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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
42 #include "../nb_kernel.h"
43 #include "gromacs/legacyheaders/types/simple.h"
44 #include "gromacs/math/vec.h"
45 #include "gromacs/legacyheaders/nrnb.h"
47 #include "gromacs/simd/math_x86_sse2_double.h"
48 #include "kernelutil_x86_sse2_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse2_double
52 * Electrostatics interaction: GeneralizedBorn
53 * VdW interaction: None
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecGB_VdwNone_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 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
89 __m128d minushalf = _mm_set1_pd(-0.5);
90 real *invsqrta,*dvda,*gbtab;
92 __m128i ifour = _mm_set1_epi32(4);
93 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
95 __m128d dummy_mask,cutoff_mask;
96 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
97 __m128d one = _mm_set1_pd(1.0);
98 __m128d two = _mm_set1_pd(2.0);
104 jindex = nlist->jindex;
106 shiftidx = nlist->shift;
108 shiftvec = fr->shift_vec[0];
109 fshift = fr->fshift[0];
110 facel = _mm_set1_pd(fr->epsfac);
111 charge = mdatoms->chargeA;
113 invsqrta = fr->invsqrta;
115 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
116 gbtab = fr->gbtab.data;
117 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
119 /* Avoid stupid compiler warnings */
127 /* Start outer loop over neighborlists */
128 for(iidx=0; iidx<nri; iidx++)
130 /* Load shift vector for this list */
131 i_shift_offset = DIM*shiftidx[iidx];
133 /* Load limits for loop over neighbors */
134 j_index_start = jindex[iidx];
135 j_index_end = jindex[iidx+1];
137 /* Get outer coordinate index */
139 i_coord_offset = DIM*inr;
141 /* Load i particle coords and add shift vector */
142 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
144 fix0 = _mm_setzero_pd();
145 fiy0 = _mm_setzero_pd();
146 fiz0 = _mm_setzero_pd();
148 /* Load parameters for i particles */
149 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
150 isai0 = _mm_load1_pd(invsqrta+inr+0);
152 /* Reset potential sums */
153 velecsum = _mm_setzero_pd();
154 vgbsum = _mm_setzero_pd();
155 dvdasum = _mm_setzero_pd();
157 /* Start inner kernel loop */
158 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
161 /* Get j neighbor index, and coordinate index */
164 j_coord_offsetA = DIM*jnrA;
165 j_coord_offsetB = DIM*jnrB;
167 /* load j atom coordinates */
168 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
171 /* Calculate displacement vector */
172 dx00 = _mm_sub_pd(ix0,jx0);
173 dy00 = _mm_sub_pd(iy0,jy0);
174 dz00 = _mm_sub_pd(iz0,jz0);
176 /* Calculate squared distance and things based on it */
177 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
179 rinv00 = gmx_mm_invsqrt_pd(rsq00);
181 /* Load parameters for j particles */
182 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
183 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
185 /**************************
186 * CALCULATE INTERACTIONS *
187 **************************/
189 r00 = _mm_mul_pd(rsq00,rinv00);
191 /* Compute parameters for interactions between i and j atoms */
192 qq00 = _mm_mul_pd(iq0,jq0);
194 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
195 isaprod = _mm_mul_pd(isai0,isaj0);
196 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
197 gbscale = _mm_mul_pd(isaprod,gbtabscale);
199 /* Calculate generalized born table index - this is a separate table from the normal one,
200 * but we use the same procedure by multiplying r with scale and truncating to integer.
202 rt = _mm_mul_pd(r00,gbscale);
203 gbitab = _mm_cvttpd_epi32(rt);
204 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
205 gbitab = _mm_slli_epi32(gbitab,2);
207 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
208 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
209 GMX_MM_TRANSPOSE2_PD(Y,F);
210 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
211 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
212 GMX_MM_TRANSPOSE2_PD(G,H);
213 Heps = _mm_mul_pd(gbeps,H);
214 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
215 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
216 vgb = _mm_mul_pd(gbqqfactor,VV);
218 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
219 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
220 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
221 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
222 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
223 velec = _mm_mul_pd(qq00,rinv00);
224 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
226 /* Update potential sum for this i atom from the interaction with this j atom. */
227 velecsum = _mm_add_pd(velecsum,velec);
228 vgbsum = _mm_add_pd(vgbsum,vgb);
232 /* Calculate temporary vectorial force */
233 tx = _mm_mul_pd(fscal,dx00);
234 ty = _mm_mul_pd(fscal,dy00);
235 tz = _mm_mul_pd(fscal,dz00);
237 /* Update vectorial force */
238 fix0 = _mm_add_pd(fix0,tx);
239 fiy0 = _mm_add_pd(fiy0,ty);
240 fiz0 = _mm_add_pd(fiz0,tz);
242 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
244 /* Inner loop uses 58 flops */
251 j_coord_offsetA = DIM*jnrA;
253 /* load j atom coordinates */
254 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
257 /* Calculate displacement vector */
258 dx00 = _mm_sub_pd(ix0,jx0);
259 dy00 = _mm_sub_pd(iy0,jy0);
260 dz00 = _mm_sub_pd(iz0,jz0);
262 /* Calculate squared distance and things based on it */
263 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
265 rinv00 = gmx_mm_invsqrt_pd(rsq00);
267 /* Load parameters for j particles */
268 jq0 = _mm_load_sd(charge+jnrA+0);
269 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
271 /**************************
272 * CALCULATE INTERACTIONS *
273 **************************/
275 r00 = _mm_mul_pd(rsq00,rinv00);
277 /* Compute parameters for interactions between i and j atoms */
278 qq00 = _mm_mul_pd(iq0,jq0);
280 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
281 isaprod = _mm_mul_pd(isai0,isaj0);
282 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
283 gbscale = _mm_mul_pd(isaprod,gbtabscale);
285 /* Calculate generalized born table index - this is a separate table from the normal one,
286 * but we use the same procedure by multiplying r with scale and truncating to integer.
288 rt = _mm_mul_pd(r00,gbscale);
289 gbitab = _mm_cvttpd_epi32(rt);
290 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
291 gbitab = _mm_slli_epi32(gbitab,2);
293 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
294 F = _mm_setzero_pd();
295 GMX_MM_TRANSPOSE2_PD(Y,F);
296 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
297 H = _mm_setzero_pd();
298 GMX_MM_TRANSPOSE2_PD(G,H);
299 Heps = _mm_mul_pd(gbeps,H);
300 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
301 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
302 vgb = _mm_mul_pd(gbqqfactor,VV);
304 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
305 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
306 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
307 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
308 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
309 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
310 velec = _mm_mul_pd(qq00,rinv00);
311 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
313 /* Update potential sum for this i atom from the interaction with this j atom. */
314 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
315 velecsum = _mm_add_pd(velecsum,velec);
316 vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
317 vgbsum = _mm_add_pd(vgbsum,vgb);
321 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
323 /* Calculate temporary vectorial force */
324 tx = _mm_mul_pd(fscal,dx00);
325 ty = _mm_mul_pd(fscal,dy00);
326 tz = _mm_mul_pd(fscal,dz00);
328 /* Update vectorial force */
329 fix0 = _mm_add_pd(fix0,tx);
330 fiy0 = _mm_add_pd(fiy0,ty);
331 fiz0 = _mm_add_pd(fiz0,tz);
333 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
335 /* Inner loop uses 58 flops */
338 /* End of innermost loop */
340 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
341 f+i_coord_offset,fshift+i_shift_offset);
344 /* Update potential energies */
345 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
346 gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
347 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
348 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
350 /* Increment number of inner iterations */
351 inneriter += j_index_end - j_index_start;
353 /* Outer loop uses 9 flops */
356 /* Increment number of outer iterations */
359 /* Update outer/inner flops */
361 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*9 + inneriter*58);
364 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse2_double
365 * Electrostatics interaction: GeneralizedBorn
366 * VdW interaction: None
367 * Geometry: Particle-Particle
368 * Calculate force/pot: Force
371 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse2_double
372 (t_nblist * gmx_restrict nlist,
373 rvec * gmx_restrict xx,
374 rvec * gmx_restrict ff,
375 t_forcerec * gmx_restrict fr,
376 t_mdatoms * gmx_restrict mdatoms,
377 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
378 t_nrnb * gmx_restrict nrnb)
380 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
381 * just 0 for non-waters.
382 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
383 * jnr indices corresponding to data put in the four positions in the SIMD register.
385 int i_shift_offset,i_coord_offset,outeriter,inneriter;
386 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
388 int j_coord_offsetA,j_coord_offsetB;
389 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
391 real *shiftvec,*fshift,*x,*f;
392 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
394 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
395 int vdwjidx0A,vdwjidx0B;
396 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
397 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
398 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
401 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
402 __m128d minushalf = _mm_set1_pd(-0.5);
403 real *invsqrta,*dvda,*gbtab;
405 __m128i ifour = _mm_set1_epi32(4);
406 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
408 __m128d dummy_mask,cutoff_mask;
409 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
410 __m128d one = _mm_set1_pd(1.0);
411 __m128d two = _mm_set1_pd(2.0);
417 jindex = nlist->jindex;
419 shiftidx = nlist->shift;
421 shiftvec = fr->shift_vec[0];
422 fshift = fr->fshift[0];
423 facel = _mm_set1_pd(fr->epsfac);
424 charge = mdatoms->chargeA;
426 invsqrta = fr->invsqrta;
428 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
429 gbtab = fr->gbtab.data;
430 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
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 isai0 = _mm_load1_pd(invsqrta+inr+0);
465 dvdasum = _mm_setzero_pd();
467 /* Start inner kernel loop */
468 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
471 /* Get j neighbor index, and coordinate index */
474 j_coord_offsetA = DIM*jnrA;
475 j_coord_offsetB = DIM*jnrB;
477 /* load j atom coordinates */
478 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
481 /* Calculate displacement vector */
482 dx00 = _mm_sub_pd(ix0,jx0);
483 dy00 = _mm_sub_pd(iy0,jy0);
484 dz00 = _mm_sub_pd(iz0,jz0);
486 /* Calculate squared distance and things based on it */
487 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
489 rinv00 = gmx_mm_invsqrt_pd(rsq00);
491 /* Load parameters for j particles */
492 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
493 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
495 /**************************
496 * CALCULATE INTERACTIONS *
497 **************************/
499 r00 = _mm_mul_pd(rsq00,rinv00);
501 /* Compute parameters for interactions between i and j atoms */
502 qq00 = _mm_mul_pd(iq0,jq0);
504 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
505 isaprod = _mm_mul_pd(isai0,isaj0);
506 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
507 gbscale = _mm_mul_pd(isaprod,gbtabscale);
509 /* Calculate generalized born table index - this is a separate table from the normal one,
510 * but we use the same procedure by multiplying r with scale and truncating to integer.
512 rt = _mm_mul_pd(r00,gbscale);
513 gbitab = _mm_cvttpd_epi32(rt);
514 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
515 gbitab = _mm_slli_epi32(gbitab,2);
517 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
518 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
519 GMX_MM_TRANSPOSE2_PD(Y,F);
520 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
521 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
522 GMX_MM_TRANSPOSE2_PD(G,H);
523 Heps = _mm_mul_pd(gbeps,H);
524 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
525 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
526 vgb = _mm_mul_pd(gbqqfactor,VV);
528 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
529 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
530 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
531 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
532 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
533 velec = _mm_mul_pd(qq00,rinv00);
534 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
538 /* Calculate temporary vectorial force */
539 tx = _mm_mul_pd(fscal,dx00);
540 ty = _mm_mul_pd(fscal,dy00);
541 tz = _mm_mul_pd(fscal,dz00);
543 /* Update vectorial force */
544 fix0 = _mm_add_pd(fix0,tx);
545 fiy0 = _mm_add_pd(fiy0,ty);
546 fiz0 = _mm_add_pd(fiz0,tz);
548 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
550 /* Inner loop uses 56 flops */
557 j_coord_offsetA = DIM*jnrA;
559 /* load j atom coordinates */
560 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
563 /* Calculate displacement vector */
564 dx00 = _mm_sub_pd(ix0,jx0);
565 dy00 = _mm_sub_pd(iy0,jy0);
566 dz00 = _mm_sub_pd(iz0,jz0);
568 /* Calculate squared distance and things based on it */
569 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
571 rinv00 = gmx_mm_invsqrt_pd(rsq00);
573 /* Load parameters for j particles */
574 jq0 = _mm_load_sd(charge+jnrA+0);
575 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
577 /**************************
578 * CALCULATE INTERACTIONS *
579 **************************/
581 r00 = _mm_mul_pd(rsq00,rinv00);
583 /* Compute parameters for interactions between i and j atoms */
584 qq00 = _mm_mul_pd(iq0,jq0);
586 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
587 isaprod = _mm_mul_pd(isai0,isaj0);
588 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
589 gbscale = _mm_mul_pd(isaprod,gbtabscale);
591 /* Calculate generalized born table index - this is a separate table from the normal one,
592 * but we use the same procedure by multiplying r with scale and truncating to integer.
594 rt = _mm_mul_pd(r00,gbscale);
595 gbitab = _mm_cvttpd_epi32(rt);
596 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
597 gbitab = _mm_slli_epi32(gbitab,2);
599 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
600 F = _mm_setzero_pd();
601 GMX_MM_TRANSPOSE2_PD(Y,F);
602 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
603 H = _mm_setzero_pd();
604 GMX_MM_TRANSPOSE2_PD(G,H);
605 Heps = _mm_mul_pd(gbeps,H);
606 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
607 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
608 vgb = _mm_mul_pd(gbqqfactor,VV);
610 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
611 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
612 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
613 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
614 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
615 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
616 velec = _mm_mul_pd(qq00,rinv00);
617 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
621 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
623 /* Calculate temporary vectorial force */
624 tx = _mm_mul_pd(fscal,dx00);
625 ty = _mm_mul_pd(fscal,dy00);
626 tz = _mm_mul_pd(fscal,dz00);
628 /* Update vectorial force */
629 fix0 = _mm_add_pd(fix0,tx);
630 fiy0 = _mm_add_pd(fiy0,ty);
631 fiz0 = _mm_add_pd(fiz0,tz);
633 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
635 /* Inner loop uses 56 flops */
638 /* End of innermost loop */
640 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
641 f+i_coord_offset,fshift+i_shift_offset);
643 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
644 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
646 /* Increment number of inner iterations */
647 inneriter += j_index_end - j_index_start;
649 /* Outer loop uses 7 flops */
652 /* Increment number of outer iterations */
655 /* Update outer/inner flops */
657 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*7 + inneriter*56);