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36 * Note: this file was generated by the GROMACS avx_128_fma_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_avx_128_fma_double.h"
50 #include "kernelutil_x86_avx_128_fma_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_avx_128_fma_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LJEwald
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_avx_128_fma_double
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
77 int j_coord_offsetA,j_coord_offsetB;
78 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
80 real *shiftvec,*fshift,*x,*f;
81 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
83 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
84 int vdwjidx0A,vdwjidx0B;
85 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
86 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
87 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
90 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
97 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
98 __m128d one_half = _mm_set1_pd(0.5);
99 __m128d minus_one = _mm_set1_pd(-1.0);
101 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
123 vdwgridparam = fr->ljpme_c6grid;
124 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
125 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
126 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
128 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
129 ewtab = fr->ic->tabq_coul_FDV0;
130 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
131 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
133 /* Avoid stupid compiler warnings */
141 /* Start outer loop over neighborlists */
142 for(iidx=0; iidx<nri; iidx++)
144 /* Load shift vector for this list */
145 i_shift_offset = DIM*shiftidx[iidx];
147 /* Load limits for loop over neighbors */
148 j_index_start = jindex[iidx];
149 j_index_end = jindex[iidx+1];
151 /* Get outer coordinate index */
153 i_coord_offset = DIM*inr;
155 /* Load i particle coords and add shift vector */
156 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
158 fix0 = _mm_setzero_pd();
159 fiy0 = _mm_setzero_pd();
160 fiz0 = _mm_setzero_pd();
162 /* Load parameters for i particles */
163 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
164 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
166 /* Reset potential sums */
167 velecsum = _mm_setzero_pd();
168 vvdwsum = _mm_setzero_pd();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
174 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
180 /* load j atom coordinates */
181 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
184 /* Calculate displacement vector */
185 dx00 = _mm_sub_pd(ix0,jx0);
186 dy00 = _mm_sub_pd(iy0,jy0);
187 dz00 = _mm_sub_pd(iz0,jz0);
189 /* Calculate squared distance and things based on it */
190 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
192 rinv00 = gmx_mm_invsqrt_pd(rsq00);
194 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
196 /* Load parameters for j particles */
197 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
198 vdwjidx0A = 2*vdwtype[jnrA+0];
199 vdwjidx0B = 2*vdwtype[jnrB+0];
201 /**************************
202 * CALCULATE INTERACTIONS *
203 **************************/
205 r00 = _mm_mul_pd(rsq00,rinv00);
207 /* Compute parameters for interactions between i and j atoms */
208 qq00 = _mm_mul_pd(iq0,jq0);
209 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
210 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
211 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
212 vdwgridparam+vdwioffset0+vdwjidx0B);
214 /* EWALD ELECTROSTATICS */
216 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
217 ewrt = _mm_mul_pd(r00,ewtabscale);
218 ewitab = _mm_cvttpd_epi32(ewrt);
220 eweps = _mm_frcz_pd(ewrt);
222 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
224 twoeweps = _mm_add_pd(eweps,eweps);
225 ewitab = _mm_slli_epi32(ewitab,2);
226 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
227 ewtabD = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,1) );
228 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
229 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
230 ewtabFn = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,1) +2);
231 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
232 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
233 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
234 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
235 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
237 /* Analytical LJ-PME */
238 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
239 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
240 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
241 exponent = gmx_simd_exp_d(ewcljrsq);
242 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
243 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
244 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
245 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
246 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
247 vvdw = _mm_msub_pd(vvdw12,one_twelfth,_mm_mul_pd(vvdw6,one_sixth));
248 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
249 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);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 velecsum = _mm_add_pd(velecsum,velec);
253 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
255 fscal = _mm_add_pd(felec,fvdw);
257 /* Update vectorial force */
258 fix0 = _mm_macc_pd(dx00,fscal,fix0);
259 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
260 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
262 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
263 _mm_mul_pd(dx00,fscal),
264 _mm_mul_pd(dy00,fscal),
265 _mm_mul_pd(dz00,fscal));
267 /* Inner loop uses 68 flops */
274 j_coord_offsetA = DIM*jnrA;
276 /* load j atom coordinates */
277 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
280 /* Calculate displacement vector */
281 dx00 = _mm_sub_pd(ix0,jx0);
282 dy00 = _mm_sub_pd(iy0,jy0);
283 dz00 = _mm_sub_pd(iz0,jz0);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
288 rinv00 = gmx_mm_invsqrt_pd(rsq00);
290 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
292 /* Load parameters for j particles */
293 jq0 = _mm_load_sd(charge+jnrA+0);
294 vdwjidx0A = 2*vdwtype[jnrA+0];
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 r00 = _mm_mul_pd(rsq00,rinv00);
302 /* Compute parameters for interactions between i and j atoms */
303 qq00 = _mm_mul_pd(iq0,jq0);
304 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
305 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
307 /* EWALD ELECTROSTATICS */
309 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
310 ewrt = _mm_mul_pd(r00,ewtabscale);
311 ewitab = _mm_cvttpd_epi32(ewrt);
313 eweps = _mm_frcz_pd(ewrt);
315 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
317 twoeweps = _mm_add_pd(eweps,eweps);
318 ewitab = _mm_slli_epi32(ewitab,2);
319 ewtabF = _mm_load_pd( ewtab + _mm_extract_epi32(ewitab,0) );
320 ewtabD = _mm_setzero_pd();
321 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
322 ewtabV = _mm_load_sd( ewtab + _mm_extract_epi32(ewitab,0) +2);
323 ewtabFn = _mm_setzero_pd();
324 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
325 felec = _mm_macc_pd(eweps,ewtabD,ewtabF);
326 velec = _mm_nmacc_pd(_mm_mul_pd(ewtabhalfspace,eweps) ,_mm_add_pd(ewtabF,felec), ewtabV);
327 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
328 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
330 /* Analytical LJ-PME */
331 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
332 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
333 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
334 exponent = gmx_simd_exp_d(ewcljrsq);
335 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
336 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
337 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
338 vvdw6 = _mm_mul_pd(_mm_macc_pd(-c6grid_00,_mm_sub_pd(one,poly),c6_00),rinvsix);
339 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
340 vvdw = _mm_msub_pd(vvdw12,one_twelfth,_mm_mul_pd(vvdw6,one_sixth));
341 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
342 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);
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
346 velecsum = _mm_add_pd(velecsum,velec);
347 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
348 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
350 fscal = _mm_add_pd(felec,fvdw);
352 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
354 /* Update vectorial force */
355 fix0 = _mm_macc_pd(dx00,fscal,fix0);
356 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
357 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
359 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
360 _mm_mul_pd(dx00,fscal),
361 _mm_mul_pd(dy00,fscal),
362 _mm_mul_pd(dz00,fscal));
364 /* Inner loop uses 68 flops */
367 /* End of innermost loop */
369 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
370 f+i_coord_offset,fshift+i_shift_offset);
373 /* Update potential energies */
374 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
375 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
377 /* Increment number of inner iterations */
378 inneriter += j_index_end - j_index_start;
380 /* Outer loop uses 9 flops */
383 /* Increment number of outer iterations */
386 /* Update outer/inner flops */
388 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*68);
391 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_avx_128_fma_double
392 * Electrostatics interaction: Ewald
393 * VdW interaction: LJEwald
394 * Geometry: Particle-Particle
395 * Calculate force/pot: Force
398 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_avx_128_fma_double
399 (t_nblist * gmx_restrict nlist,
400 rvec * gmx_restrict xx,
401 rvec * gmx_restrict ff,
402 t_forcerec * gmx_restrict fr,
403 t_mdatoms * gmx_restrict mdatoms,
404 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
405 t_nrnb * gmx_restrict nrnb)
407 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
408 * just 0 for non-waters.
409 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
410 * jnr indices corresponding to data put in the four positions in the SIMD register.
412 int i_shift_offset,i_coord_offset,outeriter,inneriter;
413 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
415 int j_coord_offsetA,j_coord_offsetB;
416 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
418 real *shiftvec,*fshift,*x,*f;
419 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
421 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
422 int vdwjidx0A,vdwjidx0B;
423 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
424 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
425 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
428 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
431 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
432 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
435 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
436 __m128d one_half = _mm_set1_pd(0.5);
437 __m128d minus_one = _mm_set1_pd(-1.0);
439 __m128d ewtabscale,eweps,twoeweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
441 __m128d dummy_mask,cutoff_mask;
442 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
443 __m128d one = _mm_set1_pd(1.0);
444 __m128d two = _mm_set1_pd(2.0);
450 jindex = nlist->jindex;
452 shiftidx = nlist->shift;
454 shiftvec = fr->shift_vec[0];
455 fshift = fr->fshift[0];
456 facel = _mm_set1_pd(fr->epsfac);
457 charge = mdatoms->chargeA;
458 nvdwtype = fr->ntype;
460 vdwtype = mdatoms->typeA;
461 vdwgridparam = fr->ljpme_c6grid;
462 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
463 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
464 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
466 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
467 ewtab = fr->ic->tabq_coul_F;
468 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
469 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
471 /* Avoid stupid compiler warnings */
479 /* Start outer loop over neighborlists */
480 for(iidx=0; iidx<nri; iidx++)
482 /* Load shift vector for this list */
483 i_shift_offset = DIM*shiftidx[iidx];
485 /* Load limits for loop over neighbors */
486 j_index_start = jindex[iidx];
487 j_index_end = jindex[iidx+1];
489 /* Get outer coordinate index */
491 i_coord_offset = DIM*inr;
493 /* Load i particle coords and add shift vector */
494 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
496 fix0 = _mm_setzero_pd();
497 fiy0 = _mm_setzero_pd();
498 fiz0 = _mm_setzero_pd();
500 /* Load parameters for i particles */
501 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
502 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
504 /* Start inner kernel loop */
505 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
508 /* Get j neighbor index, and coordinate index */
511 j_coord_offsetA = DIM*jnrA;
512 j_coord_offsetB = DIM*jnrB;
514 /* load j atom coordinates */
515 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
518 /* Calculate displacement vector */
519 dx00 = _mm_sub_pd(ix0,jx0);
520 dy00 = _mm_sub_pd(iy0,jy0);
521 dz00 = _mm_sub_pd(iz0,jz0);
523 /* Calculate squared distance and things based on it */
524 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
526 rinv00 = gmx_mm_invsqrt_pd(rsq00);
528 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
530 /* Load parameters for j particles */
531 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
532 vdwjidx0A = 2*vdwtype[jnrA+0];
533 vdwjidx0B = 2*vdwtype[jnrB+0];
535 /**************************
536 * CALCULATE INTERACTIONS *
537 **************************/
539 r00 = _mm_mul_pd(rsq00,rinv00);
541 /* Compute parameters for interactions between i and j atoms */
542 qq00 = _mm_mul_pd(iq0,jq0);
543 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
544 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
545 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
546 vdwgridparam+vdwioffset0+vdwjidx0B);
548 /* EWALD ELECTROSTATICS */
550 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
551 ewrt = _mm_mul_pd(r00,ewtabscale);
552 ewitab = _mm_cvttpd_epi32(ewrt);
554 eweps = _mm_frcz_pd(ewrt);
556 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
558 twoeweps = _mm_add_pd(eweps,eweps);
559 gmx_mm_load_2pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),ewtab+_mm_extract_epi32(ewitab,1),
561 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
562 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
564 /* Analytical LJ-PME */
565 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
566 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
567 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
568 exponent = gmx_simd_exp_d(ewcljrsq);
569 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
570 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
571 /* f6A = 6 * C6grid * (1 - poly) */
572 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
573 /* f6B = C6grid * exponent * beta^6 */
574 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
575 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
576 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
578 fscal = _mm_add_pd(felec,fvdw);
580 /* Update vectorial force */
581 fix0 = _mm_macc_pd(dx00,fscal,fix0);
582 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
583 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
585 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,
586 _mm_mul_pd(dx00,fscal),
587 _mm_mul_pd(dy00,fscal),
588 _mm_mul_pd(dz00,fscal));
590 /* Inner loop uses 60 flops */
597 j_coord_offsetA = DIM*jnrA;
599 /* load j atom coordinates */
600 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
603 /* Calculate displacement vector */
604 dx00 = _mm_sub_pd(ix0,jx0);
605 dy00 = _mm_sub_pd(iy0,jy0);
606 dz00 = _mm_sub_pd(iz0,jz0);
608 /* Calculate squared distance and things based on it */
609 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
611 rinv00 = gmx_mm_invsqrt_pd(rsq00);
613 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
615 /* Load parameters for j particles */
616 jq0 = _mm_load_sd(charge+jnrA+0);
617 vdwjidx0A = 2*vdwtype[jnrA+0];
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 r00 = _mm_mul_pd(rsq00,rinv00);
625 /* Compute parameters for interactions between i and j atoms */
626 qq00 = _mm_mul_pd(iq0,jq0);
627 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
628 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
630 /* EWALD ELECTROSTATICS */
632 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
633 ewrt = _mm_mul_pd(r00,ewtabscale);
634 ewitab = _mm_cvttpd_epi32(ewrt);
636 eweps = _mm_frcz_pd(ewrt);
638 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
640 twoeweps = _mm_add_pd(eweps,eweps);
641 gmx_mm_load_1pair_swizzle_pd(ewtab+_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
642 felec = _mm_macc_pd(eweps,ewtabFn,_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF));
643 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
645 /* Analytical LJ-PME */
646 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
647 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
648 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
649 exponent = gmx_simd_exp_d(ewcljrsq);
650 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
651 poly = _mm_mul_pd(exponent,_mm_macc_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half,_mm_sub_pd(one,ewcljrsq)));
652 /* f6A = 6 * C6grid * (1 - poly) */
653 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
654 /* f6B = C6grid * exponent * beta^6 */
655 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
656 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
657 fvdw = _mm_mul_pd(_mm_macc_pd(_mm_msub_pd(c12_00,rinvsix,_mm_sub_pd(c6_00,f6A)),rinvsix,f6B),rinvsq00);
659 fscal = _mm_add_pd(felec,fvdw);
661 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
663 /* Update vectorial force */
664 fix0 = _mm_macc_pd(dx00,fscal,fix0);
665 fiy0 = _mm_macc_pd(dy00,fscal,fiy0);
666 fiz0 = _mm_macc_pd(dz00,fscal,fiz0);
668 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,
669 _mm_mul_pd(dx00,fscal),
670 _mm_mul_pd(dy00,fscal),
671 _mm_mul_pd(dz00,fscal));
673 /* Inner loop uses 60 flops */
676 /* End of innermost loop */
678 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
679 f+i_coord_offset,fshift+i_shift_offset);
681 /* Increment number of inner iterations */
682 inneriter += j_index_end - j_index_start;
684 /* Outer loop uses 7 flops */
687 /* Increment number of outer iterations */
690 /* Update outer/inner flops */
692 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*60);