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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_GeomW3P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_VF_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;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
104 __m128d one_half = _mm_set1_pd(0.5);
105 __m128d minus_one = _mm_set1_pd(-1.0);
107 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
129 vdwgridparam = fr->ljpme_c6grid;
130 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
131 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
132 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
134 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
135 ewtab = fr->ic->tabq_coul_FDV0;
136 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
137 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 /* Avoid stupid compiler warnings */
154 /* Start outer loop over neighborlists */
155 for(iidx=0; iidx<nri; iidx++)
157 /* Load shift vector for this list */
158 i_shift_offset = DIM*shiftidx[iidx];
160 /* Load limits for loop over neighbors */
161 j_index_start = jindex[iidx];
162 j_index_end = jindex[iidx+1];
164 /* Get outer coordinate index */
166 i_coord_offset = DIM*inr;
168 /* Load i particle coords and add shift vector */
169 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
170 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
172 fix0 = _mm_setzero_pd();
173 fiy0 = _mm_setzero_pd();
174 fiz0 = _mm_setzero_pd();
175 fix1 = _mm_setzero_pd();
176 fiy1 = _mm_setzero_pd();
177 fiz1 = _mm_setzero_pd();
178 fix2 = _mm_setzero_pd();
179 fiy2 = _mm_setzero_pd();
180 fiz2 = _mm_setzero_pd();
182 /* Reset potential sums */
183 velecsum = _mm_setzero_pd();
184 vvdwsum = _mm_setzero_pd();
186 /* Start inner kernel loop */
187 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
190 /* Get j neighbor index, and coordinate index */
193 j_coord_offsetA = DIM*jnrA;
194 j_coord_offsetB = DIM*jnrB;
196 /* load j atom coordinates */
197 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
200 /* Calculate displacement vector */
201 dx00 = _mm_sub_pd(ix0,jx0);
202 dy00 = _mm_sub_pd(iy0,jy0);
203 dz00 = _mm_sub_pd(iz0,jz0);
204 dx10 = _mm_sub_pd(ix1,jx0);
205 dy10 = _mm_sub_pd(iy1,jy0);
206 dz10 = _mm_sub_pd(iz1,jz0);
207 dx20 = _mm_sub_pd(ix2,jx0);
208 dy20 = _mm_sub_pd(iy2,jy0);
209 dz20 = _mm_sub_pd(iz2,jz0);
211 /* Calculate squared distance and things based on it */
212 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
213 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
214 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
216 rinv00 = gmx_mm_invsqrt_pd(rsq00);
217 rinv10 = gmx_mm_invsqrt_pd(rsq10);
218 rinv20 = gmx_mm_invsqrt_pd(rsq20);
220 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
221 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
222 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
224 /* Load parameters for j particles */
225 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
226 vdwjidx0A = 2*vdwtype[jnrA+0];
227 vdwjidx0B = 2*vdwtype[jnrB+0];
229 fjx0 = _mm_setzero_pd();
230 fjy0 = _mm_setzero_pd();
231 fjz0 = _mm_setzero_pd();
233 /**************************
234 * CALCULATE INTERACTIONS *
235 **************************/
237 r00 = _mm_mul_pd(rsq00,rinv00);
239 /* Compute parameters for interactions between i and j atoms */
240 qq00 = _mm_mul_pd(iq0,jq0);
241 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
242 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
243 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
244 vdwgridparam+vdwioffset0+vdwjidx0B);
246 /* EWALD ELECTROSTATICS */
248 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
249 ewrt = _mm_mul_pd(r00,ewtabscale);
250 ewitab = _mm_cvttpd_epi32(ewrt);
251 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
252 ewitab = _mm_slli_epi32(ewitab,2);
253 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
254 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
255 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
256 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
257 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
258 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
259 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
260 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
261 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
262 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
264 /* Analytical LJ-PME */
265 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
266 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
267 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
268 exponent = gmx_simd_exp_d(ewcljrsq);
269 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
270 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
271 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
272 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
273 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
274 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
275 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
276 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);
278 /* Update potential sum for this i atom from the interaction with this j atom. */
279 velecsum = _mm_add_pd(velecsum,velec);
280 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
282 fscal = _mm_add_pd(felec,fvdw);
284 /* Calculate temporary vectorial force */
285 tx = _mm_mul_pd(fscal,dx00);
286 ty = _mm_mul_pd(fscal,dy00);
287 tz = _mm_mul_pd(fscal,dz00);
289 /* Update vectorial force */
290 fix0 = _mm_add_pd(fix0,tx);
291 fiy0 = _mm_add_pd(fiy0,ty);
292 fiz0 = _mm_add_pd(fiz0,tz);
294 fjx0 = _mm_add_pd(fjx0,tx);
295 fjy0 = _mm_add_pd(fjy0,ty);
296 fjz0 = _mm_add_pd(fjz0,tz);
298 /**************************
299 * CALCULATE INTERACTIONS *
300 **************************/
302 r10 = _mm_mul_pd(rsq10,rinv10);
304 /* Compute parameters for interactions between i and j atoms */
305 qq10 = _mm_mul_pd(iq1,jq0);
307 /* EWALD ELECTROSTATICS */
309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
310 ewrt = _mm_mul_pd(r10,ewtabscale);
311 ewitab = _mm_cvttpd_epi32(ewrt);
312 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
313 ewitab = _mm_slli_epi32(ewitab,2);
314 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
315 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
316 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
317 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
318 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
319 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
320 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
321 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
322 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
323 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
325 /* Update potential sum for this i atom from the interaction with this j atom. */
326 velecsum = _mm_add_pd(velecsum,velec);
330 /* Calculate temporary vectorial force */
331 tx = _mm_mul_pd(fscal,dx10);
332 ty = _mm_mul_pd(fscal,dy10);
333 tz = _mm_mul_pd(fscal,dz10);
335 /* Update vectorial force */
336 fix1 = _mm_add_pd(fix1,tx);
337 fiy1 = _mm_add_pd(fiy1,ty);
338 fiz1 = _mm_add_pd(fiz1,tz);
340 fjx0 = _mm_add_pd(fjx0,tx);
341 fjy0 = _mm_add_pd(fjy0,ty);
342 fjz0 = _mm_add_pd(fjz0,tz);
344 /**************************
345 * CALCULATE INTERACTIONS *
346 **************************/
348 r20 = _mm_mul_pd(rsq20,rinv20);
350 /* Compute parameters for interactions between i and j atoms */
351 qq20 = _mm_mul_pd(iq2,jq0);
353 /* EWALD ELECTROSTATICS */
355 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
356 ewrt = _mm_mul_pd(r20,ewtabscale);
357 ewitab = _mm_cvttpd_epi32(ewrt);
358 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
359 ewitab = _mm_slli_epi32(ewitab,2);
360 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
361 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
362 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
363 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
364 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
365 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
366 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
367 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
368 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
369 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
371 /* Update potential sum for this i atom from the interaction with this j atom. */
372 velecsum = _mm_add_pd(velecsum,velec);
376 /* Calculate temporary vectorial force */
377 tx = _mm_mul_pd(fscal,dx20);
378 ty = _mm_mul_pd(fscal,dy20);
379 tz = _mm_mul_pd(fscal,dz20);
381 /* Update vectorial force */
382 fix2 = _mm_add_pd(fix2,tx);
383 fiy2 = _mm_add_pd(fiy2,ty);
384 fiz2 = _mm_add_pd(fiz2,tz);
386 fjx0 = _mm_add_pd(fjx0,tx);
387 fjy0 = _mm_add_pd(fjy0,ty);
388 fjz0 = _mm_add_pd(fjz0,tz);
390 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
392 /* Inner loop uses 154 flops */
399 j_coord_offsetA = DIM*jnrA;
401 /* load j atom coordinates */
402 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
405 /* Calculate displacement vector */
406 dx00 = _mm_sub_pd(ix0,jx0);
407 dy00 = _mm_sub_pd(iy0,jy0);
408 dz00 = _mm_sub_pd(iz0,jz0);
409 dx10 = _mm_sub_pd(ix1,jx0);
410 dy10 = _mm_sub_pd(iy1,jy0);
411 dz10 = _mm_sub_pd(iz1,jz0);
412 dx20 = _mm_sub_pd(ix2,jx0);
413 dy20 = _mm_sub_pd(iy2,jy0);
414 dz20 = _mm_sub_pd(iz2,jz0);
416 /* Calculate squared distance and things based on it */
417 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
418 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
419 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
421 rinv00 = gmx_mm_invsqrt_pd(rsq00);
422 rinv10 = gmx_mm_invsqrt_pd(rsq10);
423 rinv20 = gmx_mm_invsqrt_pd(rsq20);
425 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
426 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
427 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
429 /* Load parameters for j particles */
430 jq0 = _mm_load_sd(charge+jnrA+0);
431 vdwjidx0A = 2*vdwtype[jnrA+0];
433 fjx0 = _mm_setzero_pd();
434 fjy0 = _mm_setzero_pd();
435 fjz0 = _mm_setzero_pd();
437 /**************************
438 * CALCULATE INTERACTIONS *
439 **************************/
441 r00 = _mm_mul_pd(rsq00,rinv00);
443 /* Compute parameters for interactions between i and j atoms */
444 qq00 = _mm_mul_pd(iq0,jq0);
445 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
447 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
449 /* EWALD ELECTROSTATICS */
451 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
452 ewrt = _mm_mul_pd(r00,ewtabscale);
453 ewitab = _mm_cvttpd_epi32(ewrt);
454 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
455 ewitab = _mm_slli_epi32(ewitab,2);
456 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
457 ewtabD = _mm_setzero_pd();
458 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
459 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
460 ewtabFn = _mm_setzero_pd();
461 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
462 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
463 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
464 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
465 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
467 /* Analytical LJ-PME */
468 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
469 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
470 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
471 exponent = gmx_simd_exp_d(ewcljrsq);
472 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
473 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
474 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
475 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
476 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
477 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
478 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
479 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);
481 /* Update potential sum for this i atom from the interaction with this j atom. */
482 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
483 velecsum = _mm_add_pd(velecsum,velec);
484 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
485 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
487 fscal = _mm_add_pd(felec,fvdw);
489 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
491 /* Calculate temporary vectorial force */
492 tx = _mm_mul_pd(fscal,dx00);
493 ty = _mm_mul_pd(fscal,dy00);
494 tz = _mm_mul_pd(fscal,dz00);
496 /* Update vectorial force */
497 fix0 = _mm_add_pd(fix0,tx);
498 fiy0 = _mm_add_pd(fiy0,ty);
499 fiz0 = _mm_add_pd(fiz0,tz);
501 fjx0 = _mm_add_pd(fjx0,tx);
502 fjy0 = _mm_add_pd(fjy0,ty);
503 fjz0 = _mm_add_pd(fjz0,tz);
505 /**************************
506 * CALCULATE INTERACTIONS *
507 **************************/
509 r10 = _mm_mul_pd(rsq10,rinv10);
511 /* Compute parameters for interactions between i and j atoms */
512 qq10 = _mm_mul_pd(iq1,jq0);
514 /* EWALD ELECTROSTATICS */
516 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
517 ewrt = _mm_mul_pd(r10,ewtabscale);
518 ewitab = _mm_cvttpd_epi32(ewrt);
519 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
520 ewitab = _mm_slli_epi32(ewitab,2);
521 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
522 ewtabD = _mm_setzero_pd();
523 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
524 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
525 ewtabFn = _mm_setzero_pd();
526 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
527 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
528 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
529 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
530 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
532 /* Update potential sum for this i atom from the interaction with this j atom. */
533 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
534 velecsum = _mm_add_pd(velecsum,velec);
538 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
540 /* Calculate temporary vectorial force */
541 tx = _mm_mul_pd(fscal,dx10);
542 ty = _mm_mul_pd(fscal,dy10);
543 tz = _mm_mul_pd(fscal,dz10);
545 /* Update vectorial force */
546 fix1 = _mm_add_pd(fix1,tx);
547 fiy1 = _mm_add_pd(fiy1,ty);
548 fiz1 = _mm_add_pd(fiz1,tz);
550 fjx0 = _mm_add_pd(fjx0,tx);
551 fjy0 = _mm_add_pd(fjy0,ty);
552 fjz0 = _mm_add_pd(fjz0,tz);
554 /**************************
555 * CALCULATE INTERACTIONS *
556 **************************/
558 r20 = _mm_mul_pd(rsq20,rinv20);
560 /* Compute parameters for interactions between i and j atoms */
561 qq20 = _mm_mul_pd(iq2,jq0);
563 /* EWALD ELECTROSTATICS */
565 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
566 ewrt = _mm_mul_pd(r20,ewtabscale);
567 ewitab = _mm_cvttpd_epi32(ewrt);
568 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
569 ewitab = _mm_slli_epi32(ewitab,2);
570 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
571 ewtabD = _mm_setzero_pd();
572 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
573 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
574 ewtabFn = _mm_setzero_pd();
575 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
576 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
577 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
578 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
579 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
581 /* Update potential sum for this i atom from the interaction with this j atom. */
582 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
583 velecsum = _mm_add_pd(velecsum,velec);
587 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
589 /* Calculate temporary vectorial force */
590 tx = _mm_mul_pd(fscal,dx20);
591 ty = _mm_mul_pd(fscal,dy20);
592 tz = _mm_mul_pd(fscal,dz20);
594 /* Update vectorial force */
595 fix2 = _mm_add_pd(fix2,tx);
596 fiy2 = _mm_add_pd(fiy2,ty);
597 fiz2 = _mm_add_pd(fiz2,tz);
599 fjx0 = _mm_add_pd(fjx0,tx);
600 fjy0 = _mm_add_pd(fjy0,ty);
601 fjz0 = _mm_add_pd(fjz0,tz);
603 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
605 /* Inner loop uses 154 flops */
608 /* End of innermost loop */
610 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
611 f+i_coord_offset,fshift+i_shift_offset);
614 /* Update potential energies */
615 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
616 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
618 /* Increment number of inner iterations */
619 inneriter += j_index_end - j_index_start;
621 /* Outer loop uses 20 flops */
624 /* Increment number of outer iterations */
627 /* Update outer/inner flops */
629 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*154);
632 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_double
633 * Electrostatics interaction: Ewald
634 * VdW interaction: LJEwald
635 * Geometry: Water3-Particle
636 * Calculate force/pot: Force
639 nb_kernel_ElecEw_VdwLJEw_GeomW3P1_F_sse4_1_double
640 (t_nblist * gmx_restrict nlist,
641 rvec * gmx_restrict xx,
642 rvec * gmx_restrict ff,
643 t_forcerec * gmx_restrict fr,
644 t_mdatoms * gmx_restrict mdatoms,
645 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
646 t_nrnb * gmx_restrict nrnb)
648 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
649 * just 0 for non-waters.
650 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
651 * jnr indices corresponding to data put in the four positions in the SIMD register.
653 int i_shift_offset,i_coord_offset,outeriter,inneriter;
654 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
656 int j_coord_offsetA,j_coord_offsetB;
657 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
659 real *shiftvec,*fshift,*x,*f;
660 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
662 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
664 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
666 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
667 int vdwjidx0A,vdwjidx0B;
668 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
669 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
670 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
671 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
672 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
675 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
678 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
679 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
683 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
685 __m128d one_half = _mm_set1_pd(0.5);
686 __m128d minus_one = _mm_set1_pd(-1.0);
688 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
690 __m128d dummy_mask,cutoff_mask;
691 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
692 __m128d one = _mm_set1_pd(1.0);
693 __m128d two = _mm_set1_pd(2.0);
699 jindex = nlist->jindex;
701 shiftidx = nlist->shift;
703 shiftvec = fr->shift_vec[0];
704 fshift = fr->fshift[0];
705 facel = _mm_set1_pd(fr->epsfac);
706 charge = mdatoms->chargeA;
707 nvdwtype = fr->ntype;
709 vdwtype = mdatoms->typeA;
710 vdwgridparam = fr->ljpme_c6grid;
711 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
712 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
713 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
715 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
716 ewtab = fr->ic->tabq_coul_F;
717 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
718 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
720 /* Setup water-specific parameters */
721 inr = nlist->iinr[0];
722 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
723 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
724 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
725 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
727 /* Avoid stupid compiler warnings */
735 /* Start outer loop over neighborlists */
736 for(iidx=0; iidx<nri; iidx++)
738 /* Load shift vector for this list */
739 i_shift_offset = DIM*shiftidx[iidx];
741 /* Load limits for loop over neighbors */
742 j_index_start = jindex[iidx];
743 j_index_end = jindex[iidx+1];
745 /* Get outer coordinate index */
747 i_coord_offset = DIM*inr;
749 /* Load i particle coords and add shift vector */
750 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
751 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
753 fix0 = _mm_setzero_pd();
754 fiy0 = _mm_setzero_pd();
755 fiz0 = _mm_setzero_pd();
756 fix1 = _mm_setzero_pd();
757 fiy1 = _mm_setzero_pd();
758 fiz1 = _mm_setzero_pd();
759 fix2 = _mm_setzero_pd();
760 fiy2 = _mm_setzero_pd();
761 fiz2 = _mm_setzero_pd();
763 /* Start inner kernel loop */
764 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
767 /* Get j neighbor index, and coordinate index */
770 j_coord_offsetA = DIM*jnrA;
771 j_coord_offsetB = DIM*jnrB;
773 /* load j atom coordinates */
774 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
777 /* Calculate displacement vector */
778 dx00 = _mm_sub_pd(ix0,jx0);
779 dy00 = _mm_sub_pd(iy0,jy0);
780 dz00 = _mm_sub_pd(iz0,jz0);
781 dx10 = _mm_sub_pd(ix1,jx0);
782 dy10 = _mm_sub_pd(iy1,jy0);
783 dz10 = _mm_sub_pd(iz1,jz0);
784 dx20 = _mm_sub_pd(ix2,jx0);
785 dy20 = _mm_sub_pd(iy2,jy0);
786 dz20 = _mm_sub_pd(iz2,jz0);
788 /* Calculate squared distance and things based on it */
789 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
790 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
791 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
793 rinv00 = gmx_mm_invsqrt_pd(rsq00);
794 rinv10 = gmx_mm_invsqrt_pd(rsq10);
795 rinv20 = gmx_mm_invsqrt_pd(rsq20);
797 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
798 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
799 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
801 /* Load parameters for j particles */
802 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
803 vdwjidx0A = 2*vdwtype[jnrA+0];
804 vdwjidx0B = 2*vdwtype[jnrB+0];
806 fjx0 = _mm_setzero_pd();
807 fjy0 = _mm_setzero_pd();
808 fjz0 = _mm_setzero_pd();
810 /**************************
811 * CALCULATE INTERACTIONS *
812 **************************/
814 r00 = _mm_mul_pd(rsq00,rinv00);
816 /* Compute parameters for interactions between i and j atoms */
817 qq00 = _mm_mul_pd(iq0,jq0);
818 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
819 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
820 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
821 vdwgridparam+vdwioffset0+vdwjidx0B);
823 /* EWALD ELECTROSTATICS */
825 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
826 ewrt = _mm_mul_pd(r00,ewtabscale);
827 ewitab = _mm_cvttpd_epi32(ewrt);
828 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
829 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
831 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
832 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
834 /* Analytical LJ-PME */
835 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
836 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
837 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
838 exponent = gmx_simd_exp_d(ewcljrsq);
839 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
840 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
841 /* f6A = 6 * C6grid * (1 - poly) */
842 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
843 /* f6B = C6grid * exponent * beta^6 */
844 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
845 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
846 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);
848 fscal = _mm_add_pd(felec,fvdw);
850 /* Calculate temporary vectorial force */
851 tx = _mm_mul_pd(fscal,dx00);
852 ty = _mm_mul_pd(fscal,dy00);
853 tz = _mm_mul_pd(fscal,dz00);
855 /* Update vectorial force */
856 fix0 = _mm_add_pd(fix0,tx);
857 fiy0 = _mm_add_pd(fiy0,ty);
858 fiz0 = _mm_add_pd(fiz0,tz);
860 fjx0 = _mm_add_pd(fjx0,tx);
861 fjy0 = _mm_add_pd(fjy0,ty);
862 fjz0 = _mm_add_pd(fjz0,tz);
864 /**************************
865 * CALCULATE INTERACTIONS *
866 **************************/
868 r10 = _mm_mul_pd(rsq10,rinv10);
870 /* Compute parameters for interactions between i and j atoms */
871 qq10 = _mm_mul_pd(iq1,jq0);
873 /* EWALD ELECTROSTATICS */
875 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
876 ewrt = _mm_mul_pd(r10,ewtabscale);
877 ewitab = _mm_cvttpd_epi32(ewrt);
878 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
879 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
881 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
882 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
886 /* Calculate temporary vectorial force */
887 tx = _mm_mul_pd(fscal,dx10);
888 ty = _mm_mul_pd(fscal,dy10);
889 tz = _mm_mul_pd(fscal,dz10);
891 /* Update vectorial force */
892 fix1 = _mm_add_pd(fix1,tx);
893 fiy1 = _mm_add_pd(fiy1,ty);
894 fiz1 = _mm_add_pd(fiz1,tz);
896 fjx0 = _mm_add_pd(fjx0,tx);
897 fjy0 = _mm_add_pd(fjy0,ty);
898 fjz0 = _mm_add_pd(fjz0,tz);
900 /**************************
901 * CALCULATE INTERACTIONS *
902 **************************/
904 r20 = _mm_mul_pd(rsq20,rinv20);
906 /* Compute parameters for interactions between i and j atoms */
907 qq20 = _mm_mul_pd(iq2,jq0);
909 /* EWALD ELECTROSTATICS */
911 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
912 ewrt = _mm_mul_pd(r20,ewtabscale);
913 ewitab = _mm_cvttpd_epi32(ewrt);
914 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
915 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
917 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
918 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
922 /* Calculate temporary vectorial force */
923 tx = _mm_mul_pd(fscal,dx20);
924 ty = _mm_mul_pd(fscal,dy20);
925 tz = _mm_mul_pd(fscal,dz20);
927 /* Update vectorial force */
928 fix2 = _mm_add_pd(fix2,tx);
929 fiy2 = _mm_add_pd(fiy2,ty);
930 fiz2 = _mm_add_pd(fiz2,tz);
932 fjx0 = _mm_add_pd(fjx0,tx);
933 fjy0 = _mm_add_pd(fjy0,ty);
934 fjz0 = _mm_add_pd(fjz0,tz);
936 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
938 /* Inner loop uses 134 flops */
945 j_coord_offsetA = DIM*jnrA;
947 /* load j atom coordinates */
948 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
951 /* Calculate displacement vector */
952 dx00 = _mm_sub_pd(ix0,jx0);
953 dy00 = _mm_sub_pd(iy0,jy0);
954 dz00 = _mm_sub_pd(iz0,jz0);
955 dx10 = _mm_sub_pd(ix1,jx0);
956 dy10 = _mm_sub_pd(iy1,jy0);
957 dz10 = _mm_sub_pd(iz1,jz0);
958 dx20 = _mm_sub_pd(ix2,jx0);
959 dy20 = _mm_sub_pd(iy2,jy0);
960 dz20 = _mm_sub_pd(iz2,jz0);
962 /* Calculate squared distance and things based on it */
963 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
964 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
965 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
967 rinv00 = gmx_mm_invsqrt_pd(rsq00);
968 rinv10 = gmx_mm_invsqrt_pd(rsq10);
969 rinv20 = gmx_mm_invsqrt_pd(rsq20);
971 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
972 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
973 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
975 /* Load parameters for j particles */
976 jq0 = _mm_load_sd(charge+jnrA+0);
977 vdwjidx0A = 2*vdwtype[jnrA+0];
979 fjx0 = _mm_setzero_pd();
980 fjy0 = _mm_setzero_pd();
981 fjz0 = _mm_setzero_pd();
983 /**************************
984 * CALCULATE INTERACTIONS *
985 **************************/
987 r00 = _mm_mul_pd(rsq00,rinv00);
989 /* Compute parameters for interactions between i and j atoms */
990 qq00 = _mm_mul_pd(iq0,jq0);
991 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
993 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
995 /* EWALD ELECTROSTATICS */
997 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
998 ewrt = _mm_mul_pd(r00,ewtabscale);
999 ewitab = _mm_cvttpd_epi32(ewrt);
1000 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1001 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1002 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1003 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1005 /* Analytical LJ-PME */
1006 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1007 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1008 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1009 exponent = gmx_simd_exp_d(ewcljrsq);
1010 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1011 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1012 /* f6A = 6 * C6grid * (1 - poly) */
1013 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1014 /* f6B = C6grid * exponent * beta^6 */
1015 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1016 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1017 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);
1019 fscal = _mm_add_pd(felec,fvdw);
1021 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1023 /* Calculate temporary vectorial force */
1024 tx = _mm_mul_pd(fscal,dx00);
1025 ty = _mm_mul_pd(fscal,dy00);
1026 tz = _mm_mul_pd(fscal,dz00);
1028 /* Update vectorial force */
1029 fix0 = _mm_add_pd(fix0,tx);
1030 fiy0 = _mm_add_pd(fiy0,ty);
1031 fiz0 = _mm_add_pd(fiz0,tz);
1033 fjx0 = _mm_add_pd(fjx0,tx);
1034 fjy0 = _mm_add_pd(fjy0,ty);
1035 fjz0 = _mm_add_pd(fjz0,tz);
1037 /**************************
1038 * CALCULATE INTERACTIONS *
1039 **************************/
1041 r10 = _mm_mul_pd(rsq10,rinv10);
1043 /* Compute parameters for interactions between i and j atoms */
1044 qq10 = _mm_mul_pd(iq1,jq0);
1046 /* EWALD ELECTROSTATICS */
1048 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1049 ewrt = _mm_mul_pd(r10,ewtabscale);
1050 ewitab = _mm_cvttpd_epi32(ewrt);
1051 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1052 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1053 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1054 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1058 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1060 /* Calculate temporary vectorial force */
1061 tx = _mm_mul_pd(fscal,dx10);
1062 ty = _mm_mul_pd(fscal,dy10);
1063 tz = _mm_mul_pd(fscal,dz10);
1065 /* Update vectorial force */
1066 fix1 = _mm_add_pd(fix1,tx);
1067 fiy1 = _mm_add_pd(fiy1,ty);
1068 fiz1 = _mm_add_pd(fiz1,tz);
1070 fjx0 = _mm_add_pd(fjx0,tx);
1071 fjy0 = _mm_add_pd(fjy0,ty);
1072 fjz0 = _mm_add_pd(fjz0,tz);
1074 /**************************
1075 * CALCULATE INTERACTIONS *
1076 **************************/
1078 r20 = _mm_mul_pd(rsq20,rinv20);
1080 /* Compute parameters for interactions between i and j atoms */
1081 qq20 = _mm_mul_pd(iq2,jq0);
1083 /* EWALD ELECTROSTATICS */
1085 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1086 ewrt = _mm_mul_pd(r20,ewtabscale);
1087 ewitab = _mm_cvttpd_epi32(ewrt);
1088 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1089 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1090 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1091 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1095 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1097 /* Calculate temporary vectorial force */
1098 tx = _mm_mul_pd(fscal,dx20);
1099 ty = _mm_mul_pd(fscal,dy20);
1100 tz = _mm_mul_pd(fscal,dz20);
1102 /* Update vectorial force */
1103 fix2 = _mm_add_pd(fix2,tx);
1104 fiy2 = _mm_add_pd(fiy2,ty);
1105 fiz2 = _mm_add_pd(fiz2,tz);
1107 fjx0 = _mm_add_pd(fjx0,tx);
1108 fjy0 = _mm_add_pd(fjy0,ty);
1109 fjz0 = _mm_add_pd(fjz0,tz);
1111 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1113 /* Inner loop uses 134 flops */
1116 /* End of innermost loop */
1118 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1119 f+i_coord_offset,fshift+i_shift_offset);
1121 /* Increment number of inner iterations */
1122 inneriter += j_index_end - j_index_start;
1124 /* Outer loop uses 18 flops */
1127 /* Increment number of outer iterations */
1130 /* Update outer/inner flops */
1132 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*134);