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36 * Note: this file was generated by the GROMACS sse4_1_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "types/simple.h"
44 #include "gromacs/math/vec.h"
47 #include "gromacs/simd/math_x86_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse4_1_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LJEwald
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_VF_sse4_1_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
82 int vdwjidx0A,vdwjidx0B;
83 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
84 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
85 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
88 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
94 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
96 __m128d one_half = _mm_set1_pd(0.5);
97 __m128d minus_one = _mm_set1_pd(-1.0);
99 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
101 __m128d dummy_mask,cutoff_mask;
102 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
103 __m128d one = _mm_set1_pd(1.0);
104 __m128d two = _mm_set1_pd(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_pd(fr->epsfac);
117 charge = mdatoms->chargeA;
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
121 vdwgridparam = fr->ljpme_c6grid;
122 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
123 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
124 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
126 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
127 ewtab = fr->ic->tabq_coul_FDV0;
128 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
129 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
131 /* Avoid stupid compiler warnings */
139 /* Start outer loop over neighborlists */
140 for(iidx=0; iidx<nri; iidx++)
142 /* Load shift vector for this list */
143 i_shift_offset = DIM*shiftidx[iidx];
145 /* Load limits for loop over neighbors */
146 j_index_start = jindex[iidx];
147 j_index_end = jindex[iidx+1];
149 /* Get outer coordinate index */
151 i_coord_offset = DIM*inr;
153 /* Load i particle coords and add shift vector */
154 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
156 fix0 = _mm_setzero_pd();
157 fiy0 = _mm_setzero_pd();
158 fiz0 = _mm_setzero_pd();
160 /* Load parameters for i particles */
161 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
162 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
164 /* Reset potential sums */
165 velecsum = _mm_setzero_pd();
166 vvdwsum = _mm_setzero_pd();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
172 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
178 /* load j atom coordinates */
179 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
182 /* Calculate displacement vector */
183 dx00 = _mm_sub_pd(ix0,jx0);
184 dy00 = _mm_sub_pd(iy0,jy0);
185 dz00 = _mm_sub_pd(iz0,jz0);
187 /* Calculate squared distance and things based on it */
188 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
190 rinv00 = gmx_mm_invsqrt_pd(rsq00);
192 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
196 vdwjidx0A = 2*vdwtype[jnrA+0];
197 vdwjidx0B = 2*vdwtype[jnrB+0];
199 /**************************
200 * CALCULATE INTERACTIONS *
201 **************************/
203 r00 = _mm_mul_pd(rsq00,rinv00);
205 /* Compute parameters for interactions between i and j atoms */
206 qq00 = _mm_mul_pd(iq0,jq0);
207 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
208 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
209 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
210 vdwgridparam+vdwioffset0+vdwjidx0B);
212 /* EWALD ELECTROSTATICS */
214 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
215 ewrt = _mm_mul_pd(r00,ewtabscale);
216 ewitab = _mm_cvttpd_epi32(ewrt);
217 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
218 ewitab = _mm_slli_epi32(ewitab,2);
219 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
220 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
221 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
222 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
223 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
224 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
225 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
226 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
227 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
228 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
230 /* Analytical LJ-PME */
231 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
232 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
233 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
234 exponent = gmx_simd_exp_d(ewcljrsq);
235 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
236 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
237 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
238 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
239 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
240 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
241 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
242 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);
244 /* Update potential sum for this i atom from the interaction with this j atom. */
245 velecsum = _mm_add_pd(velecsum,velec);
246 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
248 fscal = _mm_add_pd(felec,fvdw);
250 /* Calculate temporary vectorial force */
251 tx = _mm_mul_pd(fscal,dx00);
252 ty = _mm_mul_pd(fscal,dy00);
253 tz = _mm_mul_pd(fscal,dz00);
255 /* Update vectorial force */
256 fix0 = _mm_add_pd(fix0,tx);
257 fiy0 = _mm_add_pd(fiy0,ty);
258 fiz0 = _mm_add_pd(fiz0,tz);
260 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
262 /* Inner loop uses 69 flops */
269 j_coord_offsetA = DIM*jnrA;
271 /* load j atom coordinates */
272 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
275 /* Calculate displacement vector */
276 dx00 = _mm_sub_pd(ix0,jx0);
277 dy00 = _mm_sub_pd(iy0,jy0);
278 dz00 = _mm_sub_pd(iz0,jz0);
280 /* Calculate squared distance and things based on it */
281 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
283 rinv00 = gmx_mm_invsqrt_pd(rsq00);
285 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
287 /* Load parameters for j particles */
288 jq0 = _mm_load_sd(charge+jnrA+0);
289 vdwjidx0A = 2*vdwtype[jnrA+0];
291 /**************************
292 * CALCULATE INTERACTIONS *
293 **************************/
295 r00 = _mm_mul_pd(rsq00,rinv00);
297 /* Compute parameters for interactions between i and j atoms */
298 qq00 = _mm_mul_pd(iq0,jq0);
299 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
301 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
303 /* EWALD ELECTROSTATICS */
305 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
306 ewrt = _mm_mul_pd(r00,ewtabscale);
307 ewitab = _mm_cvttpd_epi32(ewrt);
308 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
309 ewitab = _mm_slli_epi32(ewitab,2);
310 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
311 ewtabD = _mm_setzero_pd();
312 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
313 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
314 ewtabFn = _mm_setzero_pd();
315 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
316 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
317 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
318 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
319 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
321 /* Analytical LJ-PME */
322 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
323 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
324 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
325 exponent = gmx_simd_exp_d(ewcljrsq);
326 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
327 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
328 /* vvdw6 = [C6 - C6grid * (1-poly)]/r6 */
329 vvdw6 = _mm_mul_pd(_mm_sub_pd(c6_00,_mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly))),rinvsix);
330 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
331 vvdw = _mm_sub_pd(_mm_mul_pd(vvdw12,one_twelfth),_mm_mul_pd(vvdw6,one_sixth));
332 /* fvdw = vvdw12/r - (vvdw6/r + (C6grid * exponent * beta^6)/r) */
333 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);
335 /* Update potential sum for this i atom from the interaction with this j atom. */
336 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
337 velecsum = _mm_add_pd(velecsum,velec);
338 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
339 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
341 fscal = _mm_add_pd(felec,fvdw);
343 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
345 /* Calculate temporary vectorial force */
346 tx = _mm_mul_pd(fscal,dx00);
347 ty = _mm_mul_pd(fscal,dy00);
348 tz = _mm_mul_pd(fscal,dz00);
350 /* Update vectorial force */
351 fix0 = _mm_add_pd(fix0,tx);
352 fiy0 = _mm_add_pd(fiy0,ty);
353 fiz0 = _mm_add_pd(fiz0,tz);
355 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
357 /* Inner loop uses 69 flops */
360 /* End of innermost loop */
362 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
363 f+i_coord_offset,fshift+i_shift_offset);
366 /* Update potential energies */
367 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
368 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
370 /* Increment number of inner iterations */
371 inneriter += j_index_end - j_index_start;
373 /* Outer loop uses 9 flops */
376 /* Increment number of outer iterations */
379 /* Update outer/inner flops */
381 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*69);
384 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse4_1_double
385 * Electrostatics interaction: Ewald
386 * VdW interaction: LJEwald
387 * Geometry: Particle-Particle
388 * Calculate force/pot: Force
391 nb_kernel_ElecEw_VdwLJEw_GeomP1P1_F_sse4_1_double
392 (t_nblist * gmx_restrict nlist,
393 rvec * gmx_restrict xx,
394 rvec * gmx_restrict ff,
395 t_forcerec * gmx_restrict fr,
396 t_mdatoms * gmx_restrict mdatoms,
397 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
398 t_nrnb * gmx_restrict nrnb)
400 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
401 * just 0 for non-waters.
402 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
403 * jnr indices corresponding to data put in the four positions in the SIMD register.
405 int i_shift_offset,i_coord_offset,outeriter,inneriter;
406 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
408 int j_coord_offsetA,j_coord_offsetB;
409 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
411 real *shiftvec,*fshift,*x,*f;
412 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
414 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
415 int vdwjidx0A,vdwjidx0B;
416 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
417 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
418 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
421 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
424 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
425 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
427 __m128d ewclj,ewclj2,ewclj6,ewcljrsq,poly,exponent,f6A,f6B,sh_lj_ewald;
429 __m128d one_half = _mm_set1_pd(0.5);
430 __m128d minus_one = _mm_set1_pd(-1.0);
432 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
434 __m128d dummy_mask,cutoff_mask;
435 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
436 __m128d one = _mm_set1_pd(1.0);
437 __m128d two = _mm_set1_pd(2.0);
443 jindex = nlist->jindex;
445 shiftidx = nlist->shift;
447 shiftvec = fr->shift_vec[0];
448 fshift = fr->fshift[0];
449 facel = _mm_set1_pd(fr->epsfac);
450 charge = mdatoms->chargeA;
451 nvdwtype = fr->ntype;
453 vdwtype = mdatoms->typeA;
454 vdwgridparam = fr->ljpme_c6grid;
455 sh_lj_ewald = _mm_set1_pd(fr->ic->sh_lj_ewald);
456 ewclj = _mm_set1_pd(fr->ewaldcoeff_lj);
457 ewclj2 = _mm_mul_pd(minus_one,_mm_mul_pd(ewclj,ewclj));
459 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
460 ewtab = fr->ic->tabq_coul_F;
461 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
462 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
464 /* Avoid stupid compiler warnings */
472 /* Start outer loop over neighborlists */
473 for(iidx=0; iidx<nri; iidx++)
475 /* Load shift vector for this list */
476 i_shift_offset = DIM*shiftidx[iidx];
478 /* Load limits for loop over neighbors */
479 j_index_start = jindex[iidx];
480 j_index_end = jindex[iidx+1];
482 /* Get outer coordinate index */
484 i_coord_offset = DIM*inr;
486 /* Load i particle coords and add shift vector */
487 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
489 fix0 = _mm_setzero_pd();
490 fiy0 = _mm_setzero_pd();
491 fiz0 = _mm_setzero_pd();
493 /* Load parameters for i particles */
494 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
495 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
497 /* Start inner kernel loop */
498 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
501 /* Get j neighbor index, and coordinate index */
504 j_coord_offsetA = DIM*jnrA;
505 j_coord_offsetB = DIM*jnrB;
507 /* load j atom coordinates */
508 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
511 /* Calculate displacement vector */
512 dx00 = _mm_sub_pd(ix0,jx0);
513 dy00 = _mm_sub_pd(iy0,jy0);
514 dz00 = _mm_sub_pd(iz0,jz0);
516 /* Calculate squared distance and things based on it */
517 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
519 rinv00 = gmx_mm_invsqrt_pd(rsq00);
521 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
523 /* Load parameters for j particles */
524 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
525 vdwjidx0A = 2*vdwtype[jnrA+0];
526 vdwjidx0B = 2*vdwtype[jnrB+0];
528 /**************************
529 * CALCULATE INTERACTIONS *
530 **************************/
532 r00 = _mm_mul_pd(rsq00,rinv00);
534 /* Compute parameters for interactions between i and j atoms */
535 qq00 = _mm_mul_pd(iq0,jq0);
536 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
537 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
538 c6grid_00 = gmx_mm_load_2real_swizzle_pd(vdwgridparam+vdwioffset0+vdwjidx0A,
539 vdwgridparam+vdwioffset0+vdwjidx0B);
541 /* EWALD ELECTROSTATICS */
543 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
544 ewrt = _mm_mul_pd(r00,ewtabscale);
545 ewitab = _mm_cvttpd_epi32(ewrt);
546 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
547 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
549 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
550 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
552 /* Analytical LJ-PME */
553 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
554 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
555 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
556 exponent = gmx_simd_exp_d(ewcljrsq);
557 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
558 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
559 /* f6A = 6 * C6grid * (1 - poly) */
560 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
561 /* f6B = C6grid * exponent * beta^6 */
562 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
563 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
564 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);
566 fscal = _mm_add_pd(felec,fvdw);
568 /* Calculate temporary vectorial force */
569 tx = _mm_mul_pd(fscal,dx00);
570 ty = _mm_mul_pd(fscal,dy00);
571 tz = _mm_mul_pd(fscal,dz00);
573 /* Update vectorial force */
574 fix0 = _mm_add_pd(fix0,tx);
575 fiy0 = _mm_add_pd(fiy0,ty);
576 fiz0 = _mm_add_pd(fiz0,tz);
578 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
580 /* Inner loop uses 59 flops */
587 j_coord_offsetA = DIM*jnrA;
589 /* load j atom coordinates */
590 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
593 /* Calculate displacement vector */
594 dx00 = _mm_sub_pd(ix0,jx0);
595 dy00 = _mm_sub_pd(iy0,jy0);
596 dz00 = _mm_sub_pd(iz0,jz0);
598 /* Calculate squared distance and things based on it */
599 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
601 rinv00 = gmx_mm_invsqrt_pd(rsq00);
603 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
605 /* Load parameters for j particles */
606 jq0 = _mm_load_sd(charge+jnrA+0);
607 vdwjidx0A = 2*vdwtype[jnrA+0];
609 /**************************
610 * CALCULATE INTERACTIONS *
611 **************************/
613 r00 = _mm_mul_pd(rsq00,rinv00);
615 /* Compute parameters for interactions between i and j atoms */
616 qq00 = _mm_mul_pd(iq0,jq0);
617 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
619 c6grid_00 = gmx_mm_load_1real_pd(vdwgridparam+vdwioffset0+vdwjidx0A);
621 /* EWALD ELECTROSTATICS */
623 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
624 ewrt = _mm_mul_pd(r00,ewtabscale);
625 ewitab = _mm_cvttpd_epi32(ewrt);
626 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
627 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
628 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
629 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
631 /* Analytical LJ-PME */
632 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
633 ewcljrsq = _mm_mul_pd(ewclj2,rsq00);
634 ewclj6 = _mm_mul_pd(ewclj2,_mm_mul_pd(ewclj2,ewclj2));
635 exponent = gmx_simd_exp_d(ewcljrsq);
636 /* poly = exp(-(beta*r)^2) * (1 + (beta*r)^2 + (beta*r)^4 /2) */
637 poly = _mm_mul_pd(exponent,_mm_add_pd(_mm_sub_pd(one,ewcljrsq),_mm_mul_pd(_mm_mul_pd(ewcljrsq,ewcljrsq),one_half)));
638 /* f6A = 6 * C6grid * (1 - poly) */
639 f6A = _mm_mul_pd(c6grid_00,_mm_sub_pd(one,poly));
640 /* f6B = C6grid * exponent * beta^6 */
641 f6B = _mm_mul_pd(_mm_mul_pd(c6grid_00,one_sixth),_mm_mul_pd(exponent,ewclj6));
642 /* fvdw = 12*C12/r13 - ((6*C6 - f6A)/r6 + f6B)/r */
643 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);
645 fscal = _mm_add_pd(felec,fvdw);
647 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
649 /* Calculate temporary vectorial force */
650 tx = _mm_mul_pd(fscal,dx00);
651 ty = _mm_mul_pd(fscal,dy00);
652 tz = _mm_mul_pd(fscal,dz00);
654 /* Update vectorial force */
655 fix0 = _mm_add_pd(fix0,tx);
656 fiy0 = _mm_add_pd(fiy0,ty);
657 fiz0 = _mm_add_pd(fiz0,tz);
659 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
661 /* Inner loop uses 59 flops */
664 /* End of innermost loop */
666 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
667 f+i_coord_offset,fshift+i_shift_offset);
669 /* Increment number of inner iterations */
670 inneriter += j_index_end - j_index_start;
672 /* Outer loop uses 7 flops */
675 /* Increment number of outer iterations */
678 /* Update outer/inner flops */
680 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*59);