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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Water3-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
83 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
85 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
86 int vdwjidx0A,vdwjidx0B;
87 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
88 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
89 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
90 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
91 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
102 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
104 __m128d one_half = _mm_set1_pd(0.5);
105 __m128d minus_one = _mm_set1_pd(-1.0);
107 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
109 __m128d dummy_mask,cutoff_mask;
110 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
111 __m128d one = _mm_set1_pd(1.0);
112 __m128d two = _mm_set1_pd(2.0);
118 jindex = nlist->jindex;
120 shiftidx = nlist->shift;
122 shiftvec = fr->shift_vec[0];
123 fshift = fr->fshift[0];
124 facel = _mm_set1_pd(fr->epsfac);
125 charge = mdatoms->chargeA;
126 nvdwtype = fr->ntype;
128 vdwtype = mdatoms->typeA;
129 vdwgridparam = fr->ljpme_c6grid;
130 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
131 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
132 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
134 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
135 ewtab = fr->ic->tabq_coul_FDV0;
136 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
137 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
139 /* Setup water-specific parameters */
140 inr = nlist->iinr[0];
141 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
142 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
143 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
144 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
146 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
147 rcutoff_scalar = fr->rcoulomb;
148 rcutoff = _mm_set1_pd(rcutoff_scalar);
149 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
151 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
152 rvdw = _mm_set1_pd(fr->rvdw);
154 /* Avoid stupid compiler warnings */
162 /* Start outer loop over neighborlists */
163 for(iidx=0; iidx<nri; iidx++)
165 /* Load shift vector for this list */
166 i_shift_offset = DIM*shiftidx[iidx];
168 /* Load limits for loop over neighbors */
169 j_index_start = jindex[iidx];
170 j_index_end = jindex[iidx+1];
172 /* Get outer coordinate index */
174 i_coord_offset = DIM*inr;
176 /* Load i particle coords and add shift vector */
177 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
178 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
180 fix0 = _mm_setzero_pd();
181 fiy0 = _mm_setzero_pd();
182 fiz0 = _mm_setzero_pd();
183 fix1 = _mm_setzero_pd();
184 fiy1 = _mm_setzero_pd();
185 fiz1 = _mm_setzero_pd();
186 fix2 = _mm_setzero_pd();
187 fiy2 = _mm_setzero_pd();
188 fiz2 = _mm_setzero_pd();
190 /* Reset potential sums */
191 velecsum = _mm_setzero_pd();
192 vvdwsum = _mm_setzero_pd();
194 /* Start inner kernel loop */
195 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
198 /* Get j neighbor index, and coordinate index */
201 j_coord_offsetA = DIM*jnrA;
202 j_coord_offsetB = DIM*jnrB;
204 /* load j atom coordinates */
205 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
208 /* Calculate displacement vector */
209 dx00 = _mm_sub_pd(ix0,jx0);
210 dy00 = _mm_sub_pd(iy0,jy0);
211 dz00 = _mm_sub_pd(iz0,jz0);
212 dx10 = _mm_sub_pd(ix1,jx0);
213 dy10 = _mm_sub_pd(iy1,jy0);
214 dz10 = _mm_sub_pd(iz1,jz0);
215 dx20 = _mm_sub_pd(ix2,jx0);
216 dy20 = _mm_sub_pd(iy2,jy0);
217 dz20 = _mm_sub_pd(iz2,jz0);
219 /* Calculate squared distance and things based on it */
220 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
221 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
222 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
224 rinv00 = gmx_mm_invsqrt_pd(rsq00);
225 rinv10 = gmx_mm_invsqrt_pd(rsq10);
226 rinv20 = gmx_mm_invsqrt_pd(rsq20);
228 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
229 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
230 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
232 /* Load parameters for j particles */
233 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
234 vdwjidx0A = 2*vdwtype[jnrA+0];
235 vdwjidx0B = 2*vdwtype[jnrB+0];
237 fjx0 = _mm_setzero_pd();
238 fjy0 = _mm_setzero_pd();
239 fjz0 = _mm_setzero_pd();
241 /**************************
242 * CALCULATE INTERACTIONS *
243 **************************/
245 if (gmx_mm_any_lt(rsq00,rcutoff2))
248 r00 = _mm_mul_pd(rsq00,rinv00);
250 /* Compute parameters for interactions between i and j atoms */
251 qq00 = _mm_mul_pd(iq0,jq0);
252 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
253 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
255 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
256 vdwgridparam+vdwioffset0+vdwjidx0B);
258 /* EWALD ELECTROSTATICS */
260 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
261 ewrt = _mm_mul_pd(r00,ewtabscale);
262 ewitab = _mm_cvttpd_epi32(ewrt);
263 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
264 ewitab = _mm_slli_epi32(ewitab,2);
265 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
266 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
267 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
268 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
269 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
270 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
271 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
272 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
273 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
274 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
276 /* Analytical LJ-PME */
277 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
278 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
279 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
280 exponent = gmx_simd_exp_d(ewcljrsq);
281 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
282 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
283 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
284 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
285 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
286 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
287 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
288 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
289 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);
291 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
293 /* Update potential sum for this i atom from the interaction with this j atom. */
294 velec = _mm_and_pd(velec,cutoff_mask);
295 velecsum = _mm_add_pd(velecsum,velec);
296 vvdw = _mm_and_pd(vvdw,cutoff_mask);
297 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
299 fscal = _mm_add_pd(felec,fvdw);
301 fscal = _mm_and_pd(fscal,cutoff_mask);
303 /* Calculate temporary vectorial force */
304 tx = _mm_mul_pd(fscal,dx00);
305 ty = _mm_mul_pd(fscal,dy00);
306 tz = _mm_mul_pd(fscal,dz00);
308 /* Update vectorial force */
309 fix0 = _mm_add_pd(fix0,tx);
310 fiy0 = _mm_add_pd(fiy0,ty);
311 fiz0 = _mm_add_pd(fiz0,tz);
313 fjx0 = _mm_add_pd(fjx0,tx);
314 fjy0 = _mm_add_pd(fjy0,ty);
315 fjz0 = _mm_add_pd(fjz0,tz);
319 /**************************
320 * CALCULATE INTERACTIONS *
321 **************************/
323 if (gmx_mm_any_lt(rsq10,rcutoff2))
326 r10 = _mm_mul_pd(rsq10,rinv10);
328 /* Compute parameters for interactions between i and j atoms */
329 qq10 = _mm_mul_pd(iq1,jq0);
331 /* EWALD ELECTROSTATICS */
333 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
334 ewrt = _mm_mul_pd(r10,ewtabscale);
335 ewitab = _mm_cvttpd_epi32(ewrt);
336 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
337 ewitab = _mm_slli_epi32(ewitab,2);
338 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
339 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
340 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
341 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
342 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
343 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
344 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
345 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
346 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
347 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
349 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm_and_pd(velec,cutoff_mask);
353 velecsum = _mm_add_pd(velecsum,velec);
357 fscal = _mm_and_pd(fscal,cutoff_mask);
359 /* Calculate temporary vectorial force */
360 tx = _mm_mul_pd(fscal,dx10);
361 ty = _mm_mul_pd(fscal,dy10);
362 tz = _mm_mul_pd(fscal,dz10);
364 /* Update vectorial force */
365 fix1 = _mm_add_pd(fix1,tx);
366 fiy1 = _mm_add_pd(fiy1,ty);
367 fiz1 = _mm_add_pd(fiz1,tz);
369 fjx0 = _mm_add_pd(fjx0,tx);
370 fjy0 = _mm_add_pd(fjy0,ty);
371 fjz0 = _mm_add_pd(fjz0,tz);
375 /**************************
376 * CALCULATE INTERACTIONS *
377 **************************/
379 if (gmx_mm_any_lt(rsq20,rcutoff2))
382 r20 = _mm_mul_pd(rsq20,rinv20);
384 /* Compute parameters for interactions between i and j atoms */
385 qq20 = _mm_mul_pd(iq2,jq0);
387 /* EWALD ELECTROSTATICS */
389 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
390 ewrt = _mm_mul_pd(r20,ewtabscale);
391 ewitab = _mm_cvttpd_epi32(ewrt);
392 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
393 ewitab = _mm_slli_epi32(ewitab,2);
394 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
395 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
396 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
397 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
398 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
399 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
400 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
401 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
402 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
403 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
405 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
407 /* Update potential sum for this i atom from the interaction with this j atom. */
408 velec = _mm_and_pd(velec,cutoff_mask);
409 velecsum = _mm_add_pd(velecsum,velec);
413 fscal = _mm_and_pd(fscal,cutoff_mask);
415 /* Calculate temporary vectorial force */
416 tx = _mm_mul_pd(fscal,dx20);
417 ty = _mm_mul_pd(fscal,dy20);
418 tz = _mm_mul_pd(fscal,dz20);
420 /* Update vectorial force */
421 fix2 = _mm_add_pd(fix2,tx);
422 fiy2 = _mm_add_pd(fiy2,ty);
423 fiz2 = _mm_add_pd(fiz2,tz);
425 fjx0 = _mm_add_pd(fjx0,tx);
426 fjy0 = _mm_add_pd(fjy0,ty);
427 fjz0 = _mm_add_pd(fjz0,tz);
431 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
433 /* Inner loop uses 177 flops */
440 j_coord_offsetA = DIM*jnrA;
442 /* load j atom coordinates */
443 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
446 /* Calculate displacement vector */
447 dx00 = _mm_sub_pd(ix0,jx0);
448 dy00 = _mm_sub_pd(iy0,jy0);
449 dz00 = _mm_sub_pd(iz0,jz0);
450 dx10 = _mm_sub_pd(ix1,jx0);
451 dy10 = _mm_sub_pd(iy1,jy0);
452 dz10 = _mm_sub_pd(iz1,jz0);
453 dx20 = _mm_sub_pd(ix2,jx0);
454 dy20 = _mm_sub_pd(iy2,jy0);
455 dz20 = _mm_sub_pd(iz2,jz0);
457 /* Calculate squared distance and things based on it */
458 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
459 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
460 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
462 rinv00 = gmx_mm_invsqrt_pd(rsq00);
463 rinv10 = gmx_mm_invsqrt_pd(rsq10);
464 rinv20 = gmx_mm_invsqrt_pd(rsq20);
466 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
467 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
468 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
470 /* Load parameters for j particles */
471 jq0 = _mm_load_sd(charge+jnrA+0);
472 vdwjidx0A = 2*vdwtype[jnrA+0];
474 fjx0 = _mm_setzero_pd();
475 fjy0 = _mm_setzero_pd();
476 fjz0 = _mm_setzero_pd();
478 /**************************
479 * CALCULATE INTERACTIONS *
480 **************************/
482 if (gmx_mm_any_lt(rsq00,rcutoff2))
485 r00 = _mm_mul_pd(rsq00,rinv00);
487 /* Compute parameters for interactions between i and j atoms */
488 qq00 = _mm_mul_pd(iq0,jq0);
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 /* EWALD ELECTROSTATICS */
495 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
496 ewrt = _mm_mul_pd(r00,ewtabscale);
497 ewitab = _mm_cvttpd_epi32(ewrt);
498 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
499 ewitab = _mm_slli_epi32(ewitab,2);
500 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
501 ewtabD = _mm_setzero_pd();
502 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
503 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
504 ewtabFn = _mm_setzero_pd();
505 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
506 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
507 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
508 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_sub_pd(rinv00,sh_ewald),velec));
509 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
511 /* Analytical LJ-PME */
512 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
513 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
514 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
515 exponent = gmx_simd_exp_d(ewcljrsq);
516 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
517 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
518 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
519 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
520 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
521 vvdw = _mm_sub_pd(_mm_mul_pd( _mm_sub_pd(vvdw12 , _mm_mul_pd(c12_00,_mm_mul_pd(sh_vdw_invrcut6,sh_vdw_invrcut6))),one_twelfth),
522 _mm_mul_pd( _mm_sub_pd(vvdw6,_mm_add_pd(_mm_mul_pd(c6_00,sh_vdw_invrcut6),_mm_mul_pd(c6grid_00,sh_lj_ewald))),one_sixth));
523 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
524 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);
526 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
528 /* Update potential sum for this i atom from the interaction with this j atom. */
529 velec = _mm_and_pd(velec,cutoff_mask);
530 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
531 velecsum = _mm_add_pd(velecsum,velec);
532 vvdw = _mm_and_pd(vvdw,cutoff_mask);
533 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
534 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
536 fscal = _mm_add_pd(felec,fvdw);
538 fscal = _mm_and_pd(fscal,cutoff_mask);
540 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
542 /* Calculate temporary vectorial force */
543 tx = _mm_mul_pd(fscal,dx00);
544 ty = _mm_mul_pd(fscal,dy00);
545 tz = _mm_mul_pd(fscal,dz00);
547 /* Update vectorial force */
548 fix0 = _mm_add_pd(fix0,tx);
549 fiy0 = _mm_add_pd(fiy0,ty);
550 fiz0 = _mm_add_pd(fiz0,tz);
552 fjx0 = _mm_add_pd(fjx0,tx);
553 fjy0 = _mm_add_pd(fjy0,ty);
554 fjz0 = _mm_add_pd(fjz0,tz);
558 /**************************
559 * CALCULATE INTERACTIONS *
560 **************************/
562 if (gmx_mm_any_lt(rsq10,rcutoff2))
565 r10 = _mm_mul_pd(rsq10,rinv10);
567 /* Compute parameters for interactions between i and j atoms */
568 qq10 = _mm_mul_pd(iq1,jq0);
570 /* EWALD ELECTROSTATICS */
572 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
573 ewrt = _mm_mul_pd(r10,ewtabscale);
574 ewitab = _mm_cvttpd_epi32(ewrt);
575 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
576 ewitab = _mm_slli_epi32(ewitab,2);
577 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
578 ewtabD = _mm_setzero_pd();
579 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
580 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
581 ewtabFn = _mm_setzero_pd();
582 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
583 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
584 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
585 velec = _mm_mul_pd(qq10,_mm_sub_pd(_mm_sub_pd(rinv10,sh_ewald),velec));
586 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
588 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
590 /* Update potential sum for this i atom from the interaction with this j atom. */
591 velec = _mm_and_pd(velec,cutoff_mask);
592 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
593 velecsum = _mm_add_pd(velecsum,velec);
597 fscal = _mm_and_pd(fscal,cutoff_mask);
599 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
601 /* Calculate temporary vectorial force */
602 tx = _mm_mul_pd(fscal,dx10);
603 ty = _mm_mul_pd(fscal,dy10);
604 tz = _mm_mul_pd(fscal,dz10);
606 /* Update vectorial force */
607 fix1 = _mm_add_pd(fix1,tx);
608 fiy1 = _mm_add_pd(fiy1,ty);
609 fiz1 = _mm_add_pd(fiz1,tz);
611 fjx0 = _mm_add_pd(fjx0,tx);
612 fjy0 = _mm_add_pd(fjy0,ty);
613 fjz0 = _mm_add_pd(fjz0,tz);
617 /**************************
618 * CALCULATE INTERACTIONS *
619 **************************/
621 if (gmx_mm_any_lt(rsq20,rcutoff2))
624 r20 = _mm_mul_pd(rsq20,rinv20);
626 /* Compute parameters for interactions between i and j atoms */
627 qq20 = _mm_mul_pd(iq2,jq0);
629 /* EWALD ELECTROSTATICS */
631 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
632 ewrt = _mm_mul_pd(r20,ewtabscale);
633 ewitab = _mm_cvttpd_epi32(ewrt);
634 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
635 ewitab = _mm_slli_epi32(ewitab,2);
636 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
637 ewtabD = _mm_setzero_pd();
638 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
639 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
640 ewtabFn = _mm_setzero_pd();
641 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
642 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
643 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
644 velec = _mm_mul_pd(qq20,_mm_sub_pd(_mm_sub_pd(rinv20,sh_ewald),velec));
645 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
647 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
649 /* Update potential sum for this i atom from the interaction with this j atom. */
650 velec = _mm_and_pd(velec,cutoff_mask);
651 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
652 velecsum = _mm_add_pd(velecsum,velec);
656 fscal = _mm_and_pd(fscal,cutoff_mask);
658 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
660 /* Calculate temporary vectorial force */
661 tx = _mm_mul_pd(fscal,dx20);
662 ty = _mm_mul_pd(fscal,dy20);
663 tz = _mm_mul_pd(fscal,dz20);
665 /* Update vectorial force */
666 fix2 = _mm_add_pd(fix2,tx);
667 fiy2 = _mm_add_pd(fiy2,ty);
668 fiz2 = _mm_add_pd(fiz2,tz);
670 fjx0 = _mm_add_pd(fjx0,tx);
671 fjy0 = _mm_add_pd(fjy0,ty);
672 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_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
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 20 flops */
697 /* Increment number of outer iterations */
700 /* Update outer/inner flops */
702 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_VF,outeriter*20 + inneriter*177);
705 * Gromacs nonbonded kernel: nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse2_double
706 * Electrostatics interaction: Ewald
707 * VdW interaction: LJEwald
708 * Geometry: Water3-Particle
709 * Calculate force/pot: Force
712 nb_kernel_ElecEwSh_VdwLJEwSh_GeomW3P1_F_sse2_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;
740 int vdwjidx0A,vdwjidx0B;
741 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
742 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
743 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
744 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
745 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
748 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
751 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
752 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
756 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
758 __m128d one_half = _mm_set1_pd(0.5);
759 __m128d minus_one = _mm_set1_pd(-1.0);
761 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
763 __m128d dummy_mask,cutoff_mask;
764 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
765 __m128d one = _mm_set1_pd(1.0);
766 __m128d two = _mm_set1_pd(2.0);
772 jindex = nlist->jindex;
774 shiftidx = nlist->shift;
776 shiftvec = fr->shift_vec[0];
777 fshift = fr->fshift[0];
778 facel = _mm_set1_pd(fr->epsfac);
779 charge = mdatoms->chargeA;
780 nvdwtype = fr->ntype;
782 vdwtype = mdatoms->typeA;
783 vdwgridparam = fr->ljpme_c6grid;
784 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
785 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
786 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
788 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
789 ewtab = fr->ic->tabq_coul_F;
790 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
791 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
793 /* Setup water-specific parameters */
794 inr = nlist->iinr[0];
795 iq0 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+0]));
796 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
797 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
798 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
800 /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
801 rcutoff_scalar = fr->rcoulomb;
802 rcutoff = _mm_set1_pd(rcutoff_scalar);
803 rcutoff2 = _mm_mul_pd(rcutoff,rcutoff);
805 sh_vdw_invrcut6 = _mm_set1_pd(fr->ic->sh_invrc6);
806 rvdw = _mm_set1_pd(fr->rvdw);
808 /* Avoid stupid compiler warnings */
816 /* Start outer loop over neighborlists */
817 for(iidx=0; iidx<nri; iidx++)
819 /* Load shift vector for this list */
820 i_shift_offset = DIM*shiftidx[iidx];
822 /* Load limits for loop over neighbors */
823 j_index_start = jindex[iidx];
824 j_index_end = jindex[iidx+1];
826 /* Get outer coordinate index */
828 i_coord_offset = DIM*inr;
830 /* Load i particle coords and add shift vector */
831 gmx_mm_load_shift_and_3rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
832 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2);
834 fix0 = _mm_setzero_pd();
835 fiy0 = _mm_setzero_pd();
836 fiz0 = _mm_setzero_pd();
837 fix1 = _mm_setzero_pd();
838 fiy1 = _mm_setzero_pd();
839 fiz1 = _mm_setzero_pd();
840 fix2 = _mm_setzero_pd();
841 fiy2 = _mm_setzero_pd();
842 fiz2 = _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);
869 /* Calculate squared distance and things based on it */
870 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
871 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
872 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
874 rinv00 = gmx_mm_invsqrt_pd(rsq00);
875 rinv10 = gmx_mm_invsqrt_pd(rsq10);
876 rinv20 = gmx_mm_invsqrt_pd(rsq20);
878 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
879 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
880 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
882 /* Load parameters for j particles */
883 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
884 vdwjidx0A = 2*vdwtype[jnrA+0];
885 vdwjidx0B = 2*vdwtype[jnrB+0];
887 fjx0 = _mm_setzero_pd();
888 fjy0 = _mm_setzero_pd();
889 fjz0 = _mm_setzero_pd();
891 /**************************
892 * CALCULATE INTERACTIONS *
893 **************************/
895 if (gmx_mm_any_lt(rsq00,rcutoff2))
898 r00 = _mm_mul_pd(rsq00,rinv00);
900 /* Compute parameters for interactions between i and j atoms */
901 qq00 = _mm_mul_pd(iq0,jq0);
902 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
903 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
905 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
906 vdwgridparam+vdwioffset0+vdwjidx0B);
908 /* EWALD ELECTROSTATICS */
910 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
911 ewrt = _mm_mul_pd(r00,ewtabscale);
912 ewitab = _mm_cvttpd_epi32(ewrt);
913 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
914 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
916 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
917 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
919 /* Analytical LJ-PME */
920 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
921 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
922 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
923 exponent = gmx_simd_exp_d(ewcljrsq);
924 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
925 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
926 /* f6A = 6 * C6grid * (1 - poly) */
927 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
928 /* f6B = C6grid * exponent * beta^6 */
929 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
930 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
931 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);
933 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
935 fscal = _mm_add_pd(felec,fvdw);
937 fscal = _mm_and_pd(fscal,cutoff_mask);
939 /* Calculate temporary vectorial force */
940 tx = _mm_mul_pd(fscal,dx00);
941 ty = _mm_mul_pd(fscal,dy00);
942 tz = _mm_mul_pd(fscal,dz00);
944 /* Update vectorial force */
945 fix0 = _mm_add_pd(fix0,tx);
946 fiy0 = _mm_add_pd(fiy0,ty);
947 fiz0 = _mm_add_pd(fiz0,tz);
949 fjx0 = _mm_add_pd(fjx0,tx);
950 fjy0 = _mm_add_pd(fjy0,ty);
951 fjz0 = _mm_add_pd(fjz0,tz);
955 /**************************
956 * CALCULATE INTERACTIONS *
957 **************************/
959 if (gmx_mm_any_lt(rsq10,rcutoff2))
962 r10 = _mm_mul_pd(rsq10,rinv10);
964 /* Compute parameters for interactions between i and j atoms */
965 qq10 = _mm_mul_pd(iq1,jq0);
967 /* EWALD ELECTROSTATICS */
969 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
970 ewrt = _mm_mul_pd(r10,ewtabscale);
971 ewitab = _mm_cvttpd_epi32(ewrt);
972 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
973 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
975 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
976 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
978 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
982 fscal = _mm_and_pd(fscal,cutoff_mask);
984 /* Calculate temporary vectorial force */
985 tx = _mm_mul_pd(fscal,dx10);
986 ty = _mm_mul_pd(fscal,dy10);
987 tz = _mm_mul_pd(fscal,dz10);
989 /* Update vectorial force */
990 fix1 = _mm_add_pd(fix1,tx);
991 fiy1 = _mm_add_pd(fiy1,ty);
992 fiz1 = _mm_add_pd(fiz1,tz);
994 fjx0 = _mm_add_pd(fjx0,tx);
995 fjy0 = _mm_add_pd(fjy0,ty);
996 fjz0 = _mm_add_pd(fjz0,tz);
1000 /**************************
1001 * CALCULATE INTERACTIONS *
1002 **************************/
1004 if (gmx_mm_any_lt(rsq20,rcutoff2))
1007 r20 = _mm_mul_pd(rsq20,rinv20);
1009 /* Compute parameters for interactions between i and j atoms */
1010 qq20 = _mm_mul_pd(iq2,jq0);
1012 /* EWALD ELECTROSTATICS */
1014 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1015 ewrt = _mm_mul_pd(r20,ewtabscale);
1016 ewitab = _mm_cvttpd_epi32(ewrt);
1017 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1018 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
1020 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1021 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1023 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1027 fscal = _mm_and_pd(fscal,cutoff_mask);
1029 /* Calculate temporary vectorial force */
1030 tx = _mm_mul_pd(fscal,dx20);
1031 ty = _mm_mul_pd(fscal,dy20);
1032 tz = _mm_mul_pd(fscal,dz20);
1034 /* Update vectorial force */
1035 fix2 = _mm_add_pd(fix2,tx);
1036 fiy2 = _mm_add_pd(fiy2,ty);
1037 fiz2 = _mm_add_pd(fiz2,tz);
1039 fjx0 = _mm_add_pd(fjx0,tx);
1040 fjy0 = _mm_add_pd(fjy0,ty);
1041 fjz0 = _mm_add_pd(fjz0,tz);
1045 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1047 /* Inner loop uses 143 flops */
1050 if(jidx<j_index_end)
1054 j_coord_offsetA = DIM*jnrA;
1056 /* load j atom coordinates */
1057 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1060 /* Calculate displacement vector */
1061 dx00 = _mm_sub_pd(ix0,jx0);
1062 dy00 = _mm_sub_pd(iy0,jy0);
1063 dz00 = _mm_sub_pd(iz0,jz0);
1064 dx10 = _mm_sub_pd(ix1,jx0);
1065 dy10 = _mm_sub_pd(iy1,jy0);
1066 dz10 = _mm_sub_pd(iz1,jz0);
1067 dx20 = _mm_sub_pd(ix2,jx0);
1068 dy20 = _mm_sub_pd(iy2,jy0);
1069 dz20 = _mm_sub_pd(iz2,jz0);
1071 /* Calculate squared distance and things based on it */
1072 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1073 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1074 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1076 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1077 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1078 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1080 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1081 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1082 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1084 /* Load parameters for j particles */
1085 jq0 = _mm_load_sd(charge+jnrA+0);
1086 vdwjidx0A = 2*vdwtype[jnrA+0];
1088 fjx0 = _mm_setzero_pd();
1089 fjy0 = _mm_setzero_pd();
1090 fjz0 = _mm_setzero_pd();
1092 /**************************
1093 * CALCULATE INTERACTIONS *
1094 **************************/
1096 if (gmx_mm_any_lt(rsq00,rcutoff2))
1099 r00 = _mm_mul_pd(rsq00,rinv00);
1101 /* Compute parameters for interactions between i and j atoms */
1102 qq00 = _mm_mul_pd(iq0,jq0);
1103 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1105 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1107 /* EWALD ELECTROSTATICS */
1109 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1110 ewrt = _mm_mul_pd(r00,ewtabscale);
1111 ewitab = _mm_cvttpd_epi32(ewrt);
1112 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1113 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1114 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1115 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
1117 /* Analytical LJ-PME */
1118 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1119 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1120 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1121 exponent = gmx_simd_exp_d(ewcljrsq);
1122 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1123 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
1124 /* f6A = 6 * C6grid * (1 - poly) */
1125 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1126 /* f6B = C6grid * exponent * beta^6 */
1127 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1128 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1129 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);
1131 cutoff_mask = _mm_cmplt_pd(rsq00,rcutoff2);
1133 fscal = _mm_add_pd(felec,fvdw);
1135 fscal = _mm_and_pd(fscal,cutoff_mask);
1137 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1139 /* Calculate temporary vectorial force */
1140 tx = _mm_mul_pd(fscal,dx00);
1141 ty = _mm_mul_pd(fscal,dy00);
1142 tz = _mm_mul_pd(fscal,dz00);
1144 /* Update vectorial force */
1145 fix0 = _mm_add_pd(fix0,tx);
1146 fiy0 = _mm_add_pd(fiy0,ty);
1147 fiz0 = _mm_add_pd(fiz0,tz);
1149 fjx0 = _mm_add_pd(fjx0,tx);
1150 fjy0 = _mm_add_pd(fjy0,ty);
1151 fjz0 = _mm_add_pd(fjz0,tz);
1155 /**************************
1156 * CALCULATE INTERACTIONS *
1157 **************************/
1159 if (gmx_mm_any_lt(rsq10,rcutoff2))
1162 r10 = _mm_mul_pd(rsq10,rinv10);
1164 /* Compute parameters for interactions between i and j atoms */
1165 qq10 = _mm_mul_pd(iq1,jq0);
1167 /* EWALD ELECTROSTATICS */
1169 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1170 ewrt = _mm_mul_pd(r10,ewtabscale);
1171 ewitab = _mm_cvttpd_epi32(ewrt);
1172 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1173 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1174 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1175 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1177 cutoff_mask = _mm_cmplt_pd(rsq10,rcutoff2);
1181 fscal = _mm_and_pd(fscal,cutoff_mask);
1183 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1185 /* Calculate temporary vectorial force */
1186 tx = _mm_mul_pd(fscal,dx10);
1187 ty = _mm_mul_pd(fscal,dy10);
1188 tz = _mm_mul_pd(fscal,dz10);
1190 /* Update vectorial force */
1191 fix1 = _mm_add_pd(fix1,tx);
1192 fiy1 = _mm_add_pd(fiy1,ty);
1193 fiz1 = _mm_add_pd(fiz1,tz);
1195 fjx0 = _mm_add_pd(fjx0,tx);
1196 fjy0 = _mm_add_pd(fjy0,ty);
1197 fjz0 = _mm_add_pd(fjz0,tz);
1201 /**************************
1202 * CALCULATE INTERACTIONS *
1203 **************************/
1205 if (gmx_mm_any_lt(rsq20,rcutoff2))
1208 r20 = _mm_mul_pd(rsq20,rinv20);
1210 /* Compute parameters for interactions between i and j atoms */
1211 qq20 = _mm_mul_pd(iq2,jq0);
1213 /* EWALD ELECTROSTATICS */
1215 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1216 ewrt = _mm_mul_pd(r20,ewtabscale);
1217 ewitab = _mm_cvttpd_epi32(ewrt);
1218 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
1219 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1220 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
1221 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1223 cutoff_mask = _mm_cmplt_pd(rsq20,rcutoff2);
1227 fscal = _mm_and_pd(fscal,cutoff_mask);
1229 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1231 /* Calculate temporary vectorial force */
1232 tx = _mm_mul_pd(fscal,dx20);
1233 ty = _mm_mul_pd(fscal,dy20);
1234 tz = _mm_mul_pd(fscal,dz20);
1236 /* Update vectorial force */
1237 fix2 = _mm_add_pd(fix2,tx);
1238 fiy2 = _mm_add_pd(fiy2,ty);
1239 fiz2 = _mm_add_pd(fiz2,tz);
1241 fjx0 = _mm_add_pd(fjx0,tx);
1242 fjy0 = _mm_add_pd(fjy0,ty);
1243 fjz0 = _mm_add_pd(fjz0,tz);
1247 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1249 /* Inner loop uses 143 flops */
1252 /* End of innermost loop */
1254 gmx_mm_update_iforce_3atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,
1255 f+i_coord_offset,fshift+i_shift_offset);
1257 /* Increment number of inner iterations */
1258 inneriter += j_index_end - j_index_start;
1260 /* Outer loop uses 18 flops */
1263 /* Increment number of outer iterations */
1266 /* Update outer/inner flops */
1268 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W3_F,outeriter*18 + inneriter*143);