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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/gmxlib/nrnb.h"
47 #include "kernelutil_x86_sse4_1_double.h"
50 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse4_1_double
51 * Electrostatics interaction: GeneralizedBorn
52 * VdW interaction: None
53 * Geometry: Particle-Particle
54 * Calculate force/pot: PotentialAndForce
57 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse4_1_double
58 (t_nblist * gmx_restrict nlist,
59 rvec * gmx_restrict xx,
60 rvec * gmx_restrict ff,
61 struct t_forcerec * gmx_restrict fr,
62 t_mdatoms * gmx_restrict mdatoms,
63 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
64 t_nrnb * gmx_restrict nrnb)
66 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
67 * just 0 for non-waters.
68 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
69 * jnr indices corresponding to data put in the four positions in the SIMD register.
71 int i_shift_offset,i_coord_offset,outeriter,inneriter;
72 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
74 int j_coord_offsetA,j_coord_offsetB;
75 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
77 real *shiftvec,*fshift,*x,*f;
78 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
80 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
81 int vdwjidx0A,vdwjidx0B;
82 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
83 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
84 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
87 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
88 __m128d minushalf = _mm_set1_pd(-0.5);
89 real *invsqrta,*dvda,*gbtab;
91 __m128i ifour = _mm_set1_epi32(4);
92 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
94 __m128d dummy_mask,cutoff_mask;
95 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
96 __m128d one = _mm_set1_pd(1.0);
97 __m128d two = _mm_set1_pd(2.0);
103 jindex = nlist->jindex;
105 shiftidx = nlist->shift;
107 shiftvec = fr->shift_vec[0];
108 fshift = fr->fshift[0];
109 facel = _mm_set1_pd(fr->ic->epsfac);
110 charge = mdatoms->chargeA;
112 invsqrta = fr->invsqrta;
114 gbtabscale = _mm_set1_pd(fr->gbtab->scale);
115 gbtab = fr->gbtab->data;
116 gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
118 /* Avoid stupid compiler warnings */
126 /* Start outer loop over neighborlists */
127 for(iidx=0; iidx<nri; iidx++)
129 /* Load shift vector for this list */
130 i_shift_offset = DIM*shiftidx[iidx];
132 /* Load limits for loop over neighbors */
133 j_index_start = jindex[iidx];
134 j_index_end = jindex[iidx+1];
136 /* Get outer coordinate index */
138 i_coord_offset = DIM*inr;
140 /* Load i particle coords and add shift vector */
141 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
143 fix0 = _mm_setzero_pd();
144 fiy0 = _mm_setzero_pd();
145 fiz0 = _mm_setzero_pd();
147 /* Load parameters for i particles */
148 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
149 isai0 = _mm_load1_pd(invsqrta+inr+0);
151 /* Reset potential sums */
152 velecsum = _mm_setzero_pd();
153 vgbsum = _mm_setzero_pd();
154 dvdasum = _mm_setzero_pd();
156 /* Start inner kernel loop */
157 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
160 /* Get j neighbor index, and coordinate index */
163 j_coord_offsetA = DIM*jnrA;
164 j_coord_offsetB = DIM*jnrB;
166 /* load j atom coordinates */
167 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
170 /* Calculate displacement vector */
171 dx00 = _mm_sub_pd(ix0,jx0);
172 dy00 = _mm_sub_pd(iy0,jy0);
173 dz00 = _mm_sub_pd(iz0,jz0);
175 /* Calculate squared distance and things based on it */
176 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
178 rinv00 = sse41_invsqrt_d(rsq00);
180 /* Load parameters for j particles */
181 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
182 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
184 /**************************
185 * CALCULATE INTERACTIONS *
186 **************************/
188 r00 = _mm_mul_pd(rsq00,rinv00);
190 /* Compute parameters for interactions between i and j atoms */
191 qq00 = _mm_mul_pd(iq0,jq0);
193 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
194 isaprod = _mm_mul_pd(isai0,isaj0);
195 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
196 gbscale = _mm_mul_pd(isaprod,gbtabscale);
198 /* Calculate generalized born table index - this is a separate table from the normal one,
199 * but we use the same procedure by multiplying r with scale and truncating to integer.
201 rt = _mm_mul_pd(r00,gbscale);
202 gbitab = _mm_cvttpd_epi32(rt);
203 gbeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
204 gbitab = _mm_slli_epi32(gbitab,2);
206 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
207 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
208 GMX_MM_TRANSPOSE2_PD(Y,F);
209 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
210 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
211 GMX_MM_TRANSPOSE2_PD(G,H);
212 Heps = _mm_mul_pd(gbeps,H);
213 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
214 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
215 vgb = _mm_mul_pd(gbqqfactor,VV);
217 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
218 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
219 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
220 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
221 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
222 velec = _mm_mul_pd(qq00,rinv00);
223 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
225 /* Update potential sum for this i atom from the interaction with this j atom. */
226 velecsum = _mm_add_pd(velecsum,velec);
227 vgbsum = _mm_add_pd(vgbsum,vgb);
231 /* Calculate temporary vectorial force */
232 tx = _mm_mul_pd(fscal,dx00);
233 ty = _mm_mul_pd(fscal,dy00);
234 tz = _mm_mul_pd(fscal,dz00);
236 /* Update vectorial force */
237 fix0 = _mm_add_pd(fix0,tx);
238 fiy0 = _mm_add_pd(fiy0,ty);
239 fiz0 = _mm_add_pd(fiz0,tz);
241 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
243 /* Inner loop uses 58 flops */
250 j_coord_offsetA = DIM*jnrA;
252 /* load j atom coordinates */
253 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
256 /* Calculate displacement vector */
257 dx00 = _mm_sub_pd(ix0,jx0);
258 dy00 = _mm_sub_pd(iy0,jy0);
259 dz00 = _mm_sub_pd(iz0,jz0);
261 /* Calculate squared distance and things based on it */
262 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
264 rinv00 = sse41_invsqrt_d(rsq00);
266 /* Load parameters for j particles */
267 jq0 = _mm_load_sd(charge+jnrA+0);
268 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
270 /**************************
271 * CALCULATE INTERACTIONS *
272 **************************/
274 r00 = _mm_mul_pd(rsq00,rinv00);
276 /* Compute parameters for interactions between i and j atoms */
277 qq00 = _mm_mul_pd(iq0,jq0);
279 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
280 isaprod = _mm_mul_pd(isai0,isaj0);
281 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
282 gbscale = _mm_mul_pd(isaprod,gbtabscale);
284 /* Calculate generalized born table index - this is a separate table from the normal one,
285 * but we use the same procedure by multiplying r with scale and truncating to integer.
287 rt = _mm_mul_pd(r00,gbscale);
288 gbitab = _mm_cvttpd_epi32(rt);
289 gbeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
290 gbitab = _mm_slli_epi32(gbitab,2);
292 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
293 F = _mm_setzero_pd();
294 GMX_MM_TRANSPOSE2_PD(Y,F);
295 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
296 H = _mm_setzero_pd();
297 GMX_MM_TRANSPOSE2_PD(G,H);
298 Heps = _mm_mul_pd(gbeps,H);
299 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
300 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
301 vgb = _mm_mul_pd(gbqqfactor,VV);
303 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
304 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
305 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
306 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
307 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
308 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
309 velec = _mm_mul_pd(qq00,rinv00);
310 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
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 vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
316 vgbsum = _mm_add_pd(vgbsum,vgb);
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 58 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(vgbsum,kernel_data->energygrp_polarization+ggid);
346 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
347 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
349 /* Increment number of inner iterations */
350 inneriter += j_index_end - j_index_start;
352 /* Outer loop uses 9 flops */
355 /* Increment number of outer iterations */
358 /* Update outer/inner flops */
360 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*58);
363 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_double
364 * Electrostatics interaction: GeneralizedBorn
365 * VdW interaction: None
366 * Geometry: Particle-Particle
367 * Calculate force/pot: Force
370 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse4_1_double
371 (t_nblist * gmx_restrict nlist,
372 rvec * gmx_restrict xx,
373 rvec * gmx_restrict ff,
374 struct t_forcerec * gmx_restrict fr,
375 t_mdatoms * gmx_restrict mdatoms,
376 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
377 t_nrnb * gmx_restrict nrnb)
379 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
380 * just 0 for non-waters.
381 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
382 * jnr indices corresponding to data put in the four positions in the SIMD register.
384 int i_shift_offset,i_coord_offset,outeriter,inneriter;
385 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
387 int j_coord_offsetA,j_coord_offsetB;
388 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
390 real *shiftvec,*fshift,*x,*f;
391 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
393 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
394 int vdwjidx0A,vdwjidx0B;
395 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
396 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
397 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
400 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
401 __m128d minushalf = _mm_set1_pd(-0.5);
402 real *invsqrta,*dvda,*gbtab;
404 __m128i ifour = _mm_set1_epi32(4);
405 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
407 __m128d dummy_mask,cutoff_mask;
408 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
409 __m128d one = _mm_set1_pd(1.0);
410 __m128d two = _mm_set1_pd(2.0);
416 jindex = nlist->jindex;
418 shiftidx = nlist->shift;
420 shiftvec = fr->shift_vec[0];
421 fshift = fr->fshift[0];
422 facel = _mm_set1_pd(fr->ic->epsfac);
423 charge = mdatoms->chargeA;
425 invsqrta = fr->invsqrta;
427 gbtabscale = _mm_set1_pd(fr->gbtab->scale);
428 gbtab = fr->gbtab->data;
429 gbinvepsdiff = _mm_set1_pd((1.0/fr->ic->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
431 /* Avoid stupid compiler warnings */
439 /* Start outer loop over neighborlists */
440 for(iidx=0; iidx<nri; iidx++)
442 /* Load shift vector for this list */
443 i_shift_offset = DIM*shiftidx[iidx];
445 /* Load limits for loop over neighbors */
446 j_index_start = jindex[iidx];
447 j_index_end = jindex[iidx+1];
449 /* Get outer coordinate index */
451 i_coord_offset = DIM*inr;
453 /* Load i particle coords and add shift vector */
454 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
456 fix0 = _mm_setzero_pd();
457 fiy0 = _mm_setzero_pd();
458 fiz0 = _mm_setzero_pd();
460 /* Load parameters for i particles */
461 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
462 isai0 = _mm_load1_pd(invsqrta+inr+0);
464 dvdasum = _mm_setzero_pd();
466 /* Start inner kernel loop */
467 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
470 /* Get j neighbor index, and coordinate index */
473 j_coord_offsetA = DIM*jnrA;
474 j_coord_offsetB = DIM*jnrB;
476 /* load j atom coordinates */
477 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
480 /* Calculate displacement vector */
481 dx00 = _mm_sub_pd(ix0,jx0);
482 dy00 = _mm_sub_pd(iy0,jy0);
483 dz00 = _mm_sub_pd(iz0,jz0);
485 /* Calculate squared distance and things based on it */
486 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
488 rinv00 = sse41_invsqrt_d(rsq00);
490 /* Load parameters for j particles */
491 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
492 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+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);
503 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
504 isaprod = _mm_mul_pd(isai0,isaj0);
505 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
506 gbscale = _mm_mul_pd(isaprod,gbtabscale);
508 /* Calculate generalized born table index - this is a separate table from the normal one,
509 * but we use the same procedure by multiplying r with scale and truncating to integer.
511 rt = _mm_mul_pd(r00,gbscale);
512 gbitab = _mm_cvttpd_epi32(rt);
513 gbeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
514 gbitab = _mm_slli_epi32(gbitab,2);
516 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
517 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
518 GMX_MM_TRANSPOSE2_PD(Y,F);
519 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
520 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
521 GMX_MM_TRANSPOSE2_PD(G,H);
522 Heps = _mm_mul_pd(gbeps,H);
523 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
524 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
525 vgb = _mm_mul_pd(gbqqfactor,VV);
527 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
528 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
529 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
530 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
531 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
532 velec = _mm_mul_pd(qq00,rinv00);
533 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
537 /* Calculate temporary vectorial force */
538 tx = _mm_mul_pd(fscal,dx00);
539 ty = _mm_mul_pd(fscal,dy00);
540 tz = _mm_mul_pd(fscal,dz00);
542 /* Update vectorial force */
543 fix0 = _mm_add_pd(fix0,tx);
544 fiy0 = _mm_add_pd(fiy0,ty);
545 fiz0 = _mm_add_pd(fiz0,tz);
547 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
549 /* Inner loop uses 56 flops */
556 j_coord_offsetA = DIM*jnrA;
558 /* load j atom coordinates */
559 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
562 /* Calculate displacement vector */
563 dx00 = _mm_sub_pd(ix0,jx0);
564 dy00 = _mm_sub_pd(iy0,jy0);
565 dz00 = _mm_sub_pd(iz0,jz0);
567 /* Calculate squared distance and things based on it */
568 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
570 rinv00 = sse41_invsqrt_d(rsq00);
572 /* Load parameters for j particles */
573 jq0 = _mm_load_sd(charge+jnrA+0);
574 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
576 /**************************
577 * CALCULATE INTERACTIONS *
578 **************************/
580 r00 = _mm_mul_pd(rsq00,rinv00);
582 /* Compute parameters for interactions between i and j atoms */
583 qq00 = _mm_mul_pd(iq0,jq0);
585 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
586 isaprod = _mm_mul_pd(isai0,isaj0);
587 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
588 gbscale = _mm_mul_pd(isaprod,gbtabscale);
590 /* Calculate generalized born table index - this is a separate table from the normal one,
591 * but we use the same procedure by multiplying r with scale and truncating to integer.
593 rt = _mm_mul_pd(r00,gbscale);
594 gbitab = _mm_cvttpd_epi32(rt);
595 gbeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
596 gbitab = _mm_slli_epi32(gbitab,2);
598 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
599 F = _mm_setzero_pd();
600 GMX_MM_TRANSPOSE2_PD(Y,F);
601 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
602 H = _mm_setzero_pd();
603 GMX_MM_TRANSPOSE2_PD(G,H);
604 Heps = _mm_mul_pd(gbeps,H);
605 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
606 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
607 vgb = _mm_mul_pd(gbqqfactor,VV);
609 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
610 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
611 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
612 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
613 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
614 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
615 velec = _mm_mul_pd(qq00,rinv00);
616 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
620 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
622 /* Calculate temporary vectorial force */
623 tx = _mm_mul_pd(fscal,dx00);
624 ty = _mm_mul_pd(fscal,dy00);
625 tz = _mm_mul_pd(fscal,dz00);
627 /* Update vectorial force */
628 fix0 = _mm_add_pd(fix0,tx);
629 fiy0 = _mm_add_pd(fiy0,ty);
630 fiz0 = _mm_add_pd(fiz0,tz);
632 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
634 /* Inner loop uses 56 flops */
637 /* End of innermost loop */
639 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
640 f+i_coord_offset,fshift+i_shift_offset);
642 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
643 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
645 /* Increment number of inner iterations */
646 inneriter += j_index_end - j_index_start;
648 /* Outer loop uses 7 flops */
651 /* Increment number of outer iterations */
654 /* Update outer/inner flops */
656 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*56);