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36 * Note: this file was generated by the GROMACS sse2_double kernel generator.
44 #include "../nb_kernel.h"
45 #include "gromacs/legacyheaders/types/simple.h"
46 #include "gromacs/math/vec.h"
47 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/simd/math_x86_sse2_double.h"
50 #include "kernelutil_x86_sse2_double.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_VF_sse2_double
54 * Electrostatics interaction: CubicSplineTable
55 * VdW interaction: CubicSplineTable
56 * Geometry: Particle-Particle
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecCSTab_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 nvdwtype = fr->ntype;
118 vdwtype = mdatoms->typeA;
120 vftab = kernel_data->table_elec_vdw->data;
121 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
123 /* Avoid stupid compiler warnings */
131 /* Start outer loop over neighborlists */
132 for(iidx=0; iidx<nri; iidx++)
134 /* Load shift vector for this list */
135 i_shift_offset = DIM*shiftidx[iidx];
137 /* Load limits for loop over neighbors */
138 j_index_start = jindex[iidx];
139 j_index_end = jindex[iidx+1];
141 /* Get outer coordinate index */
143 i_coord_offset = DIM*inr;
145 /* Load i particle coords and add shift vector */
146 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
148 fix0 = _mm_setzero_pd();
149 fiy0 = _mm_setzero_pd();
150 fiz0 = _mm_setzero_pd();
152 /* Load parameters for i particles */
153 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
154 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
156 /* Reset potential sums */
157 velecsum = _mm_setzero_pd();
158 vvdwsum = _mm_setzero_pd();
160 /* Start inner kernel loop */
161 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
164 /* Get j neighbor index, and coordinate index */
167 j_coord_offsetA = DIM*jnrA;
168 j_coord_offsetB = DIM*jnrB;
170 /* load j atom coordinates */
171 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
174 /* Calculate displacement vector */
175 dx00 = _mm_sub_pd(ix0,jx0);
176 dy00 = _mm_sub_pd(iy0,jy0);
177 dz00 = _mm_sub_pd(iz0,jz0);
179 /* Calculate squared distance and things based on it */
180 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
182 rinv00 = gmx_mm_invsqrt_pd(rsq00);
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_cvtepi32_pd(vfitab));
204 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
206 /* CUBIC SPLINE TABLE ELECTROSTATICS */
207 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
208 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
209 GMX_MM_TRANSPOSE2_PD(Y,F);
210 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
211 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
212 GMX_MM_TRANSPOSE2_PD(G,H);
213 Heps = _mm_mul_pd(vfeps,H);
214 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
215 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
216 velec = _mm_mul_pd(qq00,VV);
217 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
218 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
220 /* CUBIC SPLINE TABLE DISPERSION */
221 vfitab = _mm_add_epi32(vfitab,ifour);
222 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
223 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
224 GMX_MM_TRANSPOSE2_PD(Y,F);
225 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
226 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
227 GMX_MM_TRANSPOSE2_PD(G,H);
228 Heps = _mm_mul_pd(vfeps,H);
229 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
230 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
231 vvdw6 = _mm_mul_pd(c6_00,VV);
232 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
233 fvdw6 = _mm_mul_pd(c6_00,FF);
235 /* CUBIC SPLINE TABLE REPULSION */
236 vfitab = _mm_add_epi32(vfitab,ifour);
237 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
238 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
239 GMX_MM_TRANSPOSE2_PD(Y,F);
240 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
241 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
242 GMX_MM_TRANSPOSE2_PD(G,H);
243 Heps = _mm_mul_pd(vfeps,H);
244 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
245 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
246 vvdw12 = _mm_mul_pd(c12_00,VV);
247 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
248 fvdw12 = _mm_mul_pd(c12_00,FF);
249 vvdw = _mm_add_pd(vvdw12,vvdw6);
250 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
252 /* Update potential sum for this i atom from the interaction with this j atom. */
253 velecsum = _mm_add_pd(velecsum,velec);
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 73 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 /* Load parameters for j particles */
294 jq0 = _mm_load_sd(charge+jnrA+0);
295 vdwjidx0A = 2*vdwtype[jnrA+0];
297 /**************************
298 * CALCULATE INTERACTIONS *
299 **************************/
301 r00 = _mm_mul_pd(rsq00,rinv00);
303 /* Compute parameters for interactions between i and j atoms */
304 qq00 = _mm_mul_pd(iq0,jq0);
305 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
307 /* Calculate table index by multiplying r with table scale and truncate to integer */
308 rt = _mm_mul_pd(r00,vftabscale);
309 vfitab = _mm_cvttpd_epi32(rt);
310 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
311 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
313 /* CUBIC SPLINE TABLE ELECTROSTATICS */
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 velec = _mm_mul_pd(qq00,VV);
324 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
325 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
327 /* CUBIC SPLINE TABLE DISPERSION */
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 vvdw6 = _mm_mul_pd(c6_00,VV);
339 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
340 fvdw6 = _mm_mul_pd(c6_00,FF);
342 /* CUBIC SPLINE TABLE REPULSION */
343 vfitab = _mm_add_epi32(vfitab,ifour);
344 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
345 F = _mm_setzero_pd();
346 GMX_MM_TRANSPOSE2_PD(Y,F);
347 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
348 H = _mm_setzero_pd();
349 GMX_MM_TRANSPOSE2_PD(G,H);
350 Heps = _mm_mul_pd(vfeps,H);
351 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
352 VV = _mm_add_pd(Y,_mm_mul_pd(vfeps,Fp));
353 vvdw12 = _mm_mul_pd(c12_00,VV);
354 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
355 fvdw12 = _mm_mul_pd(c12_00,FF);
356 vvdw = _mm_add_pd(vvdw12,vvdw6);
357 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
359 /* Update potential sum for this i atom from the interaction with this j atom. */
360 velec = _mm_unpacklo_pd(velec,_mm_setzero_pd());
361 velecsum = _mm_add_pd(velecsum,velec);
362 vvdw = _mm_unpacklo_pd(vvdw,_mm_setzero_pd());
363 vvdwsum = _mm_add_pd(vvdwsum,vvdw);
365 fscal = _mm_add_pd(felec,fvdw);
367 fscal = _mm_unpacklo_pd(fscal,_mm_setzero_pd());
369 /* Calculate temporary vectorial force */
370 tx = _mm_mul_pd(fscal,dx00);
371 ty = _mm_mul_pd(fscal,dy00);
372 tz = _mm_mul_pd(fscal,dz00);
374 /* Update vectorial force */
375 fix0 = _mm_add_pd(fix0,tx);
376 fiy0 = _mm_add_pd(fiy0,ty);
377 fiz0 = _mm_add_pd(fiz0,tz);
379 gmx_mm_decrement_1rvec_1ptr_swizzle_pd(f+j_coord_offsetA,tx,ty,tz);
381 /* Inner loop uses 73 flops */
384 /* End of innermost loop */
386 gmx_mm_update_iforce_1atom_swizzle_pd(fix0,fiy0,fiz0,
387 f+i_coord_offset,fshift+i_shift_offset);
390 /* Update potential energies */
391 gmx_mm_update_1pot_pd(velecsum,kernel_data->energygrp_elec+ggid);
392 gmx_mm_update_1pot_pd(vvdwsum,kernel_data->energygrp_vdw+ggid);
394 /* Increment number of inner iterations */
395 inneriter += j_index_end - j_index_start;
397 /* Outer loop uses 9 flops */
400 /* Increment number of outer iterations */
403 /* Update outer/inner flops */
405 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*9 + inneriter*73);
408 * Gromacs nonbonded kernel: nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse2_double
409 * Electrostatics interaction: CubicSplineTable
410 * VdW interaction: CubicSplineTable
411 * Geometry: Particle-Particle
412 * Calculate force/pot: Force
415 nb_kernel_ElecCSTab_VdwCSTab_GeomP1P1_F_sse2_double
416 (t_nblist * gmx_restrict nlist,
417 rvec * gmx_restrict xx,
418 rvec * gmx_restrict ff,
419 t_forcerec * gmx_restrict fr,
420 t_mdatoms * gmx_restrict mdatoms,
421 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
422 t_nrnb * gmx_restrict nrnb)
424 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
425 * just 0 for non-waters.
426 * Suffixes A,B refer to j loop unrolling done with SSE double precision, e.g. for the two different
427 * jnr indices corresponding to data put in the four positions in the SIMD register.
429 int i_shift_offset,i_coord_offset,outeriter,inneriter;
430 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
432 int j_coord_offsetA,j_coord_offsetB;
433 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
435 real *shiftvec,*fshift,*x,*f;
436 __m128d tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
438 __m128d ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
439 int vdwjidx0A,vdwjidx0B;
440 __m128d jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
441 __m128d dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
442 __m128d velec,felec,velecsum,facel,crf,krf,krf2;
445 __m128d rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
448 __m128d one_sixth = _mm_set1_pd(1.0/6.0);
449 __m128d one_twelfth = _mm_set1_pd(1.0/12.0);
451 __m128i ifour = _mm_set1_epi32(4);
452 __m128d rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
454 __m128d dummy_mask,cutoff_mask;
455 __m128d signbit = gmx_mm_castsi128_pd( _mm_set_epi32(0x80000000,0x00000000,0x80000000,0x00000000) );
456 __m128d one = _mm_set1_pd(1.0);
457 __m128d two = _mm_set1_pd(2.0);
463 jindex = nlist->jindex;
465 shiftidx = nlist->shift;
467 shiftvec = fr->shift_vec[0];
468 fshift = fr->fshift[0];
469 facel = _mm_set1_pd(fr->epsfac);
470 charge = mdatoms->chargeA;
471 nvdwtype = fr->ntype;
473 vdwtype = mdatoms->typeA;
475 vftab = kernel_data->table_elec_vdw->data;
476 vftabscale = _mm_set1_pd(kernel_data->table_elec_vdw->scale);
478 /* Avoid stupid compiler warnings */
486 /* Start outer loop over neighborlists */
487 for(iidx=0; iidx<nri; iidx++)
489 /* Load shift vector for this list */
490 i_shift_offset = DIM*shiftidx[iidx];
492 /* Load limits for loop over neighbors */
493 j_index_start = jindex[iidx];
494 j_index_end = jindex[iidx+1];
496 /* Get outer coordinate index */
498 i_coord_offset = DIM*inr;
500 /* Load i particle coords and add shift vector */
501 gmx_mm_load_shift_and_1rvec_broadcast_pd(shiftvec+i_shift_offset,x+i_coord_offset,&ix0,&iy0,&iz0);
503 fix0 = _mm_setzero_pd();
504 fiy0 = _mm_setzero_pd();
505 fiz0 = _mm_setzero_pd();
507 /* Load parameters for i particles */
508 iq0 = _mm_mul_pd(facel,_mm_load1_pd(charge+inr+0));
509 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
511 /* Start inner kernel loop */
512 for(jidx=j_index_start; jidx<j_index_end-1; jidx+=2)
515 /* Get j neighbor index, and coordinate index */
518 j_coord_offsetA = DIM*jnrA;
519 j_coord_offsetB = DIM*jnrB;
521 /* load j atom coordinates */
522 gmx_mm_load_1rvec_2ptr_swizzle_pd(x+j_coord_offsetA,x+j_coord_offsetB,
525 /* Calculate displacement vector */
526 dx00 = _mm_sub_pd(ix0,jx0);
527 dy00 = _mm_sub_pd(iy0,jy0);
528 dz00 = _mm_sub_pd(iz0,jz0);
530 /* Calculate squared distance and things based on it */
531 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
533 rinv00 = gmx_mm_invsqrt_pd(rsq00);
535 /* Load parameters for j particles */
536 jq0 = gmx_mm_load_2real_swizzle_pd(charge+jnrA+0,charge+jnrB+0);
537 vdwjidx0A = 2*vdwtype[jnrA+0];
538 vdwjidx0B = 2*vdwtype[jnrB+0];
540 /**************************
541 * CALCULATE INTERACTIONS *
542 **************************/
544 r00 = _mm_mul_pd(rsq00,rinv00);
546 /* Compute parameters for interactions between i and j atoms */
547 qq00 = _mm_mul_pd(iq0,jq0);
548 gmx_mm_load_2pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,
549 vdwparam+vdwioffset0+vdwjidx0B,&c6_00,&c12_00);
551 /* Calculate table index by multiplying r with table scale and truncate to integer */
552 rt = _mm_mul_pd(r00,vftabscale);
553 vfitab = _mm_cvttpd_epi32(rt);
554 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
555 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
557 /* CUBIC SPLINE TABLE ELECTROSTATICS */
558 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
559 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
560 GMX_MM_TRANSPOSE2_PD(Y,F);
561 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
562 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
563 GMX_MM_TRANSPOSE2_PD(G,H);
564 Heps = _mm_mul_pd(vfeps,H);
565 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
566 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
567 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
569 /* CUBIC SPLINE TABLE DISPERSION */
570 vfitab = _mm_add_epi32(vfitab,ifour);
571 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
572 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
573 GMX_MM_TRANSPOSE2_PD(Y,F);
574 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
575 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
576 GMX_MM_TRANSPOSE2_PD(G,H);
577 Heps = _mm_mul_pd(vfeps,H);
578 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
579 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
580 fvdw6 = _mm_mul_pd(c6_00,FF);
582 /* CUBIC SPLINE TABLE REPULSION */
583 vfitab = _mm_add_epi32(vfitab,ifour);
584 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
585 F = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) );
586 GMX_MM_TRANSPOSE2_PD(Y,F);
587 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
588 H = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,1) +2);
589 GMX_MM_TRANSPOSE2_PD(G,H);
590 Heps = _mm_mul_pd(vfeps,H);
591 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
592 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
593 fvdw12 = _mm_mul_pd(c12_00,FF);
594 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
596 fscal = _mm_add_pd(felec,fvdw);
598 /* Calculate temporary vectorial force */
599 tx = _mm_mul_pd(fscal,dx00);
600 ty = _mm_mul_pd(fscal,dy00);
601 tz = _mm_mul_pd(fscal,dz00);
603 /* Update vectorial force */
604 fix0 = _mm_add_pd(fix0,tx);
605 fiy0 = _mm_add_pd(fiy0,ty);
606 fiz0 = _mm_add_pd(fiz0,tz);
608 gmx_mm_decrement_1rvec_2ptr_swizzle_pd(f+j_coord_offsetA,f+j_coord_offsetB,tx,ty,tz);
610 /* Inner loop uses 61 flops */
617 j_coord_offsetA = DIM*jnrA;
619 /* load j atom coordinates */
620 gmx_mm_load_1rvec_1ptr_swizzle_pd(x+j_coord_offsetA,
623 /* Calculate displacement vector */
624 dx00 = _mm_sub_pd(ix0,jx0);
625 dy00 = _mm_sub_pd(iy0,jy0);
626 dz00 = _mm_sub_pd(iz0,jz0);
628 /* Calculate squared distance and things based on it */
629 rsq00 = gmx_mm_calc_rsq_pd(dx00,dy00,dz00);
631 rinv00 = gmx_mm_invsqrt_pd(rsq00);
633 /* Load parameters for j particles */
634 jq0 = _mm_load_sd(charge+jnrA+0);
635 vdwjidx0A = 2*vdwtype[jnrA+0];
637 /**************************
638 * CALCULATE INTERACTIONS *
639 **************************/
641 r00 = _mm_mul_pd(rsq00,rinv00);
643 /* Compute parameters for interactions between i and j atoms */
644 qq00 = _mm_mul_pd(iq0,jq0);
645 gmx_mm_load_1pair_swizzle_pd(vdwparam+vdwioffset0+vdwjidx0A,&c6_00,&c12_00);
647 /* Calculate table index by multiplying r with table scale and truncate to integer */
648 rt = _mm_mul_pd(r00,vftabscale);
649 vfitab = _mm_cvttpd_epi32(rt);
650 vfeps = _mm_sub_pd(rt,_mm_cvtepi32_pd(vfitab));
651 vfitab = _mm_slli_epi32(_mm_add_epi32(vfitab,_mm_slli_epi32(vfitab,1)),2);
653 /* CUBIC SPLINE TABLE ELECTROSTATICS */
654 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
655 F = _mm_setzero_pd();
656 GMX_MM_TRANSPOSE2_PD(Y,F);
657 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
658 H = _mm_setzero_pd();
659 GMX_MM_TRANSPOSE2_PD(G,H);
660 Heps = _mm_mul_pd(vfeps,H);
661 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
662 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
663 felec = _mm_xor_pd(signbit,_mm_mul_pd(_mm_mul_pd(qq00,FF),_mm_mul_pd(vftabscale,rinv00)));
665 /* CUBIC SPLINE TABLE DISPERSION */
666 vfitab = _mm_add_epi32(vfitab,ifour);
667 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
668 F = _mm_setzero_pd();
669 GMX_MM_TRANSPOSE2_PD(Y,F);
670 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
671 H = _mm_setzero_pd();
672 GMX_MM_TRANSPOSE2_PD(G,H);
673 Heps = _mm_mul_pd(vfeps,H);
674 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
675 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
676 fvdw6 = _mm_mul_pd(c6_00,FF);
678 /* CUBIC SPLINE TABLE REPULSION */
679 vfitab = _mm_add_epi32(vfitab,ifour);
680 Y = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) );
681 F = _mm_setzero_pd();
682 GMX_MM_TRANSPOSE2_PD(Y,F);
683 G = _mm_load_pd( vftab + gmx_mm_extract_epi32(vfitab,0) +2);
684 H = _mm_setzero_pd();
685 GMX_MM_TRANSPOSE2_PD(G,H);
686 Heps = _mm_mul_pd(vfeps,H);
687 Fp = _mm_add_pd(F,_mm_mul_pd(vfeps,_mm_add_pd(G,Heps)));
688 FF = _mm_add_pd(Fp,_mm_mul_pd(vfeps,_mm_add_pd(G,_mm_add_pd(Heps,Heps))));
689 fvdw12 = _mm_mul_pd(c12_00,FF);
690 fvdw = _mm_xor_pd(signbit,_mm_mul_pd(_mm_add_pd(fvdw6,fvdw12),_mm_mul_pd(vftabscale,rinv00)));
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 61 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 /* Increment number of inner iterations */
717 inneriter += j_index_end - j_index_start;
719 /* Outer loop uses 7 flops */
722 /* Increment number of outer iterations */
725 /* Update outer/inner flops */
727 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*7 + inneriter*61);