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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
50 #include "kernelutil_x86_sse4_1_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse4_1_double
54 * Electrostatics interaction: Ewald
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecEw_VdwLJ_GeomP1P1_VF_sse4_1_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 ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
98 __m128d dummy_mask,cutoff_mask;
99 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
100 __m128d one = _mm_set1_pd(1.0);
101 __m128d two = _mm_set1_pd(2.0);
107 jindex = nlist->jindex;
109 shiftidx = nlist->shift;
111 shiftvec = fr->shift_vec[0];
112 fshift = fr->fshift[0];
113 facel = _mm_set1_pd(fr->epsfac);
114 charge = mdatoms->chargeA;
115 nvdwtype = fr->ntype;
117 vdwtype = mdatoms->typeA;
119 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
120 ewtab = fr->ic->tabq_coul_FDV0;
121 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
122 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
124 /* Avoid stupid compiler warnings */
132 /* Start outer loop over neighborlists */
133 for(iidx=0; iidx<nri; iidx++)
135 /* Load shift vector for this list */
136 i_shift_offset = DIM*shiftidx[iidx];
138 /* Load limits for loop over neighbors */
139 j_index_start = jindex[iidx];
140 j_index_end = jindex[iidx+1];
142 /* Get outer coordinate index */
144 i_coord_offset = DIM*inr;
146 /* Load i particle coords and add shift vector */
147 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
149 fix0 = _mm_setzero_pd();
150 fiy0 = _mm_setzero_pd();
151 fiz0 = _mm_setzero_pd();
153 /* Load parameters for i particles */
154 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 /* Reset potential sums */
158 velecsum = _mm_setzero_pd();
159 vvdwsum = _mm_setzero_pd();
161 /* Start inner kernel loop */
162 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
165 /* Get j neighbor index, and coordinate index */
168 j_coord_offsetA = DIM*jnrA;
169 j_coord_offsetB = DIM*jnrB;
171 /* load j atom coordinates */
172 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
175 /* Calculate displacement vector */
176 dx00 = _mm_sub_pd(ix0,jx0);
177 dy00 = _mm_sub_pd(iy0,jy0);
178 dz00 = _mm_sub_pd(iz0,jz0);
180 /* Calculate squared distance and things based on it */
181 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
183 rinv00 = gmx_mm_invsqrt_pd(rsq00);
185 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
187 /* Load parameters for j particles */
188 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
189 vdwjidx0A = 2*vdwtype[jnrA+0];
190 vdwjidx0B = 2*vdwtype[jnrB+0];
192 /**************************
193 * CALCULATE INTERACTIONS *
194 **************************/
196 r00 = _mm_mul_pd(rsq00,rinv00);
198 /* Compute parameters for interactions between i and j atoms */
199 qq00 = _mm_mul_pd(iq0,jq0);
200 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
201 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
203 /* EWALD ELECTROSTATICS */
205 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
206 ewrt = _mm_mul_pd(r00,ewtabscale);
207 ewitab = _mm_cvttpd_epi32(ewrt);
208 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
209 ewitab = _mm_slli_epi32(ewitab,2);
210 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
211 ewtabD = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,1) );
212 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
213 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
214 ewtabFn = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,1) +2);
215 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
216 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
217 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
218 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
219 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
221 /* LENNARD-JONES DISPERSION/REPULSION */
223 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
224 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
225 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
226 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
227 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
229 /* Update potential sum for this i atom from the interaction with this j atom. */
230 velecsum = _mm_add_pd(velecsum,velec);
231 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
233 fscal = _mm_add_pd(felec,fvdw);
235 /* Calculate temporary vectorial force */
236 tx = _mm_mul_pd(fscal,dx00);
237 ty = _mm_mul_pd(fscal,dy00);
238 tz = _mm_mul_pd(fscal,dz00);
240 /* Update vectorial force */
241 fix0 = _mm_add_pd(fix0,tx);
242 fiy0 = _mm_add_pd(fiy0,ty);
243 fiz0 = _mm_add_pd(fiz0,tz);
245 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
247 /* Inner loop uses 53 flops */
254 j_coord_offsetA = DIM*jnrA;
256 /* load j atom coordinates */
257 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
260 /* Calculate displacement vector */
261 dx00 = _mm_sub_pd(ix0,jx0);
262 dy00 = _mm_sub_pd(iy0,jy0);
263 dz00 = _mm_sub_pd(iz0,jz0);
265 /* Calculate squared distance and things based on it */
266 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
268 rinv00 = gmx_mm_invsqrt_pd(rsq00);
270 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
272 /* Load parameters for j particles */
273 jq0 = _mm_load_sd(charge+jnrA+0);
274 vdwjidx0A = 2*vdwtype[jnrA+0];
276 /**************************
277 * CALCULATE INTERACTIONS *
278 **************************/
280 r00 = _mm_mul_pd(rsq00,rinv00);
282 /* Compute parameters for interactions between i and j atoms */
283 qq00 = _mm_mul_pd(iq0,jq0);
284 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
286 /* EWALD ELECTROSTATICS */
288 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
289 ewrt = _mm_mul_pd(r00,ewtabscale);
290 ewitab = _mm_cvttpd_epi32(ewrt);
291 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
292 ewitab = _mm_slli_epi32(ewitab,2);
293 ewtabF = _mm_load_pd( ewtab + gmx_mm_extract_epi32(ewitab,0) );
294 ewtabD = _mm_setzero_pd();
295 GMX_MM_TRANSPOSE2_PD(ewtabF,ewtabD);
296 ewtabV = _mm_load_sd( ewtab + gmx_mm_extract_epi32(ewitab,0) +2);
297 ewtabFn = _mm_setzero_pd();
298 GMX_MM_TRANSPOSE2_PD(ewtabV,ewtabFn);
299 felec = _mm_add_pd(ewtabF,_mm_mul_pd(eweps,ewtabD));
300 velec = _mm_sub_pd(ewtabV,_mm_mul_pd(_mm_mul_pd(ewtabhalfspace,eweps),_mm_add_pd(ewtabF,felec)));
301 velec = _mm_mul_pd(qq00,_mm_sub_pd(rinv00,velec));
302 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
304 /* LENNARD-JONES DISPERSION/REPULSION */
306 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
307 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
308 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
309 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
310 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
312 /* Update potential sum for this i atom from the interaction with this j atom. */
313 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
314 velecsum = _mm_add_pd(velecsum,velec);
315 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
316 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
318 fscal = _mm_add_pd(felec,fvdw);
320 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
322 /* Calculate temporary vectorial force */
323 tx = _mm_mul_pd(fscal,dx00);
324 ty = _mm_mul_pd(fscal,dy00);
325 tz = _mm_mul_pd(fscal,dz00);
327 /* Update vectorial force */
328 fix0 = _mm_add_pd(fix0,tx);
329 fiy0 = _mm_add_pd(fiy0,ty);
330 fiz0 = _mm_add_pd(fiz0,tz);
332 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
334 /* Inner loop uses 53 flops */
337 /* End of innermost loop */
339 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
340 f+i_coord_offset,fshift+i_shift_offset);
343 /* Update potential energies */
344 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
345 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
347 /* Increment number of inner iterations */
348 inneriter += j_index_end - j_index_start;
350 /* Outer loop uses 9 flops */
353 /* Increment number of outer iterations */
356 /* Update outer/inner flops */
358 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*53);
361 * Gromacs nonbonded kernel: nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_double
362 * Electrostatics interaction: Ewald
363 * VdW interaction: LennardJones
364 * Geometry: Particle-Particle
365 * Calculate force/pot: Force
368 nb_kernel_ElecEw_VdwLJ_GeomP1P1_F_sse4_1_double
369 (t_nblist * gmx_restrict nlist,
370 rvec * gmx_restrict xx,
371 rvec * gmx_restrict ff,
372 t_forcerec * gmx_restrict fr,
373 t_mdatoms * gmx_restrict mdatoms,
374 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
375 t_nrnb * gmx_restrict nrnb)
377 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
378 * just 0 for non-waters.
379 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
380 * jnr indices corresponding to data put in the four positions in the SIMD register.
382 int i_shift_offset,i_coord_offset,outeriter,inneriter;
383 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
385 int j_coord_offsetA,j_coord_offsetB;
386 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
388 real *shiftvec,*fshift,*x,*f;
389 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
391 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
392 int vdwjidx0A,vdwjidx0B;
393 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
394 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
395 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
398 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
401 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
402 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
404 __m128d ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace,ewtabF,ewtabFn,ewtabD,ewtabV;
406 __m128d dummy_mask,cutoff_mask;
407 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
408 __m128d one = _mm_set1_pd(1.0);
409 __m128d two = _mm_set1_pd(2.0);
415 jindex = nlist->jindex;
417 shiftidx = nlist->shift;
419 shiftvec = fr->shift_vec[0];
420 fshift = fr->fshift[0];
421 facel = _mm_set1_pd(fr->epsfac);
422 charge = mdatoms->chargeA;
423 nvdwtype = fr->ntype;
425 vdwtype = mdatoms->typeA;
427 sh_ewald = _mm_set1_pd(fr->ic->sh_ewald);
428 ewtab = fr->ic->tabq_coul_F;
429 ewtabscale = _mm_set1_pd(fr->ic->tabq_scale);
430 ewtabhalfspace = _mm_set1_pd(0.5/fr->ic->tabq_scale);
432 /* Avoid stupid compiler warnings */
440 /* Start outer loop over neighborlists */
441 for(iidx=0; iidx<nri; iidx++)
443 /* Load shift vector for this list */
444 i_shift_offset = DIM*shiftidx[iidx];
446 /* Load limits for loop over neighbors */
447 j_index_start = jindex[iidx];
448 j_index_end = jindex[iidx+1];
450 /* Get outer coordinate index */
452 i_coord_offset = DIM*inr;
454 /* Load i particle coords and add shift vector */
455 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
457 fix0 = _mm_setzero_pd();
458 fiy0 = _mm_setzero_pd();
459 fiz0 = _mm_setzero_pd();
461 /* Load parameters for i particles */
462 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
463 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
465 /* Start inner kernel loop */
466 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
469 /* Get j neighbor index, and coordinate index */
472 j_coord_offsetA = DIM*jnrA;
473 j_coord_offsetB = DIM*jnrB;
475 /* load j atom coordinates */
476 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
479 /* Calculate displacement vector */
480 dx00 = _mm_sub_pd(ix0,jx0);
481 dy00 = _mm_sub_pd(iy0,jy0);
482 dz00 = _mm_sub_pd(iz0,jz0);
484 /* Calculate squared distance and things based on it */
485 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
487 rinv00 = gmx_mm_invsqrt_pd(rsq00);
489 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
491 /* Load parameters for j particles */
492 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
493 vdwjidx0A = 2*vdwtype[jnrA+0];
494 vdwjidx0B = 2*vdwtype[jnrB+0];
496 /**************************
497 * CALCULATE INTERACTIONS *
498 **************************/
500 r00 = _mm_mul_pd(rsq00,rinv00);
502 /* Compute parameters for interactions between i and j atoms */
503 qq00 = _mm_mul_pd(iq0,jq0);
504 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
505 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
507 /* EWALD ELECTROSTATICS */
509 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
510 ewrt = _mm_mul_pd(r00,ewtabscale);
511 ewitab = _mm_cvttpd_epi32(ewrt);
512 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
513 gmx_mm_load_2pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),ewtab+gmx_mm_extract_epi32(ewitab,1),
515 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
516 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
518 /* LENNARD-JONES DISPERSION/REPULSION */
520 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
521 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
523 fscal = _mm_add_pd(felec,fvdw);
525 /* Calculate temporary vectorial force */
526 tx = _mm_mul_pd(fscal,dx00);
527 ty = _mm_mul_pd(fscal,dy00);
528 tz = _mm_mul_pd(fscal,dz00);
530 /* Update vectorial force */
531 fix0 = _mm_add_pd(fix0,tx);
532 fiy0 = _mm_add_pd(fiy0,ty);
533 fiz0 = _mm_add_pd(fiz0,tz);
535 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
537 /* Inner loop uses 43 flops */
544 j_coord_offsetA = DIM*jnrA;
546 /* load j atom coordinates */
547 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
550 /* Calculate displacement vector */
551 dx00 = _mm_sub_pd(ix0,jx0);
552 dy00 = _mm_sub_pd(iy0,jy0);
553 dz00 = _mm_sub_pd(iz0,jz0);
555 /* Calculate squared distance and things based on it */
556 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
558 rinv00 = gmx_mm_invsqrt_pd(rsq00);
560 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
562 /* Load parameters for j particles */
563 jq0 = _mm_load_sd(charge+jnrA+0);
564 vdwjidx0A = 2*vdwtype[jnrA+0];
566 /**************************
567 * CALCULATE INTERACTIONS *
568 **************************/
570 r00 = _mm_mul_pd(rsq00,rinv00);
572 /* Compute parameters for interactions between i and j atoms */
573 qq00 = _mm_mul_pd(iq0,jq0);
574 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
576 /* EWALD ELECTROSTATICS */
578 /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
579 ewrt = _mm_mul_pd(r00,ewtabscale);
580 ewitab = _mm_cvttpd_epi32(ewrt);
581 eweps = _mm_sub_pd(ewrt,_mm_round_pd(ewrt, _MM_FROUND_FLOOR));
582 gmx_mm_load_1pair_swizzle_pd(ewtab+gmx_mm_extract_epi32(ewitab,0),&ewtabF,&ewtabFn);
583 felec = _mm_add_pd(_mm_mul_pd( _mm_sub_pd(one,eweps),ewtabF),_mm_mul_pd(eweps,ewtabFn));
584 felec = _mm_mul_pd(_mm_mul_pd(qq00,rinv00),_mm_sub_pd(rinvsq00,felec));
586 /* LENNARD-JONES DISPERSION/REPULSION */
588 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
589 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
591 fscal = _mm_add_pd(felec,fvdw);
593 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
595 /* Calculate temporary vectorial force */
596 tx = _mm_mul_pd(fscal,dx00);
597 ty = _mm_mul_pd(fscal,dy00);
598 tz = _mm_mul_pd(fscal,dz00);
600 /* Update vectorial force */
601 fix0 = _mm_add_pd(fix0,tx);
602 fiy0 = _mm_add_pd(fiy0,ty);
603 fiz0 = _mm_add_pd(fiz0,tz);
605 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
607 /* Inner loop uses 43 flops */
610 /* End of innermost loop */
612 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
613 f+i_coord_offset,fshift+i_shift_offset);
615 /* Increment number of inner iterations */
616 inneriter += j_index_end - j_index_start;
618 /* Outer loop uses 7 flops */
621 /* Increment number of outer iterations */
624 /* Update outer/inner flops */
626 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*43);