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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_ElecRF_VdwCSTab_GeomP1P1_VF_sse2_double
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_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 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
93 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
94 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
96 __m128i ifour = _mm_set1_epi32(4);
97 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
99 __m128d dummy_mask,cutoff_mask;
100 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
101 __m128d one = _mm_set1_pd(1.0);
102 __m128d two = _mm_set1_pd(2.0);
108 jindex = nlist->jindex;
110 shiftidx = nlist->shift;
112 shiftvec = fr->shift_vec[0];
113 fshift = fr->fshift[0];
114 facel = _mm_set1_pd(fr->epsfac);
115 charge = mdatoms->chargeA;
116 krf = _mm_set1_pd(fr->ic->k_rf);
117 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
118 crf = _mm_set1_pd(fr->ic->c_rf);
119 nvdwtype = fr->ntype;
121 vdwtype = mdatoms->typeA;
123 vftab = kernel_data->table_vdw->data;
124 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
126 /* Avoid stupid compiler warnings */
134 /* Start outer loop over neighborlists */
135 for(iidx=0; iidx<nri; iidx++)
137 /* Load shift vector for this list */
138 i_shift_offset = DIM*shiftidx[iidx];
140 /* Load limits for loop over neighbors */
141 j_index_start = jindex[iidx];
142 j_index_end = jindex[iidx+1];
144 /* Get outer coordinate index */
146 i_coord_offset = DIM*inr;
148 /* Load i particle coords and add shift vector */
149 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
151 fix0 = _mm_setzero_pd();
152 fiy0 = _mm_setzero_pd();
153 fiz0 = _mm_setzero_pd();
155 /* Load parameters for i particles */
156 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
157 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
159 /* Reset potential sums */
160 velecsum = _mm_setzero_pd();
161 vvdwsum = _mm_setzero_pd();
163 /* Start inner kernel loop */
164 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
167 /* Get j neighbor index, and coordinate index */
170 j_coord_offsetA = DIM*jnrA;
171 j_coord_offsetB = DIM*jnrB;
173 /* load j atom coordinates */
174 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
177 /* Calculate displacement vector */
178 dx00 = _mm_sub_pd(ix0,jx0);
179 dy00 = _mm_sub_pd(iy0,jy0);
180 dz00 = _mm_sub_pd(iz0,jz0);
182 /* Calculate squared distance and things based on it */
183 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
185 rinv00 = gmx_mm_invsqrt_pd(rsq00);
187 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
189 /* Load parameters for j particles */
190 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
191 vdwjidx0A = 2*vdwtype[jnrA+0];
192 vdwjidx0B = 2*vdwtype[jnrB+0];
194 /**************************
195 * CALCULATE INTERACTIONS *
196 **************************/
198 r00 = _mm_mul_pd(rsq00,rinv00);
200 /* Compute parameters for interactions between i and j atoms */
201 qq00 = _mm_mul_pd(iq0,jq0);
202 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
203 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
205 /* Calculate table index by multiplying r with table scale and truncate to integer */
206 rt = _mm_mul_pd(r00,vftabscale);
207 vfitab = _mm_cvttpd_epi32(rt);
208 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
209 vfitab = _mm_slli_epi32(vfitab,3);
211 /* REACTION-FIELD ELECTROSTATICS */
212 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
213 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
215 /* CUBIC SPLINE TABLE DISPERSION */
216 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
217 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
218 GMX_MM_TRANSPOSE2_PD(Y,F);
219 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
220 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
221 GMX_MM_TRANSPOSE2_PD(G,H);
222 Heps = _mm_mul_pd(vfeps,H);
223 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
224 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
225 vvdw6 = _mm_mul_pd(c6_00,VV);
226 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
227 fvdw6 = _mm_mul_pd(c6_00,FF);
229 /* CUBIC SPLINE TABLE REPULSION */
230 vfitab = _mm_add_epi32(vfitab,ifour);
231 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
232 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
233 GMX_MM_TRANSPOSE2_PD(Y,F);
234 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
235 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
236 GMX_MM_TRANSPOSE2_PD(G,H);
237 Heps = _mm_mul_pd(vfeps,H);
238 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
239 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
240 vvdw12 = _mm_mul_pd(c12_00,VV);
241 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
242 fvdw12 = _mm_mul_pd(c12_00,FF);
243 vvdw = _mm_add_pd(vvdw12,vvdw6);
244 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
246 /* Update potential sum for this i atom from the interaction with this j atom. */
247 velecsum = _mm_add_pd(velecsum,velec);
248 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
250 fscal = _mm_add_pd(felec,fvdw);
252 /* Calculate temporary vectorial force */
253 tx = _mm_mul_pd(fscal,dx00);
254 ty = _mm_mul_pd(fscal,dy00);
255 tz = _mm_mul_pd(fscal,dz00);
257 /* Update vectorial force */
258 fix0 = _mm_add_pd(fix0,tx);
259 fiy0 = _mm_add_pd(fiy0,ty);
260 fiz0 = _mm_add_pd(fiz0,tz);
262 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
264 /* Inner loop uses 67 flops */
271 j_coord_offsetA = DIM*jnrA;
273 /* load j atom coordinates */
274 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
277 /* Calculate displacement vector */
278 dx00 = _mm_sub_pd(ix0,jx0);
279 dy00 = _mm_sub_pd(iy0,jy0);
280 dz00 = _mm_sub_pd(iz0,jz0);
282 /* Calculate squared distance and things based on it */
283 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
285 rinv00 = gmx_mm_invsqrt_pd(rsq00);
287 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
289 /* Load parameters for j particles */
290 jq0 = _mm_load_sd(charge+jnrA+0);
291 vdwjidx0A = 2*vdwtype[jnrA+0];
293 /**************************
294 * CALCULATE INTERACTIONS *
295 **************************/
297 r00 = _mm_mul_pd(rsq00,rinv00);
299 /* Compute parameters for interactions between i and j atoms */
300 qq00 = _mm_mul_pd(iq0,jq0);
301 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
303 /* Calculate table index by multiplying r with table scale and truncate to integer */
304 rt = _mm_mul_pd(r00,vftabscale);
305 vfitab = _mm_cvttpd_epi32(rt);
306 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
307 vfitab = _mm_slli_epi32(vfitab,3);
309 /* REACTION-FIELD ELECTROSTATICS */
310 velec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_add_pd(rinv00,_mm_mul_pd(krf,rsq00)),crf));
311 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
313 /* CUBIC SPLINE TABLE DISPERSION */
314 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
315 F = _mm_setzero_pd();
316 GMX_MM_TRANSPOSE2_PD(Y,F);
317 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
318 H = _mm_setzero_pd();
319 GMX_MM_TRANSPOSE2_PD(G,H);
320 Heps = _mm_mul_pd(vfeps,H);
321 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
322 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
323 vvdw6 = _mm_mul_pd(c6_00,VV);
324 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
325 fvdw6 = _mm_mul_pd(c6_00,FF);
327 /* CUBIC SPLINE TABLE REPULSION */
328 vfitab = _mm_add_epi32(vfitab,ifour);
329 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
330 F = _mm_setzero_pd();
331 GMX_MM_TRANSPOSE2_PD(Y,F);
332 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
333 H = _mm_setzero_pd();
334 GMX_MM_TRANSPOSE2_PD(G,H);
335 Heps = _mm_mul_pd(vfeps,H);
336 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
337 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
338 vvdw12 = _mm_mul_pd(c12_00,VV);
339 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
340 fvdw12 = _mm_mul_pd(c12_00,FF);
341 vvdw = _mm_add_pd(vvdw12,vvdw6);
342 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
344 /* Update potential sum for this i atom from the interaction with this j atom. */
345 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
346 velecsum = _mm_add_pd(velecsum,velec);
347 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
348 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
350 fscal = _mm_add_pd(felec,fvdw);
352 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
354 /* Calculate temporary vectorial force */
355 tx = _mm_mul_pd(fscal,dx00);
356 ty = _mm_mul_pd(fscal,dy00);
357 tz = _mm_mul_pd(fscal,dz00);
359 /* Update vectorial force */
360 fix0 = _mm_add_pd(fix0,tx);
361 fiy0 = _mm_add_pd(fiy0,ty);
362 fiz0 = _mm_add_pd(fiz0,tz);
364 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
366 /* Inner loop uses 67 flops */
369 /* End of innermost loop */
371 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
372 f+i_coord_offset,fshift+i_shift_offset);
375 /* Update potential energies */
376 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
377 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
379 /* Increment number of inner iterations */
380 inneriter += j_index_end - j_index_start;
382 /* Outer loop uses 9 flops */
385 /* Increment number of outer iterations */
388 /* Update outer/inner flops */
390 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*67);
393 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse2_double
394 * Electrostatics interaction: ReactionField
395 * VdW interaction: CubicSplineTable
396 * Geometry: Particle-Particle
397 * Calculate force/pot: Force
400 nb_kernel_ElecRF_VdwCSTab_GeomP1P1_F_sse2_double
401 (t_nblist * gmx_restrict nlist,
402 rvec * gmx_restrict xx,
403 rvec * gmx_restrict ff,
404 t_forcerec * gmx_restrict fr,
405 t_mdatoms * gmx_restrict mdatoms,
406 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
407 t_nrnb * gmx_restrict nrnb)
409 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
410 * just 0 for non-waters.
411 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
412 * jnr indices corresponding to data put in the four positions in the SIMD register.
414 int i_shift_offset,i_coord_offset,outeriter,inneriter;
415 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
417 int j_coord_offsetA,j_coord_offsetB;
418 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
420 real *shiftvec,*fshift,*x,*f;
421 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
423 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
424 int vdwjidx0A,vdwjidx0B;
425 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
426 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
427 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
430 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
433 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
434 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
436 __m128i ifour = _mm_set1_epi32(4);
437 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
439 __m128d dummy_mask,cutoff_mask;
440 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
441 __m128d one = _mm_set1_pd(1.0);
442 __m128d two = _mm_set1_pd(2.0);
448 jindex = nlist->jindex;
450 shiftidx = nlist->shift;
452 shiftvec = fr->shift_vec[0];
453 fshift = fr->fshift[0];
454 facel = _mm_set1_pd(fr->epsfac);
455 charge = mdatoms->chargeA;
456 krf = _mm_set1_pd(fr->ic->k_rf);
457 krf2 = _mm_set1_pd(fr->ic->k_rf*2.0);
458 crf = _mm_set1_pd(fr->ic->c_rf);
459 nvdwtype = fr->ntype;
461 vdwtype = mdatoms->typeA;
463 vftab = kernel_data->table_vdw->data;
464 vftabscale = _mm_set1_pd(kernel_data->table_vdw->scale);
466 /* Avoid stupid compiler warnings */
474 /* Start outer loop over neighborlists */
475 for(iidx=0; iidx<nri; iidx++)
477 /* Load shift vector for this list */
478 i_shift_offset = DIM*shiftidx[iidx];
480 /* Load limits for loop over neighbors */
481 j_index_start = jindex[iidx];
482 j_index_end = jindex[iidx+1];
484 /* Get outer coordinate index */
486 i_coord_offset = DIM*inr;
488 /* Load i particle coords and add shift vector */
489 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
491 fix0 = _mm_setzero_pd();
492 fiy0 = _mm_setzero_pd();
493 fiz0 = _mm_setzero_pd();
495 /* Load parameters for i particles */
496 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
497 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
499 /* Start inner kernel loop */
500 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
503 /* Get j neighbor index, and coordinate index */
506 j_coord_offsetA = DIM*jnrA;
507 j_coord_offsetB = DIM*jnrB;
509 /* load j atom coordinates */
510 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
513 /* Calculate displacement vector */
514 dx00 = _mm_sub_pd(ix0,jx0);
515 dy00 = _mm_sub_pd(iy0,jy0);
516 dz00 = _mm_sub_pd(iz0,jz0);
518 /* Calculate squared distance and things based on it */
519 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
521 rinv00 = gmx_mm_invsqrt_pd(rsq00);
523 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
525 /* Load parameters for j particles */
526 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
527 vdwjidx0A = 2*vdwtype[jnrA+0];
528 vdwjidx0B = 2*vdwtype[jnrB+0];
530 /**************************
531 * CALCULATE INTERACTIONS *
532 **************************/
534 r00 = _mm_mul_pd(rsq00,rinv00);
536 /* Compute parameters for interactions between i and j atoms */
537 qq00 = _mm_mul_pd(iq0,jq0);
538 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
539 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
541 /* Calculate table index by multiplying r with table scale and truncate to integer */
542 rt = _mm_mul_pd(r00,vftabscale);
543 vfitab = _mm_cvttpd_epi32(rt);
544 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
545 vfitab = _mm_slli_epi32(vfitab,3);
547 /* REACTION-FIELD ELECTROSTATICS */
548 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
550 /* CUBIC SPLINE TABLE DISPERSION */
551 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
552 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
553 GMX_MM_TRANSPOSE2_PD(Y,F);
554 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
555 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
556 GMX_MM_TRANSPOSE2_PD(G,H);
557 Heps = _mm_mul_pd(vfeps,H);
558 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
559 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
560 fvdw6 = _mm_mul_pd(c6_00,FF);
562 /* CUBIC SPLINE TABLE REPULSION */
563 vfitab = _mm_add_epi32(vfitab,ifour);
564 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
565 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
566 GMX_MM_TRANSPOSE2_PD(Y,F);
567 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
568 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
569 GMX_MM_TRANSPOSE2_PD(G,H);
570 Heps = _mm_mul_pd(vfeps,H);
571 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
572 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
573 fvdw12 = _mm_mul_pd(c12_00,FF);
574 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
576 fscal = _mm_add_pd(felec,fvdw);
578 /* Calculate temporary vectorial force */
579 tx = _mm_mul_pd(fscal,dx00);
580 ty = _mm_mul_pd(fscal,dy00);
581 tz = _mm_mul_pd(fscal,dz00);
583 /* Update vectorial force */
584 fix0 = _mm_add_pd(fix0,tx);
585 fiy0 = _mm_add_pd(fiy0,ty);
586 fiz0 = _mm_add_pd(fiz0,tz);
588 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
590 /* Inner loop uses 54 flops */
597 j_coord_offsetA = DIM*jnrA;
599 /* load j atom coordinates */
600 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
603 /* Calculate displacement vector */
604 dx00 = _mm_sub_pd(ix0,jx0);
605 dy00 = _mm_sub_pd(iy0,jy0);
606 dz00 = _mm_sub_pd(iz0,jz0);
608 /* Calculate squared distance and things based on it */
609 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
611 rinv00 = gmx_mm_invsqrt_pd(rsq00);
613 rinvsq00 = _mm_mul_pd(rinv00,rinv00);
615 /* Load parameters for j particles */
616 jq0 = _mm_load_sd(charge+jnrA+0);
617 vdwjidx0A = 2*vdwtype[jnrA+0];
619 /**************************
620 * CALCULATE INTERACTIONS *
621 **************************/
623 r00 = _mm_mul_pd(rsq00,rinv00);
625 /* Compute parameters for interactions between i and j atoms */
626 qq00 = _mm_mul_pd(iq0,jq0);
627 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
629 /* Calculate table index by multiplying r with table scale and truncate to integer */
630 rt = _mm_mul_pd(r00,vftabscale);
631 vfitab = _mm_cvttpd_epi32(rt);
632 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
633 vfitab = _mm_slli_epi32(vfitab,3);
635 /* REACTION-FIELD ELECTROSTATICS */
636 felec = _mm_mul_pd(qq00,_mm_sub_pd(_mm_mul_pd(rinv00,rinvsq00),krf2));
638 /* CUBIC SPLINE TABLE DISPERSION */
639 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
640 F = _mm_setzero_pd();
641 GMX_MM_TRANSPOSE2_PD(Y,F);
642 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
643 H = _mm_setzero_pd();
644 GMX_MM_TRANSPOSE2_PD(G,H);
645 Heps = _mm_mul_pd(vfeps,H);
646 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
647 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
648 fvdw6 = _mm_mul_pd(c6_00,FF);
650 /* CUBIC SPLINE TABLE REPULSION */
651 vfitab = _mm_add_epi32(vfitab,ifour);
652 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
653 F = _mm_setzero_pd();
654 GMX_MM_TRANSPOSE2_PD(Y,F);
655 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
656 H = _mm_setzero_pd();
657 GMX_MM_TRANSPOSE2_PD(G,H);
658 Heps = _mm_mul_pd(vfeps,H);
659 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
660 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
661 fvdw12 = _mm_mul_pd(c12_00,FF);
662 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
664 fscal = _mm_add_pd(felec,fvdw);
666 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
668 /* Calculate temporary vectorial force */
669 tx = _mm_mul_pd(fscal,dx00);
670 ty = _mm_mul_pd(fscal,dy00);
671 tz = _mm_mul_pd(fscal,dz00);
673 /* Update vectorial force */
674 fix0 = _mm_add_pd(fix0,tx);
675 fiy0 = _mm_add_pd(fiy0,ty);
676 fiz0 = _mm_add_pd(fiz0,tz);
678 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
680 /* Inner loop uses 54 flops */
683 /* End of innermost loop */
685 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
686 f+i_coord_offset,fshift+i_shift_offset);
688 /* Increment number of inner iterations */
689 inneriter += j_index_end - j_index_start;
691 /* Outer loop uses 7 flops */
694 /* Increment number of outer iterations */
697 /* Update outer/inner flops */
699 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*54);