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36 * Note: this file was generated by the GROMACS sse2_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_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse2_double
52 * Electrostatics interaction: Ewald
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse2_double
59 (t_nblist * gmx_restrict nlist,
60 rvec * gmx_restrict xx,
61 rvec * gmx_restrict ff,
62 t_forcerec * gmx_restrict fr,
63 t_mdatoms * gmx_restrict mdatoms,
64 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
65 t_nrnb * gmx_restrict nrnb)
67 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
68 * just 0 for non-waters.
69 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
70 * jnr indices corresponding to data put in the four positions in the SIMD register.
72 int i_shift_offset,i_coord_offset,outeriter,inneriter;
73 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
75 int j_coord_offsetA,j_coord_offsetB;
76 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
78 real *shiftvec,*fshift,*x,*f;
79 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
81 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
96 __m128d dummy_mask,cutoff_mask;
97 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
98 __m128d one = _mm_set1_pd(1.0);
99 __m128d two = _mm_set1_pd(2.0);
105 jindex = nlist->jindex;
107 shiftidx = nlist->shift;
109 shiftvec = fr->shift_vec[0];
110 fshift = fr->fshift[0];
111 facel = _mm_set1_pd(fr->epsfac);
112 charge = mdatoms->chargeA;
113 nvdwtype = fr->ntype;
115 vdwtype = mdatoms->typeA;
117 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
118 ewtab = fr->ic->tabq_coul_FDV0;
119 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
120 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
122 /* Avoid stupid compiler warnings */
130 /* Start outer loop over neighborlists */
131 for(iidx=0; iidx<nri; iidx++)
133 /* Load shift vector for this list */
134 i_shift_offset = DIM*shiftidx[iidx];
136 /* Load limits for loop over neighbors */
137 j_index_start = jindex[iidx];
138 j_index_end = jindex[iidx+1];
140 /* Get outer coordinate index */
142 i_coord_offset = DIM*inr;
144 /* Load i particle coords and add shift vector */
145 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
147 fix0 = _mm_setzero_pd();
148 fiy0 = _mm_setzero_pd();
149 fiz0 = _mm_setzero_pd();
151 /* Load parameters for i particles */
152 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
153 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
155 /* Reset potential sums */
156 velecsum = _mm_setzero_pd();
157 vvdwsum = _mm_setzero_pd();
159 /* Start inner kernel loop */
160 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
163 /* Get j neighbor index, and coordinate index */
166 j_coord_offsetA = DIM*jnrA;
167 j_coord_offsetB = DIM*jnrB;
169 /* load j atom coordinates */
170 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
173 /* Calculate displacement vector */
174 dx00 = _mm_sub_pd(ix0,jx0);
175 dy00 = _mm_sub_pd(iy0,jy0);
176 dz00 = _mm_sub_pd(iz0,jz0);
178 /* Calculate squared distance and things based on it */
179 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
181 rinv00 = gmx_mm_invsqrt_pd(rsq00);
183 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
185 /* Load parameters for j particles */
186 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
187 vdwjidx0A = 2*vdwtype[jnrA+0];
188 vdwjidx0B = 2*vdwtype[jnrB+0];
190 /**************************
191 * CALCULATE INTERACTIONS *
192 **************************/
194 r00 = _mm_mul_pd(rsq00,rinv00);
196 /* Compute parameters for interactions between i and j atoms */
197 qq00 = _mm_mul_pd(iq0,jq0);
198 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
199 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
201 /* EWALD ELECTROSTATICS */
203 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
204 ewrt = _mm_mul_pd(r00,ewtabscale);
205 ewitab = _mm_cvttpd_epi32(ewrt);
206 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
207 ewitab = _mm_slli_epi32(ewitab,2);
208 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
209 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
210 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
211 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
212 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
213 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
214 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
215 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
216 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
217 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
219 /* LENNARD-JONES DISPERSION/REPULSION */
221 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
222 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
223 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
224 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
225 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
227 /* Update potential sum for this i atom from the interaction with this j atom. */
228 velecsum = _mm_add_pd(velecsum,velec);
229 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
231 fscal = _mm_add_pd(felec,fvdw);
233 /* Calculate temporary vectorial force */
234 tx = _mm_mul_pd(fscal,dx00);
235 ty = _mm_mul_pd(fscal,dy00);
236 tz = _mm_mul_pd(fscal,dz00);
238 /* Update vectorial force */
239 fix0 = _mm_add_pd(fix0,tx);
240 fiy0 = _mm_add_pd(fiy0,ty);
241 fiz0 = _mm_add_pd(fiz0,tz);
243 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
245 /* Inner loop uses 53 flops */
252 j_coord_offsetA = DIM*jnrA;
254 /* load j atom coordinates */
255 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
258 /* Calculate displacement vector */
259 dx00 = _mm_sub_pd(ix0,jx0);
260 dy00 = _mm_sub_pd(iy0,jy0);
261 dz00 = _mm_sub_pd(iz0,jz0);
263 /* Calculate squared distance and things based on it */
264 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
266 rinv00 = gmx_mm_invsqrt_pd(rsq00);
268 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
270 /* Load parameters for j particles */
271 jq0 = _mm_load_sd(charge+jnrA+0);
272 vdwjidx0A = 2*vdwtype[jnrA+0];
274 /**************************
275 * CALCULATE INTERACTIONS *
276 **************************/
278 r00 = _mm_mul_pd(rsq00,rinv00);
280 /* Compute parameters for interactions between i and j atoms */
281 qq00 = _mm_mul_pd(iq0,jq0);
282 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
284 /* EWALD ELECTROSTATICS */
286 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
287 ewrt = _mm_mul_pd(r00,ewtabscale);
288 ewitab = _mm_cvttpd_epi32(ewrt);
289 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
290 ewitab = _mm_slli_epi32(ewitab,2);
291 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
292 ewtabD = _mm_setzero_pd();
293 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
294 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
295 ewtabFn = _mm_setzero_pd();
296 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
297 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
298 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
299 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
300 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
302 /* LENNARD-JONES DISPERSION/REPULSION */
304 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
305 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
306 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
307 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
308 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
310 /* Update potential sum for this i atom from the interaction with this j atom. */
311 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
312 velecsum = _mm_add_pd(velecsum,velec);
313 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
314 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
316 fscal = _mm_add_pd(felec,fvdw);
318 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
320 /* Calculate temporary vectorial force */
321 tx = _mm_mul_pd(fscal,dx00);
322 ty = _mm_mul_pd(fscal,dy00);
323 tz = _mm_mul_pd(fscal,dz00);
325 /* Update vectorial force */
326 fix0 = _mm_add_pd(fix0,tx);
327 fiy0 = _mm_add_pd(fiy0,ty);
328 fiz0 = _mm_add_pd(fiz0,tz);
330 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
332 /* Inner loop uses 53 flops */
335 /* End of innermost loop */
337 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
338 f+i_coord_offset,fshift+i_shift_offset);
341 /* Update potential energies */
342 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
343 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
345 /* Increment number of inner iterations */
346 inneriter += j_index_end - j_index_start;
348 /* Outer loop uses 9 flops */
351 /* Increment number of outer iterations */
354 /* Update outer/inner flops */
356 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*53);
359 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_double
360 * Electrostatics interaction: Ewald
361 * VdW interaction: LennardJones
362 * Geometry: Particle-Particle
363 * Calculate force/pot: Force
366 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse2_double
367 (t_nblist * gmx_restrict nlist,
368 rvec * gmx_restrict xx,
369 rvec * gmx_restrict ff,
370 t_forcerec * gmx_restrict fr,
371 t_mdatoms * gmx_restrict mdatoms,
372 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
373 t_nrnb * gmx_restrict nrnb)
375 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
376 * just 0 for non-waters.
377 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
378 * jnr indices corresponding to data put in the four positions in the SIMD register.
380 int i_shift_offset,i_coord_offset,outeriter,inneriter;
381 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
383 int j_coord_offsetA,j_coord_offsetB;
384 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
386 real *shiftvec,*fshift,*x,*f;
387 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
389 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
390 int vdwjidx0A,vdwjidx0B;
391 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
392 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
393 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
396 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
399 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
400 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
402 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
404 __m128d dummy_mask,cutoff_mask;
405 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
406 __m128d one = _mm_set1_pd(1.0);
407 __m128d two = _mm_set1_pd(2.0);
413 jindex = nlist->jindex;
415 shiftidx = nlist->shift;
417 shiftvec = fr->shift_vec[0];
418 fshift = fr->fshift[0];
419 facel = _mm_set1_pd(fr->epsfac);
420 charge = mdatoms->chargeA;
421 nvdwtype = fr->ntype;
423 vdwtype = mdatoms->typeA;
425 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
426 ewtab = fr->ic->tabq_coul_F;
427 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
428 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
430 /* Avoid stupid compiler warnings */
438 /* Start outer loop over neighborlists */
439 for(iidx=0; iidx<nri; iidx++)
441 /* Load shift vector for this list */
442 i_shift_offset = DIM*shiftidx[iidx];
444 /* Load limits for loop over neighbors */
445 j_index_start = jindex[iidx];
446 j_index_end = jindex[iidx+1];
448 /* Get outer coordinate index */
450 i_coord_offset = DIM*inr;
452 /* Load i particle coords and add shift vector */
453 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
455 fix0 = _mm_setzero_pd();
456 fiy0 = _mm_setzero_pd();
457 fiz0 = _mm_setzero_pd();
459 /* Load parameters for i particles */
460 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
461 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
463 /* Start inner kernel loop */
464 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
467 /* Get j neighbor index, and coordinate index */
470 j_coord_offsetA = DIM*jnrA;
471 j_coord_offsetB = DIM*jnrB;
473 /* load j atom coordinates */
474 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
477 /* Calculate displacement vector */
478 dx00 = _mm_sub_pd(ix0,jx0);
479 dy00 = _mm_sub_pd(iy0,jy0);
480 dz00 = _mm_sub_pd(iz0,jz0);
482 /* Calculate squared distance and things based on it */
483 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
485 rinv00 = gmx_mm_invsqrt_pd(rsq00);
487 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
489 /* Load parameters for j particles */
490 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
491 vdwjidx0A = 2*vdwtype[jnrA+0];
492 vdwjidx0B = 2*vdwtype[jnrB+0];
494 /**************************
495 * CALCULATE INTERACTIONS *
496 **************************/
498 r00 = _mm_mul_pd(rsq00,rinv00);
500 /* Compute parameters for interactions between i and j atoms */
501 qq00 = _mm_mul_pd(iq0,jq0);
502 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
503 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
505 /* EWALD ELECTROSTATICS */
507 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
508 ewrt = _mm_mul_pd(r00,ewtabscale);
509 ewitab = _mm_cvttpd_epi32(ewrt);
510 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
511 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
513 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
514 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
516 /* LENNARD-JONES DISPERSION/REPULSION */
518 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
519 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
521 fscal = _mm_add_pd(felec,fvdw);
523 /* Calculate temporary vectorial force */
524 tx = _mm_mul_pd(fscal,dx00);
525 ty = _mm_mul_pd(fscal,dy00);
526 tz = _mm_mul_pd(fscal,dz00);
528 /* Update vectorial force */
529 fix0 = _mm_add_pd(fix0,tx);
530 fiy0 = _mm_add_pd(fiy0,ty);
531 fiz0 = _mm_add_pd(fiz0,tz);
533 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
535 /* Inner loop uses 43 flops */
542 j_coord_offsetA = DIM*jnrA;
544 /* load j atom coordinates */
545 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
548 /* Calculate displacement vector */
549 dx00 = _mm_sub_pd(ix0,jx0);
550 dy00 = _mm_sub_pd(iy0,jy0);
551 dz00 = _mm_sub_pd(iz0,jz0);
553 /* Calculate squared distance and things based on it */
554 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
556 rinv00 = gmx_mm_invsqrt_pd(rsq00);
558 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
560 /* Load parameters for j particles */
561 jq0 = _mm_load_sd(charge+jnrA+0);
562 vdwjidx0A = 2*vdwtype[jnrA+0];
564 /**************************
565 * CALCULATE INTERACTIONS *
566 **************************/
568 r00 = _mm_mul_pd(rsq00,rinv00);
570 /* Compute parameters for interactions between i and j atoms */
571 qq00 = _mm_mul_pd(iq0,jq0);
572 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
574 /* EWALD ELECTROSTATICS */
576 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
577 ewrt = _mm_mul_pd(r00,ewtabscale);
578 ewitab = _mm_cvttpd_epi32(ewrt);
579 eweps = _mm_sub_pd(ewrt,_mm_cvtepi32_pd(ewitab));
580 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
581 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
582 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
584 /* LENNARD-JONES DISPERSION/REPULSION */
586 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
587 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
589 fscal = _mm_add_pd(felec,fvdw);
591 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
593 /* Calculate temporary vectorial force */
594 tx = _mm_mul_pd(fscal,dx00);
595 ty = _mm_mul_pd(fscal,dy00);
596 tz = _mm_mul_pd(fscal,dz00);
598 /* Update vectorial force */
599 fix0 = _mm_add_pd(fix0,tx);
600 fiy0 = _mm_add_pd(fiy0,ty);
601 fiz0 = _mm_add_pd(fiz0,tz);
603 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
605 /* Inner loop uses 43 flops */
608 /* End of innermost loop */
610 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
611 f+i_coord_offset,fshift+i_shift_offset);
613 /* Increment number of inner iterations */
614 inneriter += j_index_end - j_index_start;
616 /* Outer loop uses 7 flops */
619 /* Increment number of outer iterations */
622 /* Update outer/inner flops */
624 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*43);