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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_double
54 * Electrostatics interaction: GeneralizedBorn
55 * VdW interaction: LennardJones
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecGB_VdwLJ_GeomP1P1_VF_sse2_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 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
91 __m128d minushalf = _mm_set1_pd(-0.5);
92 real *invsqrta,*dvda,*gbtab;
94 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
97 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
98 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
100 __m128i ifour = _mm_set1_epi32(4);
101 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
103 __m128d dummy_mask,cutoff_mask;
104 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
105 __m128d one = _mm_set1_pd(1.0);
106 __m128d two = _mm_set1_pd(2.0);
112 jindex = nlist->jindex;
114 shiftidx = nlist->shift;
116 shiftvec = fr->shift_vec[0];
117 fshift = fr->fshift[0];
118 facel = _mm_set1_pd(fr->epsfac);
119 charge = mdatoms->chargeA;
120 nvdwtype = fr->ntype;
122 vdwtype = mdatoms->typeA;
124 invsqrta = fr->invsqrta;
126 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
127 gbtab = fr->gbtab.data;
128 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
130 /* Avoid stupid compiler warnings */
138 /* Start outer loop over neighborlists */
139 for(iidx=0; iidx<nri; iidx++)
141 /* Load shift vector for this list */
142 i_shift_offset = DIM*shiftidx[iidx];
144 /* Load limits for loop over neighbors */
145 j_index_start = jindex[iidx];
146 j_index_end = jindex[iidx+1];
148 /* Get outer coordinate index */
150 i_coord_offset = DIM*inr;
152 /* Load i particle coords and add shift vector */
153 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
155 fix0 = _mm_setzero_pd();
156 fiy0 = _mm_setzero_pd();
157 fiz0 = _mm_setzero_pd();
159 /* Load parameters for i particles */
160 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
161 isai0 = _mm_load1_pd(invsqrta+inr+0);
162 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
164 /* Reset potential sums */
165 velecsum = _mm_setzero_pd();
166 vgbsum = _mm_setzero_pd();
167 vvdwsum = _mm_setzero_pd();
168 dvdasum = _mm_setzero_pd();
170 /* Start inner kernel loop */
171 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
174 /* Get j neighbor index, and coordinate index */
177 j_coord_offsetA = DIM*jnrA;
178 j_coord_offsetB = DIM*jnrB;
180 /* load j atom coordinates */
181 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
184 /* Calculate displacement vector */
185 dx00 = _mm_sub_pd(ix0,jx0);
186 dy00 = _mm_sub_pd(iy0,jy0);
187 dz00 = _mm_sub_pd(iz0,jz0);
189 /* Calculate squared distance and things based on it */
190 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
192 rinv00 = gmx_mm_invsqrt_pd(rsq00);
194 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
196 /* Load parameters for j particles */
197 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
198 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
199 vdwjidx0A = 2*vdwtype[jnrA+0];
200 vdwjidx0B = 2*vdwtype[jnrB+0];
202 /**************************
203 * CALCULATE INTERACTIONS *
204 **************************/
206 r00 = _mm_mul_pd(rsq00,rinv00);
208 /* Compute parameters for interactions between i and j atoms */
209 qq00 = _mm_mul_pd(iq0,jq0);
210 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
211 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
213 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
214 isaprod = _mm_mul_pd(isai0,isaj0);
215 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
216 gbscale = _mm_mul_pd(isaprod,gbtabscale);
218 /* Calculate generalized born table index - this is a separate table from the normal one,
219 * but we use the same procedure by multiplying r with scale and truncating to integer.
221 rt = _mm_mul_pd(r00,gbscale);
222 gbitab = _mm_cvttpd_epi32(rt);
223 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
224 gbitab = _mm_slli_epi32(gbitab,2);
226 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
227 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
228 GMX_MM_TRANSPOSE2_PD(Y,F);
229 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
230 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
231 GMX_MM_TRANSPOSE2_PD(G,H);
232 Heps = _mm_mul_pd(gbeps,H);
233 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
234 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
235 vgb = _mm_mul_pd(gbqqfactor,VV);
237 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
238 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
239 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
240 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
241 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
242 velec = _mm_mul_pd(qq00,rinv00);
243 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
245 /* LENNARD-JONES DISPERSION/REPULSION */
247 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
248 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
249 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
250 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
251 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
253 /* Update potential sum for this i atom from the interaction with this j atom. */
254 velecsum = _mm_add_pd(velecsum,velec);
255 vgbsum = _mm_add_pd(vgbsum,vgb);
256 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
258 fscal = _mm_add_pd(felec,fvdw);
260 /* Calculate temporary vectorial force */
261 tx = _mm_mul_pd(fscal,dx00);
262 ty = _mm_mul_pd(fscal,dy00);
263 tz = _mm_mul_pd(fscal,dz00);
265 /* Update vectorial force */
266 fix0 = _mm_add_pd(fix0,tx);
267 fiy0 = _mm_add_pd(fiy0,ty);
268 fiz0 = _mm_add_pd(fiz0,tz);
270 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
272 /* Inner loop uses 71 flops */
279 j_coord_offsetA = DIM*jnrA;
281 /* load j atom coordinates */
282 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
285 /* Calculate displacement vector */
286 dx00 = _mm_sub_pd(ix0,jx0);
287 dy00 = _mm_sub_pd(iy0,jy0);
288 dz00 = _mm_sub_pd(iz0,jz0);
290 /* Calculate squared distance and things based on it */
291 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
293 rinv00 = gmx_mm_invsqrt_pd(rsq00);
295 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
297 /* Load parameters for j particles */
298 jq0 = _mm_load_sd(charge+jnrA+0);
299 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
300 vdwjidx0A = 2*vdwtype[jnrA+0];
302 /**************************
303 * CALCULATE INTERACTIONS *
304 **************************/
306 r00 = _mm_mul_pd(rsq00,rinv00);
308 /* Compute parameters for interactions between i and j atoms */
309 qq00 = _mm_mul_pd(iq0,jq0);
310 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
312 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
313 isaprod = _mm_mul_pd(isai0,isaj0);
314 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
315 gbscale = _mm_mul_pd(isaprod,gbtabscale);
317 /* Calculate generalized born table index - this is a separate table from the normal one,
318 * but we use the same procedure by multiplying r with scale and truncating to integer.
320 rt = _mm_mul_pd(r00,gbscale);
321 gbitab = _mm_cvttpd_epi32(rt);
322 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
323 gbitab = _mm_slli_epi32(gbitab,2);
325 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
326 F = _mm_setzero_pd();
327 GMX_MM_TRANSPOSE2_PD(Y,F);
328 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
329 H = _mm_setzero_pd();
330 GMX_MM_TRANSPOSE2_PD(G,H);
331 Heps = _mm_mul_pd(gbeps,H);
332 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
333 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
334 vgb = _mm_mul_pd(gbqqfactor,VV);
336 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
337 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
338 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
339 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
340 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
341 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
342 velec = _mm_mul_pd(qq00,rinv00);
343 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
345 /* LENNARD-JONES DISPERSION/REPULSION */
347 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
348 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
349 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
350 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
351 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
353 /* Update potential sum for this i atom from the interaction with this j atom. */
354 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
355 velecsum = _mm_add_pd(velecsum,velec);
356 vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
357 vgbsum = _mm_add_pd(vgbsum,vgb);
358 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
359 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
361 fscal = _mm_add_pd(felec,fvdw);
363 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
365 /* Calculate temporary vectorial force */
366 tx = _mm_mul_pd(fscal,dx00);
367 ty = _mm_mul_pd(fscal,dy00);
368 tz = _mm_mul_pd(fscal,dz00);
370 /* Update vectorial force */
371 fix0 = _mm_add_pd(fix0,tx);
372 fiy0 = _mm_add_pd(fiy0,ty);
373 fiz0 = _mm_add_pd(fiz0,tz);
375 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
377 /* Inner loop uses 71 flops */
380 /* End of innermost loop */
382 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
383 f+i_coord_offset,fshift+i_shift_offset);
386 /* Update potential energies */
387 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
388 gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
389 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
390 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
391 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
393 /* Increment number of inner iterations */
394 inneriter += j_index_end - j_index_start;
396 /* Outer loop uses 10 flops */
399 /* Increment number of outer iterations */
402 /* Update outer/inner flops */
404 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
407 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_double
408 * Electrostatics interaction: GeneralizedBorn
409 * VdW interaction: LennardJones
410 * Geometry: Particle-Particle
411 * Calculate force/pot: Force
414 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_double
415 (t_nblist * gmx_restrict nlist,
416 rvec * gmx_restrict xx,
417 rvec * gmx_restrict ff,
418 t_forcerec * gmx_restrict fr,
419 t_mdatoms * gmx_restrict mdatoms,
420 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
421 t_nrnb * gmx_restrict nrnb)
423 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
424 * just 0 for non-waters.
425 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
426 * jnr indices corresponding to data put in the four positions in the SIMD register.
428 int i_shift_offset,i_coord_offset,outeriter,inneriter;
429 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
431 int j_coord_offsetA,j_coord_offsetB;
432 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
434 real *shiftvec,*fshift,*x,*f;
435 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
437 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
438 int vdwjidx0A,vdwjidx0B;
439 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
440 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
441 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
444 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
445 __m128d minushalf = _mm_set1_pd(-0.5);
446 real *invsqrta,*dvda,*gbtab;
448 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
451 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
452 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
454 __m128i ifour = _mm_set1_epi32(4);
455 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
457 __m128d dummy_mask,cutoff_mask;
458 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
459 __m128d one = _mm_set1_pd(1.0);
460 __m128d two = _mm_set1_pd(2.0);
466 jindex = nlist->jindex;
468 shiftidx = nlist->shift;
470 shiftvec = fr->shift_vec[0];
471 fshift = fr->fshift[0];
472 facel = _mm_set1_pd(fr->epsfac);
473 charge = mdatoms->chargeA;
474 nvdwtype = fr->ntype;
476 vdwtype = mdatoms->typeA;
478 invsqrta = fr->invsqrta;
480 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
481 gbtab = fr->gbtab.data;
482 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
484 /* Avoid stupid compiler warnings */
492 /* Start outer loop over neighborlists */
493 for(iidx=0; iidx<nri; iidx++)
495 /* Load shift vector for this list */
496 i_shift_offset = DIM*shiftidx[iidx];
498 /* Load limits for loop over neighbors */
499 j_index_start = jindex[iidx];
500 j_index_end = jindex[iidx+1];
502 /* Get outer coordinate index */
504 i_coord_offset = DIM*inr;
506 /* Load i particle coords and add shift vector */
507 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
509 fix0 = _mm_setzero_pd();
510 fiy0 = _mm_setzero_pd();
511 fiz0 = _mm_setzero_pd();
513 /* Load parameters for i particles */
514 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
515 isai0 = _mm_load1_pd(invsqrta+inr+0);
516 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
518 dvdasum = _mm_setzero_pd();
520 /* Start inner kernel loop */
521 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
524 /* Get j neighbor index, and coordinate index */
527 j_coord_offsetA = DIM*jnrA;
528 j_coord_offsetB = DIM*jnrB;
530 /* load j atom coordinates */
531 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
534 /* Calculate displacement vector */
535 dx00 = _mm_sub_pd(ix0,jx0);
536 dy00 = _mm_sub_pd(iy0,jy0);
537 dz00 = _mm_sub_pd(iz0,jz0);
539 /* Calculate squared distance and things based on it */
540 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
542 rinv00 = gmx_mm_invsqrt_pd(rsq00);
544 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
546 /* Load parameters for j particles */
547 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
548 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
549 vdwjidx0A = 2*vdwtype[jnrA+0];
550 vdwjidx0B = 2*vdwtype[jnrB+0];
552 /**************************
553 * CALCULATE INTERACTIONS *
554 **************************/
556 r00 = _mm_mul_pd(rsq00,rinv00);
558 /* Compute parameters for interactions between i and j atoms */
559 qq00 = _mm_mul_pd(iq0,jq0);
560 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
561 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
563 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
564 isaprod = _mm_mul_pd(isai0,isaj0);
565 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
566 gbscale = _mm_mul_pd(isaprod,gbtabscale);
568 /* Calculate generalized born table index - this is a separate table from the normal one,
569 * but we use the same procedure by multiplying r with scale and truncating to integer.
571 rt = _mm_mul_pd(r00,gbscale);
572 gbitab = _mm_cvttpd_epi32(rt);
573 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
574 gbitab = _mm_slli_epi32(gbitab,2);
576 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
577 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
578 GMX_MM_TRANSPOSE2_PD(Y,F);
579 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
580 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
581 GMX_MM_TRANSPOSE2_PD(G,H);
582 Heps = _mm_mul_pd(gbeps,H);
583 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
584 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
585 vgb = _mm_mul_pd(gbqqfactor,VV);
587 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
588 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
589 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
590 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
591 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
592 velec = _mm_mul_pd(qq00,rinv00);
593 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
595 /* LENNARD-JONES DISPERSION/REPULSION */
597 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
598 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
600 fscal = _mm_add_pd(felec,fvdw);
602 /* Calculate temporary vectorial force */
603 tx = _mm_mul_pd(fscal,dx00);
604 ty = _mm_mul_pd(fscal,dy00);
605 tz = _mm_mul_pd(fscal,dz00);
607 /* Update vectorial force */
608 fix0 = _mm_add_pd(fix0,tx);
609 fiy0 = _mm_add_pd(fiy0,ty);
610 fiz0 = _mm_add_pd(fiz0,tz);
612 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
614 /* Inner loop uses 64 flops */
621 j_coord_offsetA = DIM*jnrA;
623 /* load j atom coordinates */
624 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
627 /* Calculate displacement vector */
628 dx00 = _mm_sub_pd(ix0,jx0);
629 dy00 = _mm_sub_pd(iy0,jy0);
630 dz00 = _mm_sub_pd(iz0,jz0);
632 /* Calculate squared distance and things based on it */
633 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
635 rinv00 = gmx_mm_invsqrt_pd(rsq00);
637 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
639 /* Load parameters for j particles */
640 jq0 = _mm_load_sd(charge+jnrA+0);
641 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
642 vdwjidx0A = 2*vdwtype[jnrA+0];
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r00 = _mm_mul_pd(rsq00,rinv00);
650 /* Compute parameters for interactions between i and j atoms */
651 qq00 = _mm_mul_pd(iq0,jq0);
652 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
654 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
655 isaprod = _mm_mul_pd(isai0,isaj0);
656 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
657 gbscale = _mm_mul_pd(isaprod,gbtabscale);
659 /* Calculate generalized born table index - this is a separate table from the normal one,
660 * but we use the same procedure by multiplying r with scale and truncating to integer.
662 rt = _mm_mul_pd(r00,gbscale);
663 gbitab = _mm_cvttpd_epi32(rt);
664 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
665 gbitab = _mm_slli_epi32(gbitab,2);
667 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
668 F = _mm_setzero_pd();
669 GMX_MM_TRANSPOSE2_PD(Y,F);
670 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
671 H = _mm_setzero_pd();
672 GMX_MM_TRANSPOSE2_PD(G,H);
673 Heps = _mm_mul_pd(gbeps,H);
674 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
675 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
676 vgb = _mm_mul_pd(gbqqfactor,VV);
678 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
679 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
680 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
681 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
682 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
683 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
684 velec = _mm_mul_pd(qq00,rinv00);
685 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
687 /* LENNARD-JONES DISPERSION/REPULSION */
689 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
690 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
692 fscal = _mm_add_pd(felec,fvdw);
694 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
696 /* Calculate temporary vectorial force */
697 tx = _mm_mul_pd(fscal,dx00);
698 ty = _mm_mul_pd(fscal,dy00);
699 tz = _mm_mul_pd(fscal,dz00);
701 /* Update vectorial force */
702 fix0 = _mm_add_pd(fix0,tx);
703 fiy0 = _mm_add_pd(fiy0,ty);
704 fiz0 = _mm_add_pd(fiz0,tz);
706 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
708 /* Inner loop uses 64 flops */
711 /* End of innermost loop */
713 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
714 f+i_coord_offset,fshift+i_shift_offset);
716 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
717 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
719 /* Increment number of inner iterations */
720 inneriter += j_index_end - j_index_start;
722 /* Outer loop uses 7 flops */
725 /* Increment number of outer iterations */
728 /* Update outer/inner flops */
730 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);