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36 * Note: this file was generated by the GROMACS sse4_1_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_sse4_1_double.h"
48 #include "kernelutil_x86_sse4_1_double.h"
51 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_double
52 * Electrostatics interaction: Coulomb
53 * VdW interaction: CubicSplineTable
54 * Geometry: Particle-Particle
55 * Calculate force/pot: PotentialAndForce
58 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_VF_sse4_1_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
91 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
92 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
94 __m128i ifour = _mm_set1_epi32(4);
95 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
97 __m128d dummy_mask,cutoff_mask;
98 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
99 __m128d one = _mm_set1_pd(1.0);
100 __m128d two = _mm_set1_pd(2.0);
106 jindex = nlist->jindex;
108 shiftidx = nlist->shift;
110 shiftvec = fr->shift_vec[0];
111 fshift = fr->fshift[0];
112 facel = _mm_set1_pd(fr->epsfac);
113 charge = mdatoms->chargeA;
114 nvdwtype = fr->ntype;
116 vdwtype = mdatoms->typeA;
118 vftab = kernel_data->table_vdw->data;
119 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
121 /* Avoid stupid compiler warnings */
129 /* Start outer loop over neighborlists */
130 for(iidx=0; iidx<nri; iidx++)
132 /* Load shift vector for this list */
133 i_shift_offset = DIM*shiftidx[iidx];
135 /* Load limits for loop over neighbors */
136 j_index_start = jindex[iidx];
137 j_index_end = jindex[iidx+1];
139 /* Get outer coordinate index */
141 i_coord_offset = DIM*inr;
143 /* Load i particle coords and add shift vector */
144 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
146 fix0 = _mm_setzero_pd();
147 fiy0 = _mm_setzero_pd();
148 fiz0 = _mm_setzero_pd();
150 /* Load parameters for i particles */
151 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
152 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
154 /* Reset potential sums */
155 velecsum = _mm_setzero_pd();
156 vvdwsum = _mm_setzero_pd();
158 /* Start inner kernel loop */
159 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
162 /* Get j neighbor index, and coordinate index */
165 j_coord_offsetA = DIM*jnrA;
166 j_coord_offsetB = DIM*jnrB;
168 /* load j atom coordinates */
169 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
172 /* Calculate displacement vector */
173 dx00 = _mm_sub_pd(ix0,jx0);
174 dy00 = _mm_sub_pd(iy0,jy0);
175 dz00 = _mm_sub_pd(iz0,jz0);
177 /* Calculate squared distance and things based on it */
178 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
180 rinv00 = gmx_mm_invsqrt_pd(rsq00);
182 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
184 /* Load parameters for j particles */
185 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
186 vdwjidx0A = 2*vdwtype[jnrA+0];
187 vdwjidx0B = 2*vdwtype[jnrB+0];
189 /**************************
190 * CALCULATE INTERACTIONS *
191 **************************/
193 r00 = _mm_mul_pd(rsq00,rinv00);
195 /* Compute parameters for interactions between i and j atoms */
196 qq00 = _mm_mul_pd(iq0,jq0);
197 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
198 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
200 /* Calculate table index by multiplying r with table scale and truncate to integer */
201 rt = _mm_mul_pd(r00,vftabscale);
202 vfitab = _mm_cvttpd_epi32(rt);
203 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
204 vfitab = _mm_slli_epi32(vfitab,3);
206 /* COULOMB ELECTROSTATICS */
207 velec = _mm_mul_pd(qq00,rinv00);
208 felec = _mm_mul_pd(velec,rinvsq00);
210 /* CUBIC SPLINE TABLE DISPERSION */
211 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
212 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
213 GMX_MM_TRANSPOSE2_PD(Y,F);
214 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
215 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
216 GMX_MM_TRANSPOSE2_PD(G,H);
217 Heps = _mm_mul_pd(vfeps,H);
218 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
219 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
220 vvdw6 = _mm_mul_pd(c6_00,VV);
221 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
222 fvdw6 = _mm_mul_pd(c6_00,FF);
224 /* CUBIC SPLINE TABLE REPULSION */
225 vfitab = _mm_add_epi32(vfitab,ifour);
226 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
227 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
228 GMX_MM_TRANSPOSE2_PD(Y,F);
229 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
230 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
231 GMX_MM_TRANSPOSE2_PD(G,H);
232 Heps = _mm_mul_pd(vfeps,H);
233 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
234 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
235 vvdw12 = _mm_mul_pd(c12_00,VV);
236 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
237 fvdw12 = _mm_mul_pd(c12_00,FF);
238 vvdw = _mm_add_pd(vvdw12,vvdw6);
239 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
241 /* Update potential sum for this i atom from the interaction with this j atom. */
242 velecsum = _mm_add_pd(velecsum,velec);
243 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
245 fscal = _mm_add_pd(felec,fvdw);
247 /* Calculate temporary vectorial force */
248 tx = _mm_mul_pd(fscal,dx00);
249 ty = _mm_mul_pd(fscal,dy00);
250 tz = _mm_mul_pd(fscal,dz00);
252 /* Update vectorial force */
253 fix0 = _mm_add_pd(fix0,tx);
254 fiy0 = _mm_add_pd(fiy0,ty);
255 fiz0 = _mm_add_pd(fiz0,tz);
257 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
259 /* Inner loop uses 63 flops */
266 j_coord_offsetA = DIM*jnrA;
268 /* load j atom coordinates */
269 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
272 /* Calculate displacement vector */
273 dx00 = _mm_sub_pd(ix0,jx0);
274 dy00 = _mm_sub_pd(iy0,jy0);
275 dz00 = _mm_sub_pd(iz0,jz0);
277 /* Calculate squared distance and things based on it */
278 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
280 rinv00 = gmx_mm_invsqrt_pd(rsq00);
282 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
284 /* Load parameters for j particles */
285 jq0 = _mm_load_sd(charge+jnrA+0);
286 vdwjidx0A = 2*vdwtype[jnrA+0];
288 /**************************
289 * CALCULATE INTERACTIONS *
290 **************************/
292 r00 = _mm_mul_pd(rsq00,rinv00);
294 /* Compute parameters for interactions between i and j atoms */
295 qq00 = _mm_mul_pd(iq0,jq0);
296 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
298 /* Calculate table index by multiplying r with table scale and truncate to integer */
299 rt = _mm_mul_pd(r00,vftabscale);
300 vfitab = _mm_cvttpd_epi32(rt);
301 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
302 vfitab = _mm_slli_epi32(vfitab,3);
304 /* COULOMB ELECTROSTATICS */
305 velec = _mm_mul_pd(qq00,rinv00);
306 felec = _mm_mul_pd(velec,rinvsq00);
308 /* CUBIC SPLINE TABLE DISPERSION */
309 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
310 F = _mm_setzero_pd();
311 GMX_MM_TRANSPOSE2_PD(Y,F);
312 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
313 H = _mm_setzero_pd();
314 GMX_MM_TRANSPOSE2_PD(G,H);
315 Heps = _mm_mul_pd(vfeps,H);
316 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
317 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
318 vvdw6 = _mm_mul_pd(c6_00,VV);
319 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
320 fvdw6 = _mm_mul_pd(c6_00,FF);
322 /* CUBIC SPLINE TABLE REPULSION */
323 vfitab = _mm_add_epi32(vfitab,ifour);
324 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
325 F = _mm_setzero_pd();
326 GMX_MM_TRANSPOSE2_PD(Y,F);
327 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
328 H = _mm_setzero_pd();
329 GMX_MM_TRANSPOSE2_PD(G,H);
330 Heps = _mm_mul_pd(vfeps,H);
331 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
332 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
333 vvdw12 = _mm_mul_pd(c12_00,VV);
334 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
335 fvdw12 = _mm_mul_pd(c12_00,FF);
336 vvdw = _mm_add_pd(vvdw12,vvdw6);
337 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
341 velecsum = _mm_add_pd(velecsum,velec);
342 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
343 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
345 fscal = _mm_add_pd(felec,fvdw);
347 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_pd(fscal,dx00);
351 ty = _mm_mul_pd(fscal,dy00);
352 tz = _mm_mul_pd(fscal,dz00);
354 /* Update vectorial force */
355 fix0 = _mm_add_pd(fix0,tx);
356 fiy0 = _mm_add_pd(fiy0,ty);
357 fiz0 = _mm_add_pd(fiz0,tz);
359 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
361 /* Inner loop uses 63 flops */
364 /* End of innermost loop */
366 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
367 f+i_coord_offset,fshift+i_shift_offset);
370 /* Update potential energies */
371 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
372 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
374 /* Increment number of inner iterations */
375 inneriter += j_index_end - j_index_start;
377 /* Outer loop uses 9 flops */
380 /* Increment number of outer iterations */
383 /* Update outer/inner flops */
385 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*63);
388 * Gromacs nonbonded kernel: nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_double
389 * Electrostatics interaction: Coulomb
390 * VdW interaction: CubicSplineTable
391 * Geometry: Particle-Particle
392 * Calculate force/pot: Force
395 nb_kernel_ElecCoul_VdwCSTab_GeomP1P1_F_sse4_1_double
396 (t_nblist * gmx_restrict nlist,
397 rvec * gmx_restrict xx,
398 rvec * gmx_restrict ff,
399 t_forcerec * gmx_restrict fr,
400 t_mdatoms * gmx_restrict mdatoms,
401 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
402 t_nrnb * gmx_restrict nrnb)
404 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
405 * just 0 for non-waters.
406 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
407 * jnr indices corresponding to data put in the four positions in the SIMD register.
409 int i_shift_offset,i_coord_offset,outeriter,inneriter;
410 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
412 int j_coord_offsetA,j_coord_offsetB;
413 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
415 real *shiftvec,*fshift,*x,*f;
416 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
418 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
419 int vdwjidx0A,vdwjidx0B;
420 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
421 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
422 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
425 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
428 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
429 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
431 __m128i ifour = _mm_set1_epi32(4);
432 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
434 __m128d dummy_mask,cutoff_mask;
435 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
436 __m128d one = _mm_set1_pd(1.0);
437 __m128d two = _mm_set1_pd(2.0);
443 jindex = nlist->jindex;
445 shiftidx = nlist->shift;
447 shiftvec = fr->shift_vec[0];
448 fshift = fr->fshift[0];
449 facel = _mm_set1_pd(fr->epsfac);
450 charge = mdatoms->chargeA;
451 nvdwtype = fr->ntype;
453 vdwtype = mdatoms->typeA;
455 vftab = kernel_data->table_vdw->data;
456 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
458 /* Avoid stupid compiler warnings */
466 /* Start outer loop over neighborlists */
467 for(iidx=0; iidx<nri; iidx++)
469 /* Load shift vector for this list */
470 i_shift_offset = DIM*shiftidx[iidx];
472 /* Load limits for loop over neighbors */
473 j_index_start = jindex[iidx];
474 j_index_end = jindex[iidx+1];
476 /* Get outer coordinate index */
478 i_coord_offset = DIM*inr;
480 /* Load i particle coords and add shift vector */
481 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
483 fix0 = _mm_setzero_pd();
484 fiy0 = _mm_setzero_pd();
485 fiz0 = _mm_setzero_pd();
487 /* Load parameters for i particles */
488 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
489 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
491 /* Start inner kernel loop */
492 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
495 /* Get j neighbor index, and coordinate index */
498 j_coord_offsetA = DIM*jnrA;
499 j_coord_offsetB = DIM*jnrB;
501 /* load j atom coordinates */
502 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
505 /* Calculate displacement vector */
506 dx00 = _mm_sub_pd(ix0,jx0);
507 dy00 = _mm_sub_pd(iy0,jy0);
508 dz00 = _mm_sub_pd(iz0,jz0);
510 /* Calculate squared distance and things based on it */
511 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
513 rinv00 = gmx_mm_invsqrt_pd(rsq00);
515 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
517 /* Load parameters for j particles */
518 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
519 vdwjidx0A = 2*vdwtype[jnrA+0];
520 vdwjidx0B = 2*vdwtype[jnrB+0];
522 /**************************
523 * CALCULATE INTERACTIONS *
524 **************************/
526 r00 = _mm_mul_pd(rsq00,rinv00);
528 /* Compute parameters for interactions between i and j atoms */
529 qq00 = _mm_mul_pd(iq0,jq0);
530 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
531 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
533 /* Calculate table index by multiplying r with table scale and truncate to integer */
534 rt = _mm_mul_pd(r00,vftabscale);
535 vfitab = _mm_cvttpd_epi32(rt);
536 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
537 vfitab = _mm_slli_epi32(vfitab,3);
539 /* COULOMB ELECTROSTATICS */
540 velec = _mm_mul_pd(qq00,rinv00);
541 felec = _mm_mul_pd(velec,rinvsq00);
543 /* CUBIC SPLINE TABLE DISPERSION */
544 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
545 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
546 GMX_MM_TRANSPOSE2_PD(Y,F);
547 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
548 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
549 GMX_MM_TRANSPOSE2_PD(G,H);
550 Heps = _mm_mul_pd(vfeps,H);
551 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
552 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
553 fvdw6 = _mm_mul_pd(c6_00,FF);
555 /* CUBIC SPLINE TABLE REPULSION */
556 vfitab = _mm_add_epi32(vfitab,ifour);
557 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
558 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
559 GMX_MM_TRANSPOSE2_PD(Y,F);
560 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
561 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
562 GMX_MM_TRANSPOSE2_PD(G,H);
563 Heps = _mm_mul_pd(vfeps,H);
564 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
565 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
566 fvdw12 = _mm_mul_pd(c12_00,FF);
567 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
569 fscal = _mm_add_pd(felec,fvdw);
571 /* Calculate temporary vectorial force */
572 tx = _mm_mul_pd(fscal,dx00);
573 ty = _mm_mul_pd(fscal,dy00);
574 tz = _mm_mul_pd(fscal,dz00);
576 /* Update vectorial force */
577 fix0 = _mm_add_pd(fix0,tx);
578 fiy0 = _mm_add_pd(fiy0,ty);
579 fiz0 = _mm_add_pd(fiz0,tz);
581 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
583 /* Inner loop uses 54 flops */
590 j_coord_offsetA = DIM*jnrA;
592 /* load j atom coordinates */
593 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
596 /* Calculate displacement vector */
597 dx00 = _mm_sub_pd(ix0,jx0);
598 dy00 = _mm_sub_pd(iy0,jy0);
599 dz00 = _mm_sub_pd(iz0,jz0);
601 /* Calculate squared distance and things based on it */
602 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
604 rinv00 = gmx_mm_invsqrt_pd(rsq00);
606 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
608 /* Load parameters for j particles */
609 jq0 = _mm_load_sd(charge+jnrA+0);
610 vdwjidx0A = 2*vdwtype[jnrA+0];
612 /**************************
613 * CALCULATE INTERACTIONS *
614 **************************/
616 r00 = _mm_mul_pd(rsq00,rinv00);
618 /* Compute parameters for interactions between i and j atoms */
619 qq00 = _mm_mul_pd(iq0,jq0);
620 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
622 /* Calculate table index by multiplying r with table scale and truncate to integer */
623 rt = _mm_mul_pd(r00,vftabscale);
624 vfitab = _mm_cvttpd_epi32(rt);
625 vfeps = _mm_sub_pd(rt,_mm_round_pd(rt, _MM_FROUND_FLOOR));
626 vfitab = _mm_slli_epi32(vfitab,3);
628 /* COULOMB ELECTROSTATICS */
629 velec = _mm_mul_pd(qq00,rinv00);
630 felec = _mm_mul_pd(velec,rinvsq00);
632 /* CUBIC SPLINE TABLE DISPERSION */
633 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
634 F = _mm_setzero_pd();
635 GMX_MM_TRANSPOSE2_PD(Y,F);
636 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
637 H = _mm_setzero_pd();
638 GMX_MM_TRANSPOSE2_PD(G,H);
639 Heps = _mm_mul_pd(vfeps,H);
640 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
641 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
642 fvdw6 = _mm_mul_pd(c6_00,FF);
644 /* CUBIC SPLINE TABLE REPULSION */
645 vfitab = _mm_add_epi32(vfitab,ifour);
646 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
647 F = _mm_setzero_pd();
648 GMX_MM_TRANSPOSE2_PD(Y,F);
649 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
650 H = _mm_setzero_pd();
651 GMX_MM_TRANSPOSE2_PD(G,H);
652 Heps = _mm_mul_pd(vfeps,H);
653 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
654 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
655 fvdw12 = _mm_mul_pd(c12_00,FF);
656 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
658 fscal = _mm_add_pd(felec,fvdw);
660 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
662 /* Calculate temporary vectorial force */
663 tx = _mm_mul_pd(fscal,dx00);
664 ty = _mm_mul_pd(fscal,dy00);
665 tz = _mm_mul_pd(fscal,dz00);
667 /* Update vectorial force */
668 fix0 = _mm_add_pd(fix0,tx);
669 fiy0 = _mm_add_pd(fiy0,ty);
670 fiz0 = _mm_add_pd(fiz0,tz);
672 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
674 /* Inner loop uses 54 flops */
677 /* End of innermost loop */
679 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
680 f+i_coord_offset,fshift+i_shift_offset);
682 /* Increment number of inner iterations */
683 inneriter += j_index_end - j_index_start;
685 /* Outer loop uses 7 flops */
688 /* Increment number of outer iterations */
691 /* Update outer/inner flops */
693 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);