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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_VdwLJ_GeomP1P1_VF_sse2_double
52 * Electrostatics interaction: GeneralizedBorn
53 * VdW interaction: LennardJones
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecGB_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 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 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
95 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
96 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
98 __m128i ifour = _mm_set1_epi32(4);
99 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
101 __m128d dummy_mask,cutoff_mask;
102 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
103 __m128d one = _mm_set1_pd(1.0);
104 __m128d two = _mm_set1_pd(2.0);
110 jindex = nlist->jindex;
112 shiftidx = nlist->shift;
114 shiftvec = fr->shift_vec[0];
115 fshift = fr->fshift[0];
116 facel = _mm_set1_pd(fr->epsfac);
117 charge = mdatoms->chargeA;
118 nvdwtype = fr->ntype;
120 vdwtype = mdatoms->typeA;
122 invsqrta = fr->invsqrta;
124 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
125 gbtab = fr->gbtab.data;
126 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
128 /* Avoid stupid compiler warnings */
136 /* Start outer loop over neighborlists */
137 for(iidx=0; iidx<nri; iidx++)
139 /* Load shift vector for this list */
140 i_shift_offset = DIM*shiftidx[iidx];
142 /* Load limits for loop over neighbors */
143 j_index_start = jindex[iidx];
144 j_index_end = jindex[iidx+1];
146 /* Get outer coordinate index */
148 i_coord_offset = DIM*inr;
150 /* Load i particle coords and add shift vector */
151 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
153 fix0 = _mm_setzero_pd();
154 fiy0 = _mm_setzero_pd();
155 fiz0 = _mm_setzero_pd();
157 /* Load parameters for i particles */
158 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
159 isai0 = _mm_load1_pd(invsqrta+inr+0);
160 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
162 /* Reset potential sums */
163 velecsum = _mm_setzero_pd();
164 vgbsum = _mm_setzero_pd();
165 vvdwsum = _mm_setzero_pd();
166 dvdasum = _mm_setzero_pd();
168 /* Start inner kernel loop */
169 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
172 /* Get j neighbor index, and coordinate index */
175 j_coord_offsetA = DIM*jnrA;
176 j_coord_offsetB = DIM*jnrB;
178 /* load j atom coordinates */
179 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
182 /* Calculate displacement vector */
183 dx00 = _mm_sub_pd(ix0,jx0);
184 dy00 = _mm_sub_pd(iy0,jy0);
185 dz00 = _mm_sub_pd(iz0,jz0);
187 /* Calculate squared distance and things based on it */
188 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
190 rinv00 = gmx_mm_invsqrt_pd(rsq00);
192 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
194 /* Load parameters for j particles */
195 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
196 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
197 vdwjidx0A = 2*vdwtype[jnrA+0];
198 vdwjidx0B = 2*vdwtype[jnrB+0];
200 /**************************
201 * CALCULATE INTERACTIONS *
202 **************************/
204 r00 = _mm_mul_pd(rsq00,rinv00);
206 /* Compute parameters for interactions between i and j atoms */
207 qq00 = _mm_mul_pd(iq0,jq0);
208 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
209 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
211 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
212 isaprod = _mm_mul_pd(isai0,isaj0);
213 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
214 gbscale = _mm_mul_pd(isaprod,gbtabscale);
216 /* Calculate generalized born table index - this is a separate table from the normal one,
217 * but we use the same procedure by multiplying r with scale and truncating to integer.
219 rt = _mm_mul_pd(r00,gbscale);
220 gbitab = _mm_cvttpd_epi32(rt);
221 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
222 gbitab = _mm_slli_epi32(gbitab,2);
224 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
225 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
226 GMX_MM_TRANSPOSE2_PD(Y,F);
227 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
228 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
229 GMX_MM_TRANSPOSE2_PD(G,H);
230 Heps = _mm_mul_pd(gbeps,H);
231 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
232 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
233 vgb = _mm_mul_pd(gbqqfactor,VV);
235 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
236 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
237 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
238 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
239 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
240 velec = _mm_mul_pd(qq00,rinv00);
241 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
243 /* LENNARD-JONES DISPERSION/REPULSION */
245 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
246 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
247 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
248 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
249 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
251 /* Update potential sum for this i atom from the interaction with this j atom. */
252 velecsum = _mm_add_pd(velecsum,velec);
253 vgbsum = _mm_add_pd(vgbsum,vgb);
254 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
256 fscal = _mm_add_pd(felec,fvdw);
258 /* Calculate temporary vectorial force */
259 tx = _mm_mul_pd(fscal,dx00);
260 ty = _mm_mul_pd(fscal,dy00);
261 tz = _mm_mul_pd(fscal,dz00);
263 /* Update vectorial force */
264 fix0 = _mm_add_pd(fix0,tx);
265 fiy0 = _mm_add_pd(fiy0,ty);
266 fiz0 = _mm_add_pd(fiz0,tz);
268 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
270 /* Inner loop uses 71 flops */
277 j_coord_offsetA = DIM*jnrA;
279 /* load j atom coordinates */
280 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
283 /* Calculate displacement vector */
284 dx00 = _mm_sub_pd(ix0,jx0);
285 dy00 = _mm_sub_pd(iy0,jy0);
286 dz00 = _mm_sub_pd(iz0,jz0);
288 /* Calculate squared distance and things based on it */
289 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
291 rinv00 = gmx_mm_invsqrt_pd(rsq00);
293 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
295 /* Load parameters for j particles */
296 jq0 = _mm_load_sd(charge+jnrA+0);
297 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
298 vdwjidx0A = 2*vdwtype[jnrA+0];
300 /**************************
301 * CALCULATE INTERACTIONS *
302 **************************/
304 r00 = _mm_mul_pd(rsq00,rinv00);
306 /* Compute parameters for interactions between i and j atoms */
307 qq00 = _mm_mul_pd(iq0,jq0);
308 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
310 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
311 isaprod = _mm_mul_pd(isai0,isaj0);
312 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
313 gbscale = _mm_mul_pd(isaprod,gbtabscale);
315 /* Calculate generalized born table index - this is a separate table from the normal one,
316 * but we use the same procedure by multiplying r with scale and truncating to integer.
318 rt = _mm_mul_pd(r00,gbscale);
319 gbitab = _mm_cvttpd_epi32(rt);
320 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
321 gbitab = _mm_slli_epi32(gbitab,2);
323 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
324 F = _mm_setzero_pd();
325 GMX_MM_TRANSPOSE2_PD(Y,F);
326 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
327 H = _mm_setzero_pd();
328 GMX_MM_TRANSPOSE2_PD(G,H);
329 Heps = _mm_mul_pd(gbeps,H);
330 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
331 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
332 vgb = _mm_mul_pd(gbqqfactor,VV);
334 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
335 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
336 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
337 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
338 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
339 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
340 velec = _mm_mul_pd(qq00,rinv00);
341 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
343 /* LENNARD-JONES DISPERSION/REPULSION */
345 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
346 vvdw6 = _mm_mul_pd(c6_00,rinvsix);
347 vvdw12 = _mm_mul_pd(c12_00,_mm_mul_pd(rinvsix,rinvsix));
348 vvdw = _mm_sub_pd( _mm_mul_pd(vvdw12,one_twelfth) , _mm_mul_pd(vvdw6,one_sixth) );
349 fvdw = _mm_mul_pd(_mm_sub_pd(vvdw12,vvdw6),rinvsq00);
351 /* Update potential sum for this i atom from the interaction with this j atom. */
352 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
353 velecsum = _mm_add_pd(velecsum,velec);
354 vgb = _mm_unpacklo_pd(vgb,_mm_setzero_pd());
355 vgbsum = _mm_add_pd(vgbsum,vgb);
356 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
357 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
359 fscal = _mm_add_pd(felec,fvdw);
361 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
363 /* Calculate temporary vectorial force */
364 tx = _mm_mul_pd(fscal,dx00);
365 ty = _mm_mul_pd(fscal,dy00);
366 tz = _mm_mul_pd(fscal,dz00);
368 /* Update vectorial force */
369 fix0 = _mm_add_pd(fix0,tx);
370 fiy0 = _mm_add_pd(fiy0,ty);
371 fiz0 = _mm_add_pd(fiz0,tz);
373 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
375 /* Inner loop uses 71 flops */
378 /* End of innermost loop */
380 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
381 f+i_coord_offset,fshift+i_shift_offset);
384 /* Update potential energies */
385 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
386 gmx_mm_update_1pot_pd(vgbsum,kernel_data->energygrp_polarization+ggid);
387 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
388 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
389 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
391 /* Increment number of inner iterations */
392 inneriter += j_index_end - j_index_start;
394 /* Outer loop uses 10 flops */
397 /* Increment number of outer iterations */
400 /* Update outer/inner flops */
402 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*10 + inneriter*71);
405 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_double
406 * Electrostatics interaction: GeneralizedBorn
407 * VdW interaction: LennardJones
408 * Geometry: Particle-Particle
409 * Calculate force/pot: Force
412 nb_kernel_ElecGB_VdwLJ_GeomP1P1_F_sse2_double
413 (t_nblist * gmx_restrict nlist,
414 rvec * gmx_restrict xx,
415 rvec * gmx_restrict ff,
416 t_forcerec * gmx_restrict fr,
417 t_mdatoms * gmx_restrict mdatoms,
418 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
419 t_nrnb * gmx_restrict nrnb)
421 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
422 * just 0 for non-waters.
423 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
424 * jnr indices corresponding to data put in the four positions in the SIMD register.
426 int i_shift_offset,i_coord_offset,outeriter,inneriter;
427 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
429 int j_coord_offsetA,j_coord_offsetB;
430 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
432 real *shiftvec,*fshift,*x,*f;
433 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
435 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
436 int vdwjidx0A,vdwjidx0B;
437 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
438 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
439 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
442 __m128d vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
443 __m128d minushalf = _mm_set1_pd(-0.5);
444 real *invsqrta,*dvda,*gbtab;
446 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
449 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
450 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
452 __m128i ifour = _mm_set1_epi32(4);
453 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
455 __m128d dummy_mask,cutoff_mask;
456 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
457 __m128d one = _mm_set1_pd(1.0);
458 __m128d two = _mm_set1_pd(2.0);
464 jindex = nlist->jindex;
466 shiftidx = nlist->shift;
468 shiftvec = fr->shift_vec[0];
469 fshift = fr->fshift[0];
470 facel = _mm_set1_pd(fr->epsfac);
471 charge = mdatoms->chargeA;
472 nvdwtype = fr->ntype;
474 vdwtype = mdatoms->typeA;
476 invsqrta = fr->invsqrta;
478 gbtabscale = _mm_set1_pd(fr->gbtab.scale);
479 gbtab = fr->gbtab.data;
480 gbinvepsdiff = _mm_set1_pd((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
482 /* Avoid stupid compiler warnings */
490 /* Start outer loop over neighborlists */
491 for(iidx=0; iidx<nri; iidx++)
493 /* Load shift vector for this list */
494 i_shift_offset = DIM*shiftidx[iidx];
496 /* Load limits for loop over neighbors */
497 j_index_start = jindex[iidx];
498 j_index_end = jindex[iidx+1];
500 /* Get outer coordinate index */
502 i_coord_offset = DIM*inr;
504 /* Load i particle coords and add shift vector */
505 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
507 fix0 = _mm_setzero_pd();
508 fiy0 = _mm_setzero_pd();
509 fiz0 = _mm_setzero_pd();
511 /* Load parameters for i particles */
512 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
513 isai0 = _mm_load1_pd(invsqrta+inr+0);
514 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
516 dvdasum = _mm_setzero_pd();
518 /* Start inner kernel loop */
519 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
522 /* Get j neighbor index, and coordinate index */
525 j_coord_offsetA = DIM*jnrA;
526 j_coord_offsetB = DIM*jnrB;
528 /* load j atom coordinates */
529 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
532 /* Calculate displacement vector */
533 dx00 = _mm_sub_pd(ix0,jx0);
534 dy00 = _mm_sub_pd(iy0,jy0);
535 dz00 = _mm_sub_pd(iz0,jz0);
537 /* Calculate squared distance and things based on it */
538 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
540 rinv00 = gmx_mm_invsqrt_pd(rsq00);
542 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
544 /* Load parameters for j particles */
545 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
546 isaj0 = gmx_mm_load_2real_swizzle_pd(invsqrta+jnrA+0,invsqrta+jnrB+0);
547 vdwjidx0A = 2*vdwtype[jnrA+0];
548 vdwjidx0B = 2*vdwtype[jnrB+0];
550 /**************************
551 * CALCULATE INTERACTIONS *
552 **************************/
554 r00 = _mm_mul_pd(rsq00,rinv00);
556 /* Compute parameters for interactions between i and j atoms */
557 qq00 = _mm_mul_pd(iq0,jq0);
558 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
559 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
561 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
562 isaprod = _mm_mul_pd(isai0,isaj0);
563 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
564 gbscale = _mm_mul_pd(isaprod,gbtabscale);
566 /* Calculate generalized born table index - this is a separate table from the normal one,
567 * but we use the same procedure by multiplying r with scale and truncating to integer.
569 rt = _mm_mul_pd(r00,gbscale);
570 gbitab = _mm_cvttpd_epi32(rt);
571 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
572 gbitab = _mm_slli_epi32(gbitab,2);
574 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
575 F = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) );
576 GMX_MM_TRANSPOSE2_PD(Y,F);
577 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
578 H = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,1) +2);
579 GMX_MM_TRANSPOSE2_PD(G,H);
580 Heps = _mm_mul_pd(gbeps,H);
581 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
582 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
583 vgb = _mm_mul_pd(gbqqfactor,VV);
585 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
586 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
587 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
588 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
589 gmx_mm_increment_2real_swizzle_pd(dvda+jnrA,dvda+jnrB,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
590 velec = _mm_mul_pd(qq00,rinv00);
591 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
593 /* LENNARD-JONES DISPERSION/REPULSION */
595 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
596 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
598 fscal = _mm_add_pd(felec,fvdw);
600 /* Calculate temporary vectorial force */
601 tx = _mm_mul_pd(fscal,dx00);
602 ty = _mm_mul_pd(fscal,dy00);
603 tz = _mm_mul_pd(fscal,dz00);
605 /* Update vectorial force */
606 fix0 = _mm_add_pd(fix0,tx);
607 fiy0 = _mm_add_pd(fiy0,ty);
608 fiz0 = _mm_add_pd(fiz0,tz);
610 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
612 /* Inner loop uses 64 flops */
619 j_coord_offsetA = DIM*jnrA;
621 /* load j atom coordinates */
622 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
625 /* Calculate displacement vector */
626 dx00 = _mm_sub_pd(ix0,jx0);
627 dy00 = _mm_sub_pd(iy0,jy0);
628 dz00 = _mm_sub_pd(iz0,jz0);
630 /* Calculate squared distance and things based on it */
631 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
633 rinv00 = gmx_mm_invsqrt_pd(rsq00);
635 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
637 /* Load parameters for j particles */
638 jq0 = _mm_load_sd(charge+jnrA+0);
639 isaj0 = _mm_load_sd(invsqrta+jnrA+0);
640 vdwjidx0A = 2*vdwtype[jnrA+0];
642 /**************************
643 * CALCULATE INTERACTIONS *
644 **************************/
646 r00 = _mm_mul_pd(rsq00,rinv00);
648 /* Compute parameters for interactions between i and j atoms */
649 qq00 = _mm_mul_pd(iq0,jq0);
650 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
652 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
653 isaprod = _mm_mul_pd(isai0,isaj0);
654 gbqqfactor = _mm_xor_pd(signbit,_mm_mul_pd(qq00,_mm_mul_pd(isaprod,gbinvepsdiff)));
655 gbscale = _mm_mul_pd(isaprod,gbtabscale);
657 /* Calculate generalized born table index - this is a separate table from the normal one,
658 * but we use the same procedure by multiplying r with scale and truncating to integer.
660 rt = _mm_mul_pd(r00,gbscale);
661 gbitab = _mm_cvttpd_epi32(rt);
662 gbeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(gbitab));
663 gbitab = _mm_slli_epi32(gbitab,2);
665 Y = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) );
666 F = _mm_setzero_pd();
667 GMX_MM_TRANSPOSE2_PD(Y,F);
668 G = _mm_load_pd( gbtab + gmx_mm_extract_epi32(gbitab,0) +2);
669 H = _mm_setzero_pd();
670 GMX_MM_TRANSPOSE2_PD(G,H);
671 Heps = _mm_mul_pd(gbeps,H);
672 Fp = _mm_add_pd(F,_mm_mul_pd(gbeps,_mm_add_pd(G,Heps)));
673 VV = _mm_add_pd(Y,_mm_mul_pd(gbeps,Fp));
674 vgb = _mm_mul_pd(gbqqfactor,VV);
676 FF = _mm_add_pd(Fp,_mm_mul_pd(gbeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
677 fgb = _mm_mul_pd(gbqqfactor,_mm_mul_pd(FF,gbscale));
678 dvdatmp = _mm_mul_pd(minushalf,_mm_add_pd(vgb,_mm_mul_pd(fgb,r00)));
679 dvdatmp = _mm_unpacklo_pd(dvdatmp,_mm_setzero_pd());
680 dvdasum = _mm_add_pd(dvdasum,dvdatmp);
681 gmx_mm_increment_1real_pd(dvda+jnrA,_mm_mul_pd(dvdatmp,_mm_mul_pd(isaj0,isaj0)));
682 velec = _mm_mul_pd(qq00,rinv00);
683 felec = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(velec,rinv00),fgb),rinv00);
685 /* LENNARD-JONES DISPERSION/REPULSION */
687 rinvsix = _mm_mul_pd(_mm_mul_pd(rinvsq00,rinvsq00),rinvsq00);
688 fvdw = _mm_mul_pd(_mm_sub_pd(_mm_mul_pd(c12_00,rinvsix),c6_00),_mm_mul_pd(rinvsix,rinvsq00));
690 fscal = _mm_add_pd(felec,fvdw);
692 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
694 /* Calculate temporary vectorial force */
695 tx = _mm_mul_pd(fscal,dx00);
696 ty = _mm_mul_pd(fscal,dy00);
697 tz = _mm_mul_pd(fscal,dz00);
699 /* Update vectorial force */
700 fix0 = _mm_add_pd(fix0,tx);
701 fiy0 = _mm_add_pd(fiy0,ty);
702 fiz0 = _mm_add_pd(fiz0,tz);
704 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
706 /* Inner loop uses 64 flops */
709 /* End of innermost loop */
711 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
712 f+i_coord_offset,fshift+i_shift_offset);
714 dvdasum = _mm_mul_pd(dvdasum, _mm_mul_pd(isai0,isai0));
715 gmx_mm_update_1pot_pd(dvdasum,dvda+inr);
717 /* Increment number of inner iterations */
718 inneriter += j_index_end - j_index_start;
720 /* Outer loop uses 7 flops */
723 /* Increment number of outer iterations */
726 /* Update outer/inner flops */
728 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*64);