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36 * Note: this file was generated by the GROMACS avx_128_fma_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_avx_128_fma_double.h"
48 #include "kernelutil_x86_avx_128_fma_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_VF_avx_128_fma_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_avx_128_fma_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);
107 __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,twoeweps,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_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
265 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
266 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
267 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
268 vvdw = _mm_msub_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_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
272 /* Update potential sum for this i atom from the interaction with this j atom. */
273 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
277 /* Update vectorial force */
278 fix0 = _mm_macc_pd(dx00,fscal,fix0);
279 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
280 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
282 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
283 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
284 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
286 /**************************
287 * CALCULATE INTERACTIONS *
288 **************************/
290 r10 = _mm_mul_pd(rsq10,rinv10);
292 /* Compute parameters for interactions between i and j atoms */
293 qq10 = _mm_mul_pd(iq1,jq0);
295 /* EWALD ELECTROSTATICS */
297 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
298 ewrt = _mm_mul_pd(r10,ewtabscale);
299 ewitab = _mm_cvttpd_epi32(ewrt);
301 eweps = _mm_frcz_pd(ewrt);
303 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
305 twoeweps = _mm_add_pd(eweps,eweps);
306 ewitab = _mm_slli_epi32(ewitab,2);
307 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
308 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
309 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
310 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
311 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
312 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
313 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
314 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
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 /* Update vectorial force */
324 fix1 = _mm_macc_pd(dx10,fscal,fix1);
325 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
326 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
328 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
329 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
330 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
332 /**************************
333 * CALCULATE INTERACTIONS *
334 **************************/
336 r20 = _mm_mul_pd(rsq20,rinv20);
338 /* Compute parameters for interactions between i and j atoms */
339 qq20 = _mm_mul_pd(iq2,jq0);
341 /* EWALD ELECTROSTATICS */
343 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
344 ewrt = _mm_mul_pd(r20,ewtabscale);
345 ewitab = _mm_cvttpd_epi32(ewrt);
347 eweps = _mm_frcz_pd(ewrt);
349 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
351 twoeweps = _mm_add_pd(eweps,eweps);
352 ewitab = _mm_slli_epi32(ewitab,2);
353 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
354 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
355 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
356 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
357 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
358 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
359 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
360 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
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 /* Update vectorial force */
370 fix2 = _mm_macc_pd(dx20,fscal,fix2);
371 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
372 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
374 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
375 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
376 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
378 /**************************
379 * CALCULATE INTERACTIONS *
380 **************************/
382 r30 = _mm_mul_pd(rsq30,rinv30);
384 /* Compute parameters for interactions between i and j atoms */
385 qq30 = _mm_mul_pd(iq3,jq0);
387 /* EWALD ELECTROSTATICS */
389 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
390 ewrt = _mm_mul_pd(r30,ewtabscale);
391 ewitab = _mm_cvttpd_epi32(ewrt);
393 eweps = _mm_frcz_pd(ewrt);
395 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
397 twoeweps = _mm_add_pd(eweps,eweps);
398 ewitab = _mm_slli_epi32(ewitab,2);
399 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
400 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
401 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
402 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
403 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
404 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
405 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
406 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
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 /* Update vectorial force */
416 fix3 = _mm_macc_pd(dx30,fscal,fix3);
417 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
418 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
420 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
421 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
422 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
424 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
426 /* Inner loop uses 185 flops */
433 j_coord_offsetA = DIM*jnrA;
435 /* load j atom coordinates */
436 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
439 /* Calculate displacement vector */
440 dx00 = _mm_sub_pd(ix0,jx0);
441 dy00 = _mm_sub_pd(iy0,jy0);
442 dz00 = _mm_sub_pd(iz0,jz0);
443 dx10 = _mm_sub_pd(ix1,jx0);
444 dy10 = _mm_sub_pd(iy1,jy0);
445 dz10 = _mm_sub_pd(iz1,jz0);
446 dx20 = _mm_sub_pd(ix2,jx0);
447 dy20 = _mm_sub_pd(iy2,jy0);
448 dz20 = _mm_sub_pd(iz2,jz0);
449 dx30 = _mm_sub_pd(ix3,jx0);
450 dy30 = _mm_sub_pd(iy3,jy0);
451 dz30 = _mm_sub_pd(iz3,jz0);
453 /* Calculate squared distance and things based on it */
454 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
455 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
456 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
457 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
459 rinv00 = gmx_mm_invsqrt_pd(rsq00);
460 rinv10 = gmx_mm_invsqrt_pd(rsq10);
461 rinv20 = gmx_mm_invsqrt_pd(rsq20);
462 rinv30 = gmx_mm_invsqrt_pd(rsq30);
464 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
465 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
466 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
467 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
469 /* Load parameters for j particles */
470 jq0 = _mm_load_sd(charge+jnrA+0);
471 vdwjidx0A = 2*vdwtype[jnrA+0];
473 fjx0 = _mm_setzero_pd();
474 fjy0 = _mm_setzero_pd();
475 fjz0 = _mm_setzero_pd();
477 /**************************
478 * CALCULATE INTERACTIONS *
479 **************************/
481 r00 = _mm_mul_pd(rsq00,rinv00);
483 /* Compute parameters for interactions between i and j atoms */
484 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
485 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
487 /* Analytical LJ-PME */
488 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
489 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
490 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
491 exponent = gmx_simd_exp_d(ewcljrsq);
492 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
493 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
494 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
495 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
496 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
497 vvdw = _mm_msub_pd(vvdw12,one_twelfth,_mm_mul_pd(vvdw6,one_sixth));
498 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
499 fvdw = _mm_mul_pd(_mm_add_pd(vvdw12,_mm_msub_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6),vvdw6)),rinvsq00);
501 /* Update potential sum for this i atom from the interaction with this j atom. */
502 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
503 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
507 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
509 /* Update vectorial force */
510 fix0 = _mm_macc_pd(dx00,fscal,fix0);
511 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
512 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
514 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
515 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
516 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
518 /**************************
519 * CALCULATE INTERACTIONS *
520 **************************/
522 r10 = _mm_mul_pd(rsq10,rinv10);
524 /* Compute parameters for interactions between i and j atoms */
525 qq10 = _mm_mul_pd(iq1,jq0);
527 /* EWALD ELECTROSTATICS */
529 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
530 ewrt = _mm_mul_pd(r10,ewtabscale);
531 ewitab = _mm_cvttpd_epi32(ewrt);
533 eweps = _mm_frcz_pd(ewrt);
535 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
537 twoeweps = _mm_add_pd(eweps,eweps);
538 ewitab = _mm_slli_epi32(ewitab,2);
539 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
540 ewtabD = _mm_setzero_pd();
541 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
542 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
543 ewtabFn = _mm_setzero_pd();
544 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
545 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
546 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
547 velec = _mm_mul_pd(qq10,_mm_sub_pd(rinv10,velec));
548 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
550 /* Update potential sum for this i atom from the interaction with this j atom. */
551 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
552 velecsum = _mm_add_pd(velecsum,velec);
556 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
558 /* Update vectorial force */
559 fix1 = _mm_macc_pd(dx10,fscal,fix1);
560 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
561 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
563 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
564 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
565 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
567 /**************************
568 * CALCULATE INTERACTIONS *
569 **************************/
571 r20 = _mm_mul_pd(rsq20,rinv20);
573 /* Compute parameters for interactions between i and j atoms */
574 qq20 = _mm_mul_pd(iq2,jq0);
576 /* EWALD ELECTROSTATICS */
578 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
579 ewrt = _mm_mul_pd(r20,ewtabscale);
580 ewitab = _mm_cvttpd_epi32(ewrt);
582 eweps = _mm_frcz_pd(ewrt);
584 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
586 twoeweps = _mm_add_pd(eweps,eweps);
587 ewitab = _mm_slli_epi32(ewitab,2);
588 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
589 ewtabD = _mm_setzero_pd();
590 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
591 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
592 ewtabFn = _mm_setzero_pd();
593 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
594 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
595 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
596 velec = _mm_mul_pd(qq20,_mm_sub_pd(rinv20,velec));
597 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
599 /* Update potential sum for this i atom from the interaction with this j atom. */
600 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
601 velecsum = _mm_add_pd(velecsum,velec);
605 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
607 /* Update vectorial force */
608 fix2 = _mm_macc_pd(dx20,fscal,fix2);
609 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
610 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
612 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
613 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
614 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
616 /**************************
617 * CALCULATE INTERACTIONS *
618 **************************/
620 r30 = _mm_mul_pd(rsq30,rinv30);
622 /* Compute parameters for interactions between i and j atoms */
623 qq30 = _mm_mul_pd(iq3,jq0);
625 /* EWALD ELECTROSTATICS */
627 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
628 ewrt = _mm_mul_pd(r30,ewtabscale);
629 ewitab = _mm_cvttpd_epi32(ewrt);
631 eweps = _mm_frcz_pd(ewrt);
633 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
635 twoeweps = _mm_add_pd(eweps,eweps);
636 ewitab = _mm_slli_epi32(ewitab,2);
637 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
638 ewtabD = _mm_setzero_pd();
639 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
640 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
641 ewtabFn = _mm_setzero_pd();
642 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
643 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
644 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
645 velec = _mm_mul_pd(qq30,_mm_sub_pd(rinv30,velec));
646 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
648 /* Update potential sum for this i atom from the interaction with this j atom. */
649 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
650 velecsum = _mm_add_pd(velecsum,velec);
654 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
656 /* Update vectorial force */
657 fix3 = _mm_macc_pd(dx30,fscal,fix3);
658 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
659 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
661 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
662 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
663 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
665 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
667 /* Inner loop uses 185 flops */
670 /* End of innermost loop */
672 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
673 f+i_coord_offset,fshift+i_shift_offset);
676 /* Update potential energies */
677 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
678 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
680 /* Increment number of inner iterations */
681 inneriter += j_index_end - j_index_start;
683 /* Outer loop uses 26 flops */
686 /* Increment number of outer iterations */
689 /* Update outer/inner flops */
691 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_VF,outeriter*26 + inneriter*185);
694 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_avx_128_fma_double
695 * Electrostatics interaction: Ewald
696 * VdW interaction: LJEwald
697 * Geometry: Water4-Particle
698 * Calculate force/pot: Force
701 nb_kernel_ElecEw_VdwLJEw_GeomW4P1_F_avx_128_fma_double
702 (t_nblist * gmx_restrict nlist,
703 rvec * gmx_restrict xx,
704 rvec * gmx_restrict ff,
705 t_forcerec * gmx_restrict fr,
706 t_mdatoms * gmx_restrict mdatoms,
707 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
708 t_nrnb * gmx_restrict nrnb)
710 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
711 * just 0 for non-waters.
712 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
713 * jnr indices corresponding to data put in the four positions in the SIMD register.
715 int i_shift_offset,i_coord_offset,outeriter,inneriter;
716 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
718 int j_coord_offsetA,j_coord_offsetB;
719 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
721 real *shiftvec,*fshift,*x,*f;
722 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
724 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
726 __m128d ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
728 __m128d ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
730 __m128d ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
731 int vdwjidx0A,vdwjidx0B;
732 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
733 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
734 __m128d dx10,dy10,dz10,rsq10,rinv10,rinvsq10,r10,qq10,c6_10,c12_10;
735 __m128d dx20,dy20,dz20,rsq20,rinv20,rinvsq20,r20,qq20,c6_20,c12_20;
736 __m128d dx30,dy30,dz30,rsq30,rinv30,rinvsq30,r30,qq30,c6_30,c12_30;
737 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
740 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
743 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
744 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
750 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
751 __m128d one_half = _mm_set1_pd(0.5);
752 __m128d minus_one = _mm_set1_pd(-1.0);
754 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
756 __m128d dummy_mask,cutoff_mask;
757 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
758 __m128d one = _mm_set1_pd(1.0);
759 __m128d two = _mm_set1_pd(2.0);
765 jindex = nlist->jindex;
767 shiftidx = nlist->shift;
769 shiftvec = fr->shift_vec[0];
770 fshift = fr->fshift[0];
771 facel = _mm_set1_pd(fr->epsfac);
772 charge = mdatoms->chargeA;
773 nvdwtype = fr->ntype;
775 vdwtype = mdatoms->typeA;
776 vdwgridparam = fr->ljpme_c6grid;
777 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
778 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
779 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
781 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
782 ewtab = fr->ic->tabq_coul_F;
783 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
784 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
786 /* Setup water-specific parameters */
787 inr = nlist->iinr[0];
788 iq1 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+1]));
789 iq2 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+2]));
790 iq3 = _mm_mul_pd(facel,_mm_set1_pd(charge[inr+3]));
791 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
793 /* Avoid stupid compiler warnings */
801 /* Start outer loop over neighborlists */
802 for(iidx=0; iidx<nri; iidx++)
804 /* Load shift vector for this list */
805 i_shift_offset = DIM*shiftidx[iidx];
807 /* Load limits for loop over neighbors */
808 j_index_start = jindex[iidx];
809 j_index_end = jindex[iidx+1];
811 /* Get outer coordinate index */
813 i_coord_offset = DIM*inr;
815 /* Load i particle coords and add shift vector */
816 gmx_mm_load_shift_and_4rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,
817 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
819 fix0 = _mm_setzero_pd();
820 fiy0 = _mm_setzero_pd();
821 fiz0 = _mm_setzero_pd();
822 fix1 = _mm_setzero_pd();
823 fiy1 = _mm_setzero_pd();
824 fiz1 = _mm_setzero_pd();
825 fix2 = _mm_setzero_pd();
826 fiy2 = _mm_setzero_pd();
827 fiz2 = _mm_setzero_pd();
828 fix3 = _mm_setzero_pd();
829 fiy3 = _mm_setzero_pd();
830 fiz3 = _mm_setzero_pd();
832 /* Start inner kernel loop */
833 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
836 /* Get j neighbor index, and coordinate index */
839 j_coord_offsetA = DIM*jnrA;
840 j_coord_offsetB = DIM*jnrB;
842 /* load j atom coordinates */
843 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
846 /* Calculate displacement vector */
847 dx00 = _mm_sub_pd(ix0,jx0);
848 dy00 = _mm_sub_pd(iy0,jy0);
849 dz00 = _mm_sub_pd(iz0,jz0);
850 dx10 = _mm_sub_pd(ix1,jx0);
851 dy10 = _mm_sub_pd(iy1,jy0);
852 dz10 = _mm_sub_pd(iz1,jz0);
853 dx20 = _mm_sub_pd(ix2,jx0);
854 dy20 = _mm_sub_pd(iy2,jy0);
855 dz20 = _mm_sub_pd(iz2,jz0);
856 dx30 = _mm_sub_pd(ix3,jx0);
857 dy30 = _mm_sub_pd(iy3,jy0);
858 dz30 = _mm_sub_pd(iz3,jz0);
860 /* Calculate squared distance and things based on it */
861 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
862 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
863 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
864 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
866 rinv00 = gmx_mm_invsqrt_pd(rsq00);
867 rinv10 = gmx_mm_invsqrt_pd(rsq10);
868 rinv20 = gmx_mm_invsqrt_pd(rsq20);
869 rinv30 = gmx_mm_invsqrt_pd(rsq30);
871 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
872 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
873 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
874 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
876 /* Load parameters for j particles */
877 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
878 vdwjidx0A = 2*vdwtype[jnrA+0];
879 vdwjidx0B = 2*vdwtype[jnrB+0];
881 fjx0 = _mm_setzero_pd();
882 fjy0 = _mm_setzero_pd();
883 fjz0 = _mm_setzero_pd();
885 /**************************
886 * CALCULATE INTERACTIONS *
887 **************************/
889 r00 = _mm_mul_pd(rsq00,rinv00);
891 /* Compute parameters for interactions between i and j atoms */
892 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
893 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
894 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
895 vdwgridparam+vdwioffset0+vdwjidx0B);
897 /* Analytical LJ-PME */
898 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
899 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
900 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
901 exponent = gmx_simd_exp_d(ewcljrsq);
902 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
903 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
904 /* f6A = 6 * C6grid * (1 - poly) */
905 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
906 /* f6B = C6grid * exponent * beta^6 */
907 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
908 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
909 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
913 /* Update vectorial force */
914 fix0 = _mm_macc_pd(dx00,fscal,fix0);
915 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
916 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
918 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
919 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
920 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
922 /**************************
923 * CALCULATE INTERACTIONS *
924 **************************/
926 r10 = _mm_mul_pd(rsq10,rinv10);
928 /* Compute parameters for interactions between i and j atoms */
929 qq10 = _mm_mul_pd(iq1,jq0);
931 /* EWALD ELECTROSTATICS */
933 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
934 ewrt = _mm_mul_pd(r10,ewtabscale);
935 ewitab = _mm_cvttpd_epi32(ewrt);
937 eweps = _mm_frcz_pd(ewrt);
939 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
941 twoeweps = _mm_add_pd(eweps,eweps);
942 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
944 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
945 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
949 /* Update vectorial force */
950 fix1 = _mm_macc_pd(dx10,fscal,fix1);
951 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
952 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
954 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
955 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
956 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
958 /**************************
959 * CALCULATE INTERACTIONS *
960 **************************/
962 r20 = _mm_mul_pd(rsq20,rinv20);
964 /* Compute parameters for interactions between i and j atoms */
965 qq20 = _mm_mul_pd(iq2,jq0);
967 /* EWALD ELECTROSTATICS */
969 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
970 ewrt = _mm_mul_pd(r20,ewtabscale);
971 ewitab = _mm_cvttpd_epi32(ewrt);
973 eweps = _mm_frcz_pd(ewrt);
975 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
977 twoeweps = _mm_add_pd(eweps,eweps);
978 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
980 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
981 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
985 /* Update vectorial force */
986 fix2 = _mm_macc_pd(dx20,fscal,fix2);
987 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
988 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
990 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
991 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
992 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
994 /**************************
995 * CALCULATE INTERACTIONS *
996 **************************/
998 r30 = _mm_mul_pd(rsq30,rinv30);
1000 /* Compute parameters for interactions between i and j atoms */
1001 qq30 = _mm_mul_pd(iq3,jq0);
1003 /* EWALD ELECTROSTATICS */
1005 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1006 ewrt = _mm_mul_pd(r30,ewtabscale);
1007 ewitab = _mm_cvttpd_epi32(ewrt);
1009 eweps = _mm_frcz_pd(ewrt);
1011 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1013 twoeweps = _mm_add_pd(eweps,eweps);
1014 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
1016 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1017 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1021 /* Update vectorial force */
1022 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1023 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1024 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1026 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1027 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1028 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1030 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,fjx0,fjy0,fjz0);
1032 /* Inner loop uses 167 flops */
1035 if(jidx<j_index_end)
1039 j_coord_offsetA = DIM*jnrA;
1041 /* load j atom coordinates */
1042 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
1045 /* Calculate displacement vector */
1046 dx00 = _mm_sub_pd(ix0,jx0);
1047 dy00 = _mm_sub_pd(iy0,jy0);
1048 dz00 = _mm_sub_pd(iz0,jz0);
1049 dx10 = _mm_sub_pd(ix1,jx0);
1050 dy10 = _mm_sub_pd(iy1,jy0);
1051 dz10 = _mm_sub_pd(iz1,jz0);
1052 dx20 = _mm_sub_pd(ix2,jx0);
1053 dy20 = _mm_sub_pd(iy2,jy0);
1054 dz20 = _mm_sub_pd(iz2,jz0);
1055 dx30 = _mm_sub_pd(ix3,jx0);
1056 dy30 = _mm_sub_pd(iy3,jy0);
1057 dz30 = _mm_sub_pd(iz3,jz0);
1059 /* Calculate squared distance and things based on it */
1060 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
1061 rsq10 = gmx_mm_calc_rsq_pd(dx10,dy10,dz10);
1062 rsq20 = gmx_mm_calc_rsq_pd(dx20,dy20,dz20);
1063 rsq30 = gmx_mm_calc_rsq_pd(dx30,dy30,dz30);
1065 rinv00 = gmx_mm_invsqrt_pd(rsq00);
1066 rinv10 = gmx_mm_invsqrt_pd(rsq10);
1067 rinv20 = gmx_mm_invsqrt_pd(rsq20);
1068 rinv30 = gmx_mm_invsqrt_pd(rsq30);
1070 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
1071 rinvsq10 = _mm_mul_pd(rinv10,rinv10);
1072 rinvsq20 = _mm_mul_pd(rinv20,rinv20);
1073 rinvsq30 = _mm_mul_pd(rinv30,rinv30);
1075 /* Load parameters for j particles */
1076 jq0 = _mm_load_sd(charge+jnrA+0);
1077 vdwjidx0A = 2*vdwtype[jnrA+0];
1079 fjx0 = _mm_setzero_pd();
1080 fjy0 = _mm_setzero_pd();
1081 fjz0 = _mm_setzero_pd();
1083 /**************************
1084 * CALCULATE INTERACTIONS *
1085 **************************/
1087 r00 = _mm_mul_pd(rsq00,rinv00);
1089 /* Compute parameters for interactions between i and j atoms */
1090 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
1091 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
1093 /* Analytical LJ-PME */
1094 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
1095 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
1096 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
1097 exponent = gmx_simd_exp_d(ewcljrsq);
1098 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
1099 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
1100 /* f6A = 6 * C6grid * (1 - poly) */
1101 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
1102 /* f6B = C6grid * exponent * beta^6 */
1103 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
1104 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
1105 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
1109 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1111 /* Update vectorial force */
1112 fix0 = _mm_macc_pd(dx00,fscal,fix0);
1113 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
1114 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
1116 fjx0 = _mm_macc_pd(dx00,fscal,fjx0);
1117 fjy0 = _mm_macc_pd(dy00,fscal,fjy0);
1118 fjz0 = _mm_macc_pd(dz00,fscal,fjz0);
1120 /**************************
1121 * CALCULATE INTERACTIONS *
1122 **************************/
1124 r10 = _mm_mul_pd(rsq10,rinv10);
1126 /* Compute parameters for interactions between i and j atoms */
1127 qq10 = _mm_mul_pd(iq1,jq0);
1129 /* EWALD ELECTROSTATICS */
1131 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1132 ewrt = _mm_mul_pd(r10,ewtabscale);
1133 ewitab = _mm_cvttpd_epi32(ewrt);
1135 eweps = _mm_frcz_pd(ewrt);
1137 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1139 twoeweps = _mm_add_pd(eweps,eweps);
1140 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1141 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1142 felec = _mm_mul_pd(_mm_mul_pd(qq10,rinv10),_mm_sub_pd(rinvsq10,felec));
1146 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1148 /* Update vectorial force */
1149 fix1 = _mm_macc_pd(dx10,fscal,fix1);
1150 fiy1 = _mm_macc_pd(dy10,fscal,fiy1);
1151 fiz1 = _mm_macc_pd(dz10,fscal,fiz1);
1153 fjx0 = _mm_macc_pd(dx10,fscal,fjx0);
1154 fjy0 = _mm_macc_pd(dy10,fscal,fjy0);
1155 fjz0 = _mm_macc_pd(dz10,fscal,fjz0);
1157 /**************************
1158 * CALCULATE INTERACTIONS *
1159 **************************/
1161 r20 = _mm_mul_pd(rsq20,rinv20);
1163 /* Compute parameters for interactions between i and j atoms */
1164 qq20 = _mm_mul_pd(iq2,jq0);
1166 /* EWALD ELECTROSTATICS */
1168 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1169 ewrt = _mm_mul_pd(r20,ewtabscale);
1170 ewitab = _mm_cvttpd_epi32(ewrt);
1172 eweps = _mm_frcz_pd(ewrt);
1174 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1176 twoeweps = _mm_add_pd(eweps,eweps);
1177 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1178 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1179 felec = _mm_mul_pd(_mm_mul_pd(qq20,rinv20),_mm_sub_pd(rinvsq20,felec));
1183 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1185 /* Update vectorial force */
1186 fix2 = _mm_macc_pd(dx20,fscal,fix2);
1187 fiy2 = _mm_macc_pd(dy20,fscal,fiy2);
1188 fiz2 = _mm_macc_pd(dz20,fscal,fiz2);
1190 fjx0 = _mm_macc_pd(dx20,fscal,fjx0);
1191 fjy0 = _mm_macc_pd(dy20,fscal,fjy0);
1192 fjz0 = _mm_macc_pd(dz20,fscal,fjz0);
1194 /**************************
1195 * CALCULATE INTERACTIONS *
1196 **************************/
1198 r30 = _mm_mul_pd(rsq30,rinv30);
1200 /* Compute parameters for interactions between i and j atoms */
1201 qq30 = _mm_mul_pd(iq3,jq0);
1203 /* EWALD ELECTROSTATICS */
1205 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
1206 ewrt = _mm_mul_pd(r30,ewtabscale);
1207 ewitab = _mm_cvttpd_epi32(ewrt);
1209 eweps = _mm_frcz_pd(ewrt);
1211 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
1213 twoeweps = _mm_add_pd(eweps,eweps);
1214 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
1215 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
1216 felec = _mm_mul_pd(_mm_mul_pd(qq30,rinv30),_mm_sub_pd(rinvsq30,felec));
1220 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
1222 /* Update vectorial force */
1223 fix3 = _mm_macc_pd(dx30,fscal,fix3);
1224 fiy3 = _mm_macc_pd(dy30,fscal,fiy3);
1225 fiz3 = _mm_macc_pd(dz30,fscal,fiz3);
1227 fjx0 = _mm_macc_pd(dx30,fscal,fjx0);
1228 fjy0 = _mm_macc_pd(dy30,fscal,fjy0);
1229 fjz0 = _mm_macc_pd(dz30,fscal,fjz0);
1231 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,fjx0,fjy0,fjz0);
1233 /* Inner loop uses 167 flops */
1236 /* End of innermost loop */
1238 gmx_mm_update_iforce_4atom_swizzle_pd(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1239 f+i_coord_offset,fshift+i_shift_offset);
1241 /* Increment number of inner iterations */
1242 inneriter += j_index_end - j_index_start;
1244 /* Outer loop uses 24 flops */
1247 /* Increment number of outer iterations */
1250 /* Update outer/inner flops */
1252 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4_F,outeriter*24 + inneriter*167);