 = _mm_add_pd(fiz0,tz);
934 fjx0 = _mm_add_pd(fjx0,tx);
935 fjy0 = _mm_add_pd(fjy0,ty);
936 fjz0 = _mm_add_pd(fjz0,tz);
938 /**************************
939 * CALCULATE INTERACTIONS *
940 **************************/
942 r10 = _mm_mul_pd(rsq10,rinv10);
944 /* Compute parameters for interactions between i and j atoms */
945 qq10 = _mm_mul_pd(iq1,jq0);
947 /* EWALD ELECTROSTATICS */
949 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
950 ewrt = _mm_mul_pd(r10,ewtabscale);
951 ewitab = _mm_cvttpd_epi32(ewrt);
952 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
953 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
955 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
956 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
960 /* Calculate temporary vectorial force */
961 tx = _mm_mul_pd(fscal,dx10);
962 ty = _mm_mul_pd(fscal,dy10);
963 tz = _mm_mul_pd(fscal,dz10);
965 /* Update vectorial force */
966 fix1 = _mm_add_pd(fix1,tx);
967 fiy1 = _mm_add_pd(fiy1,ty);
968 fiz1 = _mm_add_pd(fiz1,tz);
970 fjx0 = _mm_add_pd(fjx0,tx);
971 fjy0 = _mm_add_pd(fjy0,ty);
972 fjz0 = _mm_add_pd(fjz0,tz);
974 /**************************
975 * CALCULATE INTERACTIONS *
976 **************************/
978 r20 = _mm_mul_pd(rsq20,rinv20);
980 /* Compute parameters for interactions between i and j atoms */
981 qq20 = _mm_mul_pd(iq2,jq0);
983 /* EWALD ELECTROSTATICS */
985 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
986 ewrt = _mm_mul_pd(r20,ewtabscale);
987 ewitab = _mm_cvttpd_epi32(ewrt);
988 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
989 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
991 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
992 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
996 /* Calculate temporary vectorial force */
997 tx = _mm_mul_pd(fscal,dx20);
998 ty = _mm_mul_pd(fscal,dy20);
999 tz = _mm_mul_pd(fscal,dz20);
1001 /* Update vectorial force */
1002 fix2 = _mm_add_pd(fix2,tx);
1003 fiy2 = _mm_add_pd(fiy2,ty);
1004 fiz2 = _mm_add_pd(fiz2,tz);
1006 fjx0 = _mm_add_pd(fjx0,tx);
1007 fjy0 = _mm_add_pd(fjy0,ty);
1008 fjz0 = _mm_add_pd(fjz0,tz);
1010 /**************************
1011 * CALCULATE INTERACTIONS *
1012 **************************/
1014 r30 = _mm_mul_pd(rsq30,rinv30);
1016 /* Compute parameters for interactions between i and j atoms */
1017 qq30 = _mm_mul_pd(iq3,jq0);
1019 /* EWALD ELECTROSTATICS */
1021 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1022 ewrt = _mm_mul_pd(r30,ewtabscale);
1023 ewitab = _mm_cvttpd_epi32(ewrt);
1024 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1025 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1027 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1028 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1032 /* Calculate temporary vectorial force */
1033 tx = _mm_mul_pd(fscal,dx30);
1034 ty = _mm_mul_pd(fscal,dy30);
1035 tz = _mm_mul_pd(fscal,dz30);
1037 /* Update vectorial force */
1038 fix3 = _mm_add_pd(fix3,tx);
1039 fiy3 = _mm_add_pd(fiy3,ty);
1040 fiz3 = _mm_add_pd(fiz3,tz);
1042 fjx0 = _mm_add_pd(fjx0,tx);
1043 fjy0 = _mm_add_pd(fjy0,ty);
1044 fjz0 = _mm_add_pd(fjz0,tz);
1046 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1048 /* Inner loop uses 157 flops */
1051 if(jidx<j_index_end)
1055 j_coord_offsetA = DIM*jnrA;
1057 /* load j atom coordinates */
1058 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1061 /* Calculate displacement vector */
1062 dx00 = _mm_sub_pd(ix0,jx0);
1063 dy00 = _mm_sub_pd(iy0,jy0);
1064 dz00 = _mm_sub_pd(iz0,jz0);
1065 dx10 = _mm_sub_pd(ix1,jx0);
1066 dy10 = _mm_sub_pd(iy1,jy0);
1067 dz10 = _mm_sub_pd(iz1,jz0);
1068 dx20 = _mm_sub_pd(ix2,jx0);
1069 dy20 = _mm_sub_pd(iy2,jy0);
1070 dz20 = _mm_sub_pd(iz2,jz0);
1071 dx30 = _mm_sub_pd(ix3,jx0);
1072 dy30 = _mm_sub_pd(iy3,jy0);
1073 dz30 = _mm_sub_pd(iz3,jz0);
1075 /* Calculate squared distance and things based on it */
1076 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1077 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1078 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1079 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1081 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1082 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1083 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1084 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1086 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1087 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1088 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1089 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1091 /* Load parameters for j particles */
1092 jq0 = _mm_load_sd(charge+jnrA+0);
1093 vdwjidx0A = 2*vdwtype[jnrA+0];
1095 fjx0 = _mm_setzero_pd();
1096 fjy0 = _mm_setzero_pd();
1097 fjz0 = _mm_setzero_pd();
1099 /**************************
1100 * CALCULATE INTERACTIONS *
1101 **************************/
1103 r00 = _mm_mul_pd(rsq00,rinv00);
1105 /* Compute parameters for interactions between i and j atoms */
1106 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1108 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1110 /* Analytical LJ-PME */
1111 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1112 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1113 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1114 exponent = gmx_simd_exp_d(ewcljrsq);
1115 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1116 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1117 /* f6A = 6 * C6grid * (1 - poly) */
1118 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1119 /* f6B = C6grid * exponent * beta^6 */
1120 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1121 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1122 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);
1126 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1128 /* Calculate temporary vectorial force */
1129 tx = _mm_mul_pd(fscal,dx00);
1130 ty = _mm_mul_pd(fscal,dy00);
1131 tz = _mm_mul_pd(fscal,dz00);
1133 /* Update vectorial force */
1134 fix0 = _mm_add_pd(fix0,tx);
1135 fiy0 = _mm_add_pd(fiy0,ty);
1136 fiz0 = _mm_add_pd(fiz0,tz);
1138 fjx0 = _mm_add_pd(fjx0,tx);
1139 fjy0 = _mm_add_pd(fjy0,ty);
1140 fjz0 = _mm_add_pd(fjz0,tz);
1142 /**************************
1143 * CALCULATE INTERACTIONS *
1144 **************************/
1146 r10 = _mm_mul_pd(rsq10,rinv10);
1148 /* Compute parameters for interactions between i and j atoms */
1149 qq10 = _mm_mul_pd(iq1,jq0);
1151 /* EWALD ELECTROSTATICS */
1153 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1154 ewrt = _mm_mul_pd(r10,ewtabscale);
1155 ewitab = _mm_cvttpd_epi32(ewrt);
1156 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1157 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1158 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1159 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1163 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1165 /* Calculate temporary vectorial force */
1166 tx = _mm_mul_pd(fscal,dx10);
1167 ty = _mm_mul_pd(fscal,dy10);
1168 tz = _mm_mul_pd(fscal,dz10);
1170 /* Update vectorial force */
1171 fix1 = _mm_add_pd(fix1,tx);
1172 fiy1 = _mm_add_pd(fiy1,ty);
1173 fiz1 = _mm_add_pd(fiz1,tz);
1175 fjx0 = _mm_add_pd(fjx0,tx);
1176 fjy0 = _mm_add_pd(fjy0,ty);
1177 fjz0 = _mm_add_pd(fjz0,tz);
1179 /**************************
1180 * CALCULATE INTERACTIONS *
1181 **************************/
1183 r20 = _mm_mul_pd(rsq20,rinv20);
1185 /* Compute parameters for interactions between i and j atoms */
1186 qq20 = _mm_mul_pd(iq2,jq0);
1188 /* EWALD ELECTROSTATICS */
1190 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1191 ewrt = _mm_mul_pd(r20,ewtabscale);
1192 ewitab = _mm_cvttpd_epi32(ewrt);
1193 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1194 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1195 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1196 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1200 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1202 /* Calculate temporary vectorial force */
1203 tx = _mm_mul_pd(fscal,dx20);
1204 ty = _mm_mul_pd(fscal,dy20);
1205 tz = _mm_mul_pd(fscal,dz20);
1207 /* Update vectorial force */
1208 fix2 = _mm_add_pd(fix2,tx);
1209 fiy2 = _mm_add_pd(fiy2,ty);
1210 fiz2 = _mm_add_pd(fiz2,tz);
1212 fjx0 = _mm_add_pd(fjx0,tx);
1213 fjy0 = _mm_add_pd(fjy0,ty);
1214 fjz0 = _mm_add_pd(fjz0,tz);
1216 /**************************
1217 * CALCULATE INTERACTIONS *
1218 **************************/
1220 r30 = _mm_mul_pd(rsq30,rinv30);
1222 /* Compute parameters for interactions between i and j atoms */
1223 qq30 = _mm_mul_pd(iq3,jq0);
1225 /* EWALD ELECTROSTATICS */
1227 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1228 ewrt = _mm_mul_pd(r30,ewtabscale);
1229 ewitab = _mm_cvttpd_epi32(ewrt);
1230 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1231 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1232 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1233 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1237 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1239 /* Calculate temporary vectorial force */
1240 tx = _mm_mul_pd(fscal,dx30);
1241 ty = _mm_mul_pd(fscal,dy30);
1242 tz = _mm_mul_pd(fscal,dz30);
1244 /* Update vectorial force */
1245 fix3 = _mm_add_pd(fix3,tx);
1246 fiy3 = _mm_add_pd(fiy3,ty);
1247 fiz3 = _mm_add_pd(fiz3,tz);
1249 fjx0 = _mm_add_pd(fjx0,tx);
1250 fjy0 = _mm_add_pd(fjy0,ty);
1251 fjz0 = _mm_add_pd(fjz0,tz);
1253 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1255 /* Inner loop uses 157 flops */
1258 /* End of innermost loop */
1260 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1261 f+i_coord_offset,fshift+i_shift_offset);
1263 /* Increment number of inner iterations */
1264 inneriter += j_index_end - j_index_start;
1266 /* Outer loop uses 24 flops */
1269 /* Increment number of outer iterations */
1272 /* Update outer/inner flops */
1274 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*157);