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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse2_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_sse2_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);
96 __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,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);
212 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
213 vdwgridparam+vdwioffset0+vdwjidx0B);
215 /* EWALD ELECTROSTATICS */
217 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
218 ewrt = _mm_mul_pd(r00,ewtabscale);
219 ewitab = _mm_cvttpd_epi32(ewrt);
220 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
221 ewitab = _mm_slli_epi32(ewitab,2);
222 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
223 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
224 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
225 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
226 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
227 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
228 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
229 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
230 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
231 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
233 /* Analytical LJ-PME */
234 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
235 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
236 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
237 exponent = gmx_simd_exp_d(ewcljrsq);
238 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
239 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
240 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
241 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
242 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
243 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
244 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
245 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);
247 /* Update potential sum for this i atom from the interaction with this j atom. */
248 velecsum = _mm_add_pd(velecsum,velec);
249 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
251 fscal = _mm_add_pd(felec,fvdw);
253 /* Calculate temporary vectorial force */
254 tx = _mm_mul_pd(fscal,dx00);
255 ty = _mm_mul_pd(fscal,dy00);
256 tz = _mm_mul_pd(fscal,dz00);
258 /* Update vectorial force */
259 fix0 = _mm_add_pd(fix0,tx);
260 fiy0 = _mm_add_pd(fiy0,ty);
261 fiz0 = _mm_add_pd(fiz0,tz);
263 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
265 /* Inner loop uses 69 flops */
272 j_coord_offsetA = DIM*jnrA;
274 /* load j atom coordinates */
275 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
278 /* Calculate displacement vector */
279 dx00 = _mm_sub_pd(ix0,jx0);
280 dy00 = _mm_sub_pd(iy0,jy0);
281 dz00 = _mm_sub_pd(iz0,jz0);
283 /* Calculate squared distance and things based on it */
284 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
286 rinv00 = gmx_mm_invsqrt_pd(rsq00);
288 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
290 /* Load parameters for j particles */
291 jq0 = _mm_load_sd(charge+jnrA+0);
292 vdwjidx0A = 2*vdwtype[jnrA+0];
294 /**************************
295 * CALCULATE INTERACTIONS *
296 **************************/
298 r00 = _mm_mul_pd(rsq00,rinv00);
300 /* Compute parameters for interactions between i and j atoms */
301 qq00 = _mm_mul_pd(iq0,jq0);
302 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
304 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
306 /* EWALD ELECTROSTATICS */
308 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
309 ewrt = _mm_mul_pd(r00,ewtabscale);
310 ewitab = _mm_cvttpd_epi32(ewrt);
311 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
312 ewitab = _mm_slli_epi32(ewitab,2);
313 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
314 ewtabD = _mm_setzero_pd();
315 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
316 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
317 ewtabFn = _mm_setzero_pd();
318 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
319 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
320 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
321 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
322 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
324 /* Analytical LJ-PME */
325 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
326 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
327 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
328 exponent = gmx_simd_exp_d(ewcljrsq);
329 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
330 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
331 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
332 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
333 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
334 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
335 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
336 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);
338 /* Update potential sum for this i atom from the interaction with this j atom. */
339 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
340 velecsum = _mm_add_pd(velecsum,velec);
341 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
342 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
344 fscal = _mm_add_pd(felec,fvdw);
346 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
348 /* Calculate temporary vectorial force */
349 tx = _mm_mul_pd(fscal,dx00);
350 ty = _mm_mul_pd(fscal,dy00);
351 tz = _mm_mul_pd(fscal,dz00);
353 /* Update vectorial force */
354 fix0 = _mm_add_pd(fix0,tx);
355 fiy0 = _mm_add_pd(fiy0,ty);
356 fiz0 = _mm_add_pd(fiz0,tz);
358 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
360 /* Inner loop uses 69 flops */
363 /* End of innermost loop */
365 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
366 f+i_coord_offset,fshift+i_shift_offset);
369 /* Update potential energies */
370 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
371 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
373 /* Increment number of inner iterations */
374 inneriter += j_index_end - j_index_start;
376 /* Outer loop uses 9 flops */
379 /* Increment number of outer iterations */
382 /* Update outer/inner flops */
384 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*69);
387 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse2_double
388 * Electrostatics interaction: Ewald
389 * VdW interaction: LJEwald
390 * Geometry: Particle-Particle
391 * Calculate force/pot: Force
394 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse2_double
395 (t_nblist * gmx_restrict nlist,
396 rvec * gmx_restrict xx,
397 rvec * gmx_restrict ff,
398 t_forcerec * gmx_restrict fr,
399 t_mdatoms * gmx_restrict mdatoms,
400 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
401 t_nrnb * gmx_restrict nrnb)
403 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
404 * just 0 for non-waters.
405 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
406 * jnr indices corresponding to data put in the four positions in the SIMD register.
408 int i_shift_offset,i_coord_offset,outeriter,inneriter;
409 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
411 int j_coord_offsetA,j_coord_offsetB;
412 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
414 real *shiftvec,*fshift,*x,*f;
415 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
417 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
418 int vdwjidx0A,vdwjidx0B;
419 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
420 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
421 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
424 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
427 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
428 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
430 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
432 __m128d one_half = _mm_set1_pd(0.5);
433 __m128d minus_one = _mm_set1_pd(-1.0);
435 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
437 __m128d dummy_mask,cutoff_mask;
438 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
439 __m128d one = _mm_set1_pd(1.0);
440 __m128d two = _mm_set1_pd(2.0);
446 jindex = nlist->jindex;
448 shiftidx = nlist->shift;
450 shiftvec = fr->shift_vec[0];
451 fshift = fr->fshift[0];
452 facel = _mm_set1_pd(fr->epsfac);
453 charge = mdatoms->chargeA;
454 nvdwtype = fr->ntype;
456 vdwtype = mdatoms->typeA;
457 vdwgridparam = fr->ljpme_c6grid;
458 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
459 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
460 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
462 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
463 ewtab = fr->ic->tabq_coul_F;
464 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
465 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
467 /* Avoid stupid compiler warnings */
475 /* Start outer loop over neighborlists */
476 for(iidx=0; iidx<nri; iidx++)
478 /* Load shift vector for this list */
479 i_shift_offset = DIM*shiftidx[iidx];
481 /* Load limits for loop over neighbors */
482 j_index_start = jindex[iidx];
483 j_index_end = jindex[iidx+1];
485 /* Get outer coordinate index */
487 i_coord_offset = DIM*inr;
489 /* Load i particle coords and add shift vector */
490 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
492 fix0 = _mm_setzero_pd();
493 fiy0 = _mm_setzero_pd();
494 fiz0 = _mm_setzero_pd();
496 /* Load parameters for i particles */
497 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
498 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
500 /* Start inner kernel loop */
501 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
504 /* Get j neighbor index, and coordinate index */
507 j_coord_offsetA = DIM*jnrA;
508 j_coord_offsetB = DIM*jnrB;
510 /* load j atom coordinates */
511 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
514 /* Calculate displacement vector */
515 dx00 = _mm_sub_pd(ix0,jx0);
516 dy00 = _mm_sub_pd(iy0,jy0);
517 dz00 = _mm_sub_pd(iz0,jz0);
519 /* Calculate squared distance and things based on it */
520 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
522 rinv00 = gmx_mm_invsqrt_pd(rsq00);
524 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
526 /* Load parameters for j particles */
527 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
528 vdwjidx0A = 2*vdwtype[jnrA+0];
529 vdwjidx0B = 2*vdwtype[jnrB+0];
531 /**************************
532 * CALCULATE INTERACTIONS *
533 **************************/
535 r00 = _mm_mul_pd(rsq00,rinv00);
537 /* Compute parameters for interactions between i and j atoms */
538 qq00 = _mm_mul_pd(iq0,jq0);
539 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
540 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
542 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
543 vdwgridparam+vdwioffset0+vdwjidx0B);
545 /* EWALD ELECTROSTATICS */
547 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
548 ewrt = _mm_mul_pd(r00,ewtabscale);
549 ewitab = _mm_cvttpd_epi32(ewrt);
550 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
551 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
553 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
554 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
556 /* Analytical LJ-PME */
557 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
558 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
559 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
560 exponent = gmx_simd_exp_d(ewcljrsq);
561 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
562 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
563 /* f6A = 6 * C6grid * (1 - poly) */
564 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
565 /* f6B = C6grid * exponent * beta^6 */
566 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
567 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
568 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);
570 fscal = _mm_add_pd(felec,fvdw);
572 /* Calculate temporary vectorial force */
573 tx = _mm_mul_pd(fscal,dx00);
574 ty = _mm_mul_pd(fscal,dy00);
575 tz = _mm_mul_pd(fscal,dz00);
577 /* Update vectorial force */
578 fix0 = _mm_add_pd(fix0,tx);
579 fiy0 = _mm_add_pd(fiy0,ty);
580 fiz0 = _mm_add_pd(fiz0,tz);
582 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
584 /* Inner loop uses 59 flops */
591 j_coord_offsetA = DIM*jnrA;
593 /* load j atom coordinates */
594 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
597 /* Calculate displacement vector */
598 dx00 = _mm_sub_pd(ix0,jx0);
599 dy00 = _mm_sub_pd(iy0,jy0);
600 dz00 = _mm_sub_pd(iz0,jz0);
602 /* Calculate squared distance and things based on it */
603 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
605 rinv00 = gmx_mm_invsqrt_pd(rsq00);
607 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
609 /* Load parameters for j particles */
610 jq0 = _mm_load_sd(charge+jnrA+0);
611 vdwjidx0A = 2*vdwtype[jnrA+0];
613 /**************************
614 * CALCULATE INTERACTIONS *
615 **************************/
617 r00 = _mm_mul_pd(rsq00,rinv00);
619 /* Compute parameters for interactions between i and j atoms */
620 qq00 = _mm_mul_pd(iq0,jq0);
621 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
623 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
625 /* EWALD ELECTROSTATICS */
627 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
628 ewrt = _mm_mul_pd(r00,ewtabscale);
629 ewitab = _mm_cvttpd_epi32(ewrt);
630 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
631 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
632 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
633 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
635 /* Analytical LJ-PME */
636 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
637 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
638 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
639 exponent = gmx_simd_exp_d(ewcljrsq);
640 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
641 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
642 /* f6A = 6 * C6grid * (1 - poly) */
643 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
644 /* f6B = C6grid * exponent * beta^6 */
645 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
646 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
647 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);
649 fscal = _mm_add_pd(felec,fvdw);
651 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
653 /* Calculate temporary vectorial force */
654 tx = _mm_mul_pd(fscal,dx00);
655 ty = _mm_mul_pd(fscal,dy00);
656 tz = _mm_mul_pd(fscal,dz00);
658 /* Update vectorial force */
659 fix0 = _mm_add_pd(fix0,tx);
660 fiy0 = _mm_add_pd(fiy0,ty);
661 fiz0 = _mm_add_pd(fiz0,tz);
663 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
665 /* Inner loop uses 59 flops */
668 /* End of innermost loop */
670 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
671 f+i_coord_offset,fshift+i_shift_offset);
673 /* Increment number of inner iterations */
674 inneriter += j_index_end - j_index_start;
676 /* Outer loop uses 7 flops */
679 /* Increment number of outer iterations */
682 /* Update outer/inner flops */
684 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*59);